# cl_id

name: Phosphotyrosine
cas: 108321-25-1
chebiid: CHEBI:37788
dtxsid: DTXSID00176234
formula: C9H12NO6P
inchikey: DCWXELXMIBXGTH-QMMMGPOBSA-N
norman_susdat_id: NS00068548
pubchem_cid: 30819
smiles: N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
inchi:
InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1


name: 9-(2,5-Di-O-phosphonopentofuranosyl)-9H-purin-6-amine
cas: 108347-94-0
dtxsid: DTXSID70959011
formula: C10H15N5O10P2
inchikey: AEOBEOJCBAYXBA-KQYNXXCUSA-N
norman_susdat_id: NS00069786
pubchem_cid: 440141
smiles: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
inchi:
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1


name: Scleroderolide
cas: 108354-17-2
dtxsid: DTXSID50893262
formula: C18H16O6
inchikey: MYDJDVOVZVSVIE-ZETCQYMHSA-N
norman_susdat_id: NS00094923
pubchem_cid: 13786694
smiles: C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C
inchi:
InChI=1S/C18H16O6/c1-6-5-8(19)15-10-9(6)16-12(18(3,4)7(2)23-16)13(20)11(10)14(21)17(22)24-15/h5,7,19-20H,1-4H3/t7-/m0/s1


name: Methylamino-Phenylalanyl-Leucyl-Hydroxamic Acid
cas: 108383-58-0
dtxsid: DTXSID50910706
formula: C18H27N3O4
inchikey: MOPRTFSMCQNUCT-CABCVRRESA-N
norman_susdat_id: NS00069431
pubchem_cid: 194777
smiles: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
inchi:
InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1


name: Alditol 6-phosphate | D-glucitol 6-phosphate
cas: 108392-12-7
chebiid: CHEBI:17044
dtxsid: DTXSID20864641
formula: C6H15O9P
inchikey: GACTWZZMVMUKNG-SLPGGIOYSA-N
norman_susdat_id: NS00069023
pubchem_cid: 152306
smiles: O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
inchi:
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1


name: N,N,N-Tributylbutan-1-aminium nonafluorobutane-1-sulfonate
cas: 108427-52-7
dtxsid: DTXSID80584994
formula: C20H36F9NO3S
inchikey: VECGWISURDHBJL-UHFFFAOYSA-M
norman_susdat_id: NS00111599
smiles: CCCC[N+](CCCC)(CCCC)CCCC.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C16H36N.C4HF9O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-16H2,1-4H3;(H,14,15,16)/q+1;/p-1


name: 4,5,6,7-Tetrabromo-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)-2,3-dihydro-1H-indene
cas: 1084889-51-9
chemspiderid: 21119315
dtxsid: DTXSID30858238
formula: C18H12Br8
inchikey: MVUXOUVWNWWKOU-UHFFFAOYSA-N
norman_susdat_id: NS00007442
pubchem_cid: 71751282
smiles: CC1(C)CC(C)(c2c1c(Br)c(Br)c(Br)c2Br)c1cc(Br)c(Br)c(Br)c1Br
inchi:
InChI=1S/C18H12Br8/c1-17(2)5-18(3,6-4-7(19)11(21)14(24)10(6)20)9-8(17)12(22)15(25)16(26)13(9)23/h4H,5H2,1-3H3


name: Cr-8
cas: 1084893-56-0
dtxsid: DTXSID80436984
formula: C24H29N7O
inchikey: HOCBJBNQIQQQGT-LJQANCHMSA-N
norman_susdat_id: NS00071534
pubchem_cid: 10224714
smiles: CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
inchi:
InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1


name: 3-benzyl-3-azaspiro[5.5]undecane hydrochloride
cas: 1085-84-3
dtxsid: DTXSID80148575
formula: C17H25N
inchikey: CJZHVBQUTWNTNC-UHFFFAOYSA-N
norman_susdat_id: NS00041639
pubchem_cid: 6451182
smiles: Cl.C=1C=CC(=CC1)CN2CCC3(CC2)CCCCC3
inchi:
InChI=1/C17H25N.ClH/c1-3-7-16(8-4-1)15-18-13-11-17(12-14-18)9-5-2-6-10-17;/h1,3-4,7-8H,2,5-6,9-15H2;1H


name: 7,8-Dimethylalloxazine
cas: 1086-80-2
chebiid: CHEBI:37323
chemspiderid: 4483963
dtxsid: DTXSID70148600
formula: C12H10N4O2
inchikey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N
norman_susdat_id: NS00023504
pubchem_cid: 5326566
smiles: Cc1cc2c(cc1C)nc1c(=O)[nH]c(=O)[nH]c1n2
inchi:
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)


name: Traversianal
cas: 108605-66-9
chemspiderid: 4946207
dtxsid: DTXSID40891818
formula: C20H28O3
inchikey: QXVAWAHULUVLPT-FHIBGDQLSA-N
norman_susdat_id: NS00094890
pubchem_cid: 6442110
smiles: C[C@@H]1CC(=O)[C@]/2([C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)C(=C)C)C)O
inchi:
InChI=1S/C20H28O3/c1-12(2)15-7-8-19(4)10-17-13(3)9-18(22)20(17,23)14(11-21)5-6-16(15)19/h5,11,13,15-17,23H,1,6-10H2,2-4H3/b14-5-/t13-,15-,16+,17-,19-,20+/m1/s1


name: Omipalisib
cas: 1086062-66-9
chebiid: CHEBI:95093
dtxsid: DTXSID10148604
formula: C25H17F2N5O3S
inchikey: CGBJSGAELGCMKE-UHFFFAOYSA-N
norman_susdat_id: NS00072582
pubchem_cid: 25167777
smiles: COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
inchi:
InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3


name: Mizolastine
cas: 108612-45-9
chebiid: CHEBI:31857
chemspiderid: 59315
dtxsid: DTXSID5046801
formula: C24H25F1N6O1
inchikey: PVLJETXTTWAYEW-UHFFFAOYSA-N
norman_susdat_id: NS00002280
pubchem_cid: 65906
smiles: CN(C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1)c1nccc(=O)[nH]1
inchi:
InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)


name: Methyl 7,10,13,16,19-docosapentaenoate, (7Z,10Z,13Z,16Z,19Z)-
cas: 108698-02-8
formula: C23H36O2
inchikey: PTFHIRHGARALFY-JEBPEJKESA-N
norman_susdat_id: NS00096697
smiles: CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC
inchi:
InChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-


name: lanreotide
cas: 108736-35-2
chemspiderid: 64450
formula: C54H69N11O10S2
inchikey: PUDHBTGHUJUUFI-UHFFFAOYSA-N
norman_susdat_id: NS00005999
pubchem_cid: 71349
inchi:
InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)

smiles:
CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(C(C)O)C(N)=O)NC(=O)C(N)Cc1ccc2ccccc2c1


name: Fluorexon
cas: 108750-13-6
chebiid: CHEBI:51903
formula: C30H26N2O13
inchikey: DEGAKNSWVGKMLS-UHFFFAOYSA-N
norman_susdat_id: NS00069857
pubchem_cid: 65079
smiles: O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21
inchi:
InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)


name: Prazole
cas: 108785-69-9
dtxsid: DTXSID00869492
formula: C21H26F3N5
inchikey: BNRMWKUVWLKDQJ-YJBOKZPZSA-N
norman_susdat_id: NS00068300
pubchem_cid: 20055414
smiles: FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)c1
inchi:
InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1


cas: 108797-85-9
chemspiderid: 77831
dtxsid: DTXSID9041281
formula: C16H36N1O6S1
inchikey: FAWBMRXIDCEGBG-UHFFFAOYNA-N
norman_susdat_id: NS00020925
pubchem_cid: NA
smiles: CCCCC(CC)COCC(O)C[N+](C)(C)CC(O)CS(=O)(=O)O
name:
1-Propanaminium, 3-[(2-ethylhexyl)oxy]-2-hydroxy-N-(2-hydroxy-3-sulfopropyl)-N,N-dimethyl-, inner salt

inchi:
InChI=1S/C16H35NO6S/c1-5-7-8-14(6-2)11-23-12-15(18)9-17(3,4)10-16(19)13-24(20,21)22/h14-16,18-19H,5-13H2,1-4H3/p+1/t14-,15+,16-/m1/s1


name: Lumiflavine
cas: 1088-56-8
chebiid: CHEBI:43661
chemspiderid: 59571
dtxsid: DTXSID10148745
formula: C13H12N4O2
inchikey: KPDQZGKJTJRBGU-UHFFFAOYSA-N
norman_susdat_id: NS00023508
pubchem_cid: 66184
smiles: Cn1c2c(cc(C)c(C)c2)nc2c(=O)[nH]c(=O)nc12
inchi:
InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)


name: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
cas: 1088496-61-0
formula: C17H20N4O2
inchikey: NNFDQABYXZBKRK-UHFFFAOYSA-N
norman_susdat_id: NS00072600
pubchem_cid: 25058133
smiles: CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
inchi:
InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)


name: Filorexant
cas: 1088991-73-4
dtxsid: DTXSID50148764
formula: C24H25FN4O2
inchikey: NPFDWHQSDBWQLH-QZTJIDSGSA-N
norman_susdat_id: NS00072550
smiles: Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
inchi:
InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1


name: 17-Hydroxy-estr-5(10)-en-3-one
cas: 1089-78-7
chebiid: CHEBI:79759
chemspiderid: 205635
dtxsid: DTXSID90148768
formula: C18H26O2
inchikey: BAZGVDKAIHZPOH-ZBRFXRBCSA-N
norman_susdat_id: NS00023511
pubchem_cid: 235672
smiles: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CCC2O
inchi:
InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1


name: Atenolol met 6 - 264
cas: 108913-85-5
chemspiderid: 62967944
formula: C14H20N2O3
inchikey: SXJUENPYXDHTLC-UHFFFAOYSA-N
norman_susdat_id: NS00000759
pubchem_cid: 86150201
smiles: O(c1ccc(CC(N)=O)cc1)CC(CNC(C)C)=O
inchi:
InChI=1S/C14H20N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,16H,7-9H2,1-2H3,(H2,15,18)


name: Octadecanamide, N,N'-methylenebis-
cas: 109-23-9
chemspiderid: 60313
dtxsid: DTXSID1059365
formula: C37H74N2O2
inchikey: FTQWRYSLUYAIRQ-UHFFFAOYSA-N
norman_susdat_id: NS00020370
pubchem_cid: 66954
smiles: CCCCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C37H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(40)38-35-39-37(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3,(H,38,40)(H,39,41)


name: N-[3-(Dimethylamino)propyl]oleamide
cas: 109-28-4
chemspiderid: 4758830
dtxsid: DTXSID10873803
formula: C23H46N2O1
inchikey: UCWYGNTYSWIDSW-VAWYXSNFSA-N
norman_susdat_id: NS00013918
pubchem_cid: 5944378
smiles: CCCCCCCC/C=C/CCCCCCCC(=O)NCCCN(C)C
inchi:
InChI=1S/C23H46N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h11-12H,4-10,13-22H2,1-3H3,(H,24,26)/b12-11+


name: Oxydiethylene stearate
cas: 109-30-8
chemspiderid: 54985
dtxsid: DTXSID80861732
formula: C40H78O5
inchikey: YKDMBTQVKVEMSA-UHFFFAOYSA-N
norman_susdat_id: NS00013939
pubchem_cid: 61026
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3


name: Octyl stearate
cas: 109-36-4
formula: C26H52O2
inchikey: IIGMITQLXAGZTL-UHFFFAOYSA-N
norman_susdat_id: NS00078892
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC
inchi:
InChI=1/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h3-25H2,1-2H3


name: 2-Butoxyethyl stearate
cas: 109-38-6
chemspiderid: 59448
dtxsid: DTXSID1059369
formula: C24H48O3
inchikey: NHUXFMNHQIITCP-UHFFFAOYSA-N
norman_susdat_id: NS00023520
pubchem_cid: 66058
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCOCCCC
inchi:
InChI=1S/C24H48O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h3-23H2,1-2H3


name: 9-Octadecenoic acid (9Z)-, 2-butoxyethyl ester
cas: 109-39-7
chemspiderid: 4517128
dtxsid: DTXSID0059370
formula: C24H46O3
inchikey: LBUOSVPOVIEPLJ-UHFFFAOYSA-N
norman_susdat_id: NS00023521
pubchem_cid: 66959
smiles: CCCCCCCC/C=CCCCCCCCC(=O)OCCOCCCC
inchi:
InChI=1S/C24H46O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h12-13H,3-11,14-23H2,1-2H3/b13-12-


name: (S)-3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benazepine-1-acetic acid 1,1-dimethyl ethyl ester
cas: 109010-60-8
chemspiderid: 2906963
formula: C16H22N2O3
inchikey: QTEDVVHLTMELTB-UHFFFAOYSA-N
norman_susdat_id: NS00001963
pubchem_cid: 3674165
smiles: CC(C)(C)OC(=O)CN1c2ccccc2CCC(N)C1=O
inchi:
InChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20/h4-7,12H,8-10,17H2,1-3H3


name: Dansylglycine
cas: 1091-85-6
chemspiderid: 63832
dtxsid: DTXSID00148815
formula: C14H16N2O4S1
inchikey: QHFXORCWAQTTGH-UHFFFAOYSA-N
norman_susdat_id: NS00023516
pubchem_cid: 70666
smiles: CN(C)c1cccc2c(cccc12)S(=O)(=O)NCC(=O)O
inchi:
InChI=1S/C14H16N2O4S/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18/h3-8,15H,9H2,1-2H3,(H,17,18)


name: 1,4-Dihydroestradiol 3-methyl ether
cas: 1091-93-6
chebiid: CHEBI:34341
chemspiderid: 92117
dtxsid: DTXSID60148816
formula: C19H28O2
inchikey: XFFZLECPCHQJIR-GFEQUFNTSA-N
norman_susdat_id: NS00007095
pubchem_cid: 101963
smiles: COC1=CCC2=C(CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1
inchi:
InChI=1S/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1


name: Boc-L-cyclohexylglycine
cas: 109183-71-3
chemspiderid: 2796956
dtxsid: DTXSID80426481
formula: C13H23N1O4
inchikey: QSUXZIPXYDQFCX-JTQLQIEISA-N
norman_susdat_id: NS00015794
pubchem_cid: 7004938
smiles: CC(C)(C)OC(=O)NC(C1CCCCC1)C(=O)O
inchi:
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1


name: Ketocaine
cas: 1092-46-2
formula: C18H29NO2
inchikey: UXAWFWFJXIANHZ-UHFFFAOYSA-N
norman_susdat_id: NS00079846
smiles: CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C
inchi:
InChI=1/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3


name: 1-[2-[2-[bis(isopropyl)amino]ethoxy]phenyl]butan-1-one hydrochloride
cas: 1092-47-3
dtxsid: DTXSID20911028
formula: C18H29NO2
inchikey: KLTGHWCBYMXNQD-UHFFFAOYSA-N
norman_susdat_id: NS00042042
pubchem_cid: 68946
smiles: Cl.O=C(C=1C=CC=CC1OCCN(C(C)C)C(C)C)CCC
inchi:
InChI=1/C18H29NO2.ClH/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5;/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3;1H


name: Englitazone
cas: 109229-57-4
dtxsid: DTXSID80883191
formula: C20H19NO3S
inchikey: MVDXXGIBARMXSA-SJLPKXTDSA-N
norman_susdat_id: NS00070109
smiles: O=C1NC(=O)[C@@H](Cc2ccc3c(c2)CC[C@H](Cc2ccccc2)O3)S1
inchi:
InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)/t16-,18-/m1/s1


name: Poziotinib
cas: 1092364-38-9
dtxsid: DTXSID80148853
formula: C23H21Cl2FN4O3
inchikey: LPFWVDIFUFFKJU-UHFFFAOYSA-N
norman_susdat_id: NS00073099
pubchem_cid: 25127713
smiles: C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
inchi:
InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)


name: Pp121
cas: 1092788-83-4
chebiid: CHEBI:50915
dtxsid: DTXSID00648002
formula: C17H17N7
inchikey: NVRXTLZYXZNATH-UHFFFAOYSA-N
norman_susdat_id: NS00071615
pubchem_cid: 24905142
smiles: Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
inchi:
InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)


name: Allopumiliotoxin 323B'
cas: 109279-26-7
dtxsid: DTXSID10897084
formula: C19H33NO3
inchikey: DQSBNMJLDZIARX-OSJHGSQXSA-N
norman_susdat_id: NS00075391
smiles: [H][C@@]12CCCN1CC(=C/C(C)CC=C(/C)[C@@H](O)CC)[C@@H](O)[C@]2(C)O
inchi:
InChI=1S/C19H33NO3/c1-5-16(21)14(3)9-8-13(2)11-15-12-20-10-6-7-17(20)19(4,23)18(15)22/h9,11,13,16-18,21-23H,5-8,10,12H2,1-4H3/b14-9+,15-11+/t13?,16-,17-,18+,19+/m0/s1


name: Diflufenzopyr
cas: 109293-97-2
chemspiderid: 4816775
dtxsid: DTXSID8034538
formula: C15H12F2N4O3
inchikey: IRJQWZWMQCVOLA-DNTJNYDQSA-N
norman_susdat_id: NS00003816
pubchem_cid: 6125184
smiles: CC(=N/NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(O)=O
inchi:
InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+


name: Clostebol
cas: 1093-58-9
chebiid: CHEBI:135372
chemspiderid: 62171
dtxsid: DTXSID5046192
formula: C19H27Cl1O2
inchikey: KCZCIYZKSLLNNH-FBPKJDBXSA-N
norman_susdat_id: NS00007106
pubchem_cid: 68947
smiles: C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
inchi:
InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1


name: 5-amino-2-methyl-n-(1r-naphthalen-1-yl-ethyl)-benzamide
cas: 1093070-16-6
chebiid: CHEBI:167176
formula: C20H20N2O
inchikey: UVERBUNNCOKGNZ-CQSZACIVSA-N
norman_susdat_id: NS00072489
pubchem_cid: 24941262
smiles: Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
inchi:
InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1


name: Actimis
cas: 1093108-50-9
formula: C25H26F3N5O3
inchikey: XEOSTBFUCNZKGS-UHFFFAOYSA-N
norman_susdat_id: NS00070339
pubchem_cid: 45270144
smiles: CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
inchi:
InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35)


name: Veledimex
cas: 1093130-72-3
dtxsid: DTXSID00148875
formula: C27H38N2O3
inchikey: LZWZPGLVHLSWQX-XMMPIXPASA-N
norman_susdat_id: NS00073134
pubchem_cid: 57751161
smiles: CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
inchi:
InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1


name: Propanamide,3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-Npropyl-
cas: 1093205-93-6
chemspiderid: 29289766
formula: C15H21N3O2
inchikey: YEAJJBVTZYRLMH-UHFFFAOYSA-N
norman_susdat_id: NS00007257
pubchem_cid: 46833662
smiles: CCCNC(=O)C(C)(C)COc1cccc(N)c1C#N
inchi:
InChI=1S/C15H21N3O2/c1-4-8-18-14(19)15(2,3)10-20-13-7-5-6-12(17)11(13)9-16/h5-7H,4,8,10,17H2,1-3H3,(H,18,19)


name: Flovent
cas: 1093258-28-6
chebiid: CHEBI:31441
dtxsid: DTXSID90861026
formula: C25H31F3O5S
inchikey: WMWTYOKRWGGJOA-CENSZEJFSA-N
norman_susdat_id: NS00069576
pubchem_cid: 444036
inchi:
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1

smiles:
CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C


cas: 1093403-33-8
dtxsid: DTXSID00648729
formula: C26H24N6O2S2
inchikey: LAMQVIQMVKWXOC-UHFFFAOYSA-N
norman_susdat_id: NS00072553
pubchem_cid: 25108829
smiles: Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1
name:
4-Methyl-N-(2-{3-[(morpholin-4-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide

inchi:
InChI=1S/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)


name: GSK-2251052
cas: 1093643-37-8
dtxsid: DTXSID20148913
formula: C11H16BNO4
inchikey: FXQIIDINBDJDKL-SNVBAGLBSA-N
norman_susdat_id: NS00073586
pubchem_cid: 46836890
smiles: NC[C@H]1OB(O)c2c(OCCCO)cccc21
inchi:
InChI=1S/C11H16BNO4/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10/h1,3-4,10,14-15H,2,5-7,13H2/t10-/m1/s1


name: β-Nicotinamide mononucleotide
cas: 1094-61-7
chebiid: CHEBI:16171
chemspiderid: 13553
formula: C11H16N2O8P1
inchikey: DAYLJWODMCOQEW-TURQNECASA-N
norman_susdat_id: NS00015024
pubchem_cid: 14180
smiles: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N
inchi:
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1


name: 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol
cas: 1094042-01-9
chemspiderid: 24606031
dtxsid: DTXSID70648731
formula: C23H27N3O4
inchikey: NUIKTBLZSPQGCP-UHFFFAOYSA-N
norman_susdat_id: NS00016782
pubchem_cid: 25110406
smiles: CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC
inchi:
InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3


name: Fmoc-His(Trt)-OH
cas: 109425-51-6
chemspiderid: 9597075
dtxsid: DTXSID80465310
formula: C40H33N3O4
inchikey: XXMYDXUIZKNHDT-QNGWXLTQSA-N
norman_susdat_id: NS00005970
pubchem_cid: 11422193
smiles: OC(=O)[C@H](Cc1cn(cn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12
inchi:
InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1


name: Venlafaxine N-Oxide
cas: 1094598-37-4
chemspiderid: 52324370
dtxsid: DTXSID90891489
formula: C17H27N1O3
inchikey: LASJEFFANGIOGZ-UHFFFAOYSA-N
norman_susdat_id: NS00000630
pubchem_cid: 76559643
smiles: OC1(C(C2=CC=C(OC)C=C2)C[N+](C)(C)[O-])CCCCC1
inchi:
InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3


name: Sildenafil N-oxide
cas: 1094598-75-0
chemspiderid: 27523930
dtxsid: DTXSID20148938
formula: C22H30N6O5S1
inchikey: JQGFLCMKCZPSEC-UHFFFAOYSA-N
norman_susdat_id: NS00015879
pubchem_cid: 25144335
smiles: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(=O)(CC1)C)C
inchi:
InChI=1S/C22H30N6O5S/c1-5-7-17-19-20(26(3)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)33-6-2)34(31,32)27-10-12-28(4,30)13-11-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)


name: Oleic acid, compound with morpholine (1:1)
cas: 1095-66-5
formula: C18H34O2.C4H9NO
inchikey: OBMBYGXRLQQDHH-KVVVOXFISA-N
norman_susdat_id: NS00079610
smiles: CCCCCCCC\C=C/CCCCCCCC(=O)O.C1COCCN1
inchi:
InChI=1/C18H34O2.C4H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-6-4-2-5-1/h9-10H,2-8,11-17H2,1H3,(H,19,20);5H,1-4H2


name: Methadone hydrochloride
cas: 1095-90-5
chebiid: CHEBI:50140
dtxsid: DTXSID2020501
formula: C21H28ClNO
inchikey: FJQXCDYVZAHXNS-UHFFFAOYSA-N
norman_susdat_id: NS00076214
smiles: Cl.CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi:
InChI=1/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H


name: Glasdegib
cas: 1095173-27-5
chebiid: CHEBI:145428
formula: C21H22N6O
inchikey: SFNSLLSYNZWZQG-VQIMIIECSA-N
norman_susdat_id: NS00072929
smiles: CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
inchi:
InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1


name: 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodotetradecane
cas: 109574-84-7
chemspiderid: 14680278
dtxsid: DTXSID80546557
formula: C14H16F13I1
inchikey: GVWXUPPPAHSALU-UHFFFAOYSA-N
norman_susdat_id: NS00018738
pubchem_cid: 13680172
smiles: CCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H16F13I/c1-2-3-4-5-6-8(28)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8H,2-7H2,1H3


name: 4-Anilino-1-benzylpiperidine-4-carboxamide
cas: 1096-03-3
chemspiderid: 63834
dtxsid: DTXSID70148988
formula: C19H23N3O1
inchikey: PUFOFCNHIWPPNN-UHFFFAOYSA-N
norman_susdat_id: NS00023525
pubchem_cid: 70668
smiles: NC(=O)C1(CCN(Cc2ccccc2)CC1)Nc1ccccc1
inchi:
InChI=1S/C19H23N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2,(H2,20,23)


name: Pregna-4,16-diene-3,20-dione
cas: 1096-38-4
chebiid: CHEBI:18204
dtxsid: DTXSID10862535
formula: C21H28O2
inchikey: VRRHHTISESGZFN-RKFFNLMFSA-N
norman_susdat_id: NS00041680
pubchem_cid: 101964
smiles: O=C1C=C2CCC3C4CC=C(C(=O)C)C4(C)CCC3C2(C)CC1
inchi:
InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3


name: 9,10-Anthracenedione, 1-(cyclohexylamino)-
cas: 1096-48-6
chemspiderid: 63835
dtxsid: DTXSID2061484
formula: C20H19N1O2
inchikey: BWQIGAJDKXZJTG-UHFFFAOYSA-N
norman_susdat_id: NS00023527
pubchem_cid: 70669
smiles: O=C1c2c(cccc2)C(=O)c2c1cccc2NC1CCCCC1
inchi:
InChI=1S/C20H19NO2/c22-19-14-9-4-5-10-15(14)20(23)18-16(19)11-6-12-17(18)21-13-7-2-1-3-8-13/h4-6,9-13,21H,1-3,7-8H2


name: 2,3,5-triphenyltetrazolium bromide
cas: 1096-80-6
dtxsid: DTXSID60892988
formula: C19H16N4
inchikey: KMEUWWJICRYLBZ-UHFFFAOYSA-N
norman_susdat_id: NS00041681
pubchem_cid: 506591
smiles: [Br-].N1=C(C=2C=CC=CC2)[NH2+]N(C=3C=CC=CC3)N1C=4C=CC=CC4
inchi:
InChI=1/C19H16N4.BrH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H,(H,20,21);1H


name: 1,1-Methylenedi-2-naphthol
cas: 1096-84-0
chemspiderid: 13559
dtxsid: DTXSID8074447
formula: C21H16O2
inchikey: ZPANWZBSGMDWON-UHFFFAOYSA-N
norman_susdat_id: NS00023528
pubchem_cid: 14187
smiles: Oc1ccc2ccccc2c1Cc1c2ccccc2ccc1O
inchi:
InChI=1S/C21H16O2/c22-20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)23/h1-12,22-23H,13H2


name: Narceine hydrochloride
cas: 1096-15-8
formula: C23H27NO8.ClH
inchikey: QDFXBTCNMNZVHX-UHFFFAOYSA-N
norman_susdat_id: NS00081349
smiles: Cl.COc1ccc(C(=O)Cc2c(CCN(C)C)cc3OCOc3c2OC)c(C(=O)O)c1OC
inchi:
InChI=1/C23H27NO8.ClH/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27;/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27);1H


name: Dihydrotamoxifen
cas: 109640-20-2
dtxsid: DTXSID60148997
formula: C26H31NO
inchikey: YUFAHBUWIVNVNJ-IZZNHLLZSA-N
norman_susdat_id: NS00070204
smiles: CC[C@@H](c1ccccc1)[C@H](c1ccccc1)c1ccc(OCCN(C)C)cc1
inchi:
InChI=1S/C26H31NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18,25-26H,4,19-20H2,1-3H3/t25-,26+/m0/s1


cas: 109669-84-3
dtxsid: DTXSID00893318
formula: C19H21ClF17N2Na3O12S3
inchikey: JJVWYDNIARNCCI-UHFFFAOYSA-K
norman_susdat_id: NS00108936
name:
N-(Carboxymethyl)-N-[3-[[(perfluorooctyl)sulfonyl]amino]propyl]-N,N-bis(2-hydroxy-3-sulfopropyl)ammonium chloride, trisodium

inchi:
InChI=1/C19H23F17N2O12S3.ClH.3Na/c20-12(21,14(24,25)16(28,29)18(32,33)34)13(22,23)15(26,27)17(30,31)19(35,36)53(49,50)37-2-1-3-38(6-11(41)42,4-9(39)7-51(43,44)45)5-10(40)8-52(46,47)48;;;;/h9-10,39-40H,1-8H2,(H,41,42)(H,43,44,45)(H,46,47,48);1H;;;/q;;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].[Cl-].OC(C[N+](CCC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CC(O)CS([O-])(=O)=O)CC(O)=O)CS([O-])(=O)=O


name: 16a,17-epoxypregn-4-ene-3,20-dione
cas: 1097-51-4
chebiid: CHEBI:34167
formula: C21H28O3
inchikey: LHNVKVKZPHUYQO-SRWWVFQWSA-N
norman_susdat_id: NS00042054
pubchem_cid: 101966
smiles: O=C1C=C2CCC3C(CCC4(C)C3CC5OC54C(=O)C)C2(C)CC1
inchi:
InChI=1/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3


name: [13C12] 1,2,3,7,8-PeCDF
cas: 109719-77-9
chemspiderid: 160092
dtxsid: DTXSID80911302
formula: C12H3Cl5O
inchikey: SBMIVUVRFPGOEB-WCGVKTIYSA-N
norman_susdat_id: NS00066912
pubchem_cid: 184109
smiles: Cl[13c]1[13cH][13c]2o[13c]3[13cH][13c](Cl)[13c](Cl)[13c](Cl)[13c]3[13c]2[13cH][13c]1Cl
inchi:
InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1


name: [13C12] 1,2,3,7,8-PeCDD
cas: 109719-79-1
chemspiderid: 160093
dtxsid: DTXSID40911303
formula: C12H3Cl5O2
inchikey: FSPZPQQWDODWAU-WCGVKTIYSA-N
norman_susdat_id: NS00066911
pubchem_cid: 184110
smiles: Cl[13c]1[13cH][13c]2O[13c]3[13cH][13c](Cl)[13c](Cl)[13c](Cl)[13c]3O[13c]2[13cH][13c]1Cl
inchi:
InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1


name: [13C12] 1,2,3,6,7,8-HxCDD
cas: 109719-81-5
chemspiderid: 160094
dtxsid: DTXSID00911304
formula: C12H2Cl6O2
inchikey: YCLUIPQDHHPDJJ-WCGVKTIYSA-N
norman_susdat_id: NS00066907
pubchem_cid: 184111
smiles: Cl[13c]1[13cH][13c]2O[13c]3[13c](Cl)[13c](Cl)[13c](Cl)[13cH][13c]3O[13c]2[13c](Cl)[13c]1Cl
inchi:
InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1


name: [13C12] 1,2,3,4,6,7,8-HpCDD
cas: 109719-83-7
chemspiderid: 160095
dtxsid: DTXSID60911305
formula: C12HCl7O2
inchikey: WCLNVRQZUKYVAI-WCGVKTIYSA-N
norman_susdat_id: NS00066902
pubchem_cid: 184112
smiles: Cl[13c]1[13cH][13c]2O[13c]3[13c](Cl)[13c](Cl)[13c](Cl)[13c](Cl)[13c]3O[13c]2[13c](Cl)[13c]1Cl
inchi:
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1


name: bisoprolol TP M1
cas: 109791-17-5
chemspiderid: 52083802
formula: C18H29N1O6
inchikey: SABXUALGJDKAEK-UHFFFAOYSA-N
norman_susdat_id: NS00008248
pubchem_cid: 91810599
smiles: CC(C)NCC(O)COc1ccc(COCCOC(C)C(O)=O)cc1
inchi:
InChI=1S/C18H29NO6/c1-13(2)19-10-16(20)12-25-17-6-4-15(5-7-17)11-23-8-9-24-14(3)18(21)22/h4-7,13-14,16,19-20H,8-12H2,1-3H3,(H,21,22)


name: ASP-3026
cas: 1097917-15-1
chebiid: CHEBI:167650
dtxsid: DTXSID90149038
formula: C29H40N8O3S
inchikey: MGGBYMDAPCCKCT-UHFFFAOYSA-N
norman_susdat_id: NS00072891
pubchem_cid: 25134326
smiles: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
inchi:
InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)


name: Pregnanetriol
cas: 1098-45-9
chebiid: CHEBI:34464
chemspiderid: 92121
formula: C21H36O3
inchikey: SCPADBBISMMJAW-UHHUKTEYSA-N
norman_susdat_id: NS00018326
pubchem_cid: 101967
smiles: CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O
inchi:
InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1


name: Triflupromazine hydrochloride
cas: 1098-60-8
chebiid: CHEBI:9712
formula: C18H19F3N2S.ClH
inchikey: FTNWXGFYRHWUKG-UHFFFAOYSA-N
norman_susdat_id: NS00079847
smiles: Cl.CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F
inchi:
InChI=1/C18H19F3N2S.ClH/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H


name: Pyrithioxine
cas: 1098-97-1
chebiid: CHEBI:135554
chemspiderid: 13561
dtxsid: DTXSID3048362
formula: C16H20N2O4S2
inchikey: SIXLXDIJGIWWFU-UHFFFAOYSA-N
norman_susdat_id: NS00010168
pubchem_cid: 14190
smiles: Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
inchi:
InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorononadecane
cas: 109856-51-1
dtxsid: DTXSID90895280
formula: C19H25F15
inchikey: VBBUVVVBWWTFOL-UHFFFAOYSA-N
norman_susdat_id: NS00112073
smiles: CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C19H25F15/c1-2-3-4-5-6-7-8-9-10-11-12-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h2-12H2,1H3


name: Granisetron
cas: 109889-09-0
chemspiderid: 3390
dtxsid: DTXSID0023111
formula: C18H24N4O1
inchikey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
norman_susdat_id: NS00001739
pubchem_cid: 3510
smiles: CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12
inchi:
InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)


name: Acetic acid, (triphenylphosphoranylidene)-, ethyl ester
cas: 1099-45-2
chemspiderid: 63836
dtxsid: DTXSID7061485
formula: C22H21O2P1
inchikey: IIHPVYJPDKJYOU-UHFFFAOYSA-N
norman_susdat_id: NS00023533
pubchem_cid: 70670
smiles: CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3


name: Sodium (3ß)-androst-5-en-17-one 3-sulphate
cas: 1099-87-2
formula: C19H28O5S.Na
inchikey: OOWTWRVLMUIUMF-UHFFFAOYSA-M
norman_susdat_id: NS00079392
smiles: CC12CCC3C(CCC4=CC(CCC34C)OS(=O)(=O)O[Na])C1CCC2=O
inchi:
InChI=1/C19H28O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h11,13-16H,3-10H2,1-2H3,(H,21,22,23);/q;+1/p-1/rC19H27NaO5S/c1-18-9-7-13(24-26(22,23)25-20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-16H,3-10H2,1-2H3


name: Kifunensine
cas: 109944-15-2
dtxsid: DTXSID60883199
formula: C8H12N2O6
inchikey: OIURYJWYVIAOCW-PQMKYFCFSA-N
norman_susdat_id: NS00069209
pubchem_cid: 130611
smiles: O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O
inchi:
InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1


name: Ethyldimethyl(octadecyl)ammonium ethyl sulphate
cas: 110-07-6
dtxsid: DTXSID9059381
formula: C22H48N
inchikey: NRLUCCYRQRCHIJ-UHFFFAOYSA-M
norman_susdat_id: NS00041328
pubchem_cid: 66963
smiles: O=S(=O)([O-])OCC.CCCCCCCCCCCCCCCCCC[N+](C)(C)CC
inchi:
InChI=1/C22H48N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;1-2-6-7(3,4)5/h5-22H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1


name: Oleyl sarcosine
cas: 110-25-8
chemspiderid: 4732376
dtxsid: DTXSID5042243
formula: C21H39N1O3
inchikey: DIOYAVUHUXAUPX-ZHACJKMWSA-N
norman_susdat_id: NS00003064
pubchem_cid: 5879967
smiles: CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(O)=O
inchi:
InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10+


name: Hexanedioic acid, decyl octyl ester
cas: 110-29-2
chemspiderid: 7752
dtxsid: DTXSID5026839
formula: C24H46O4
inchikey: NWSGBTCJMJADLE-UHFFFAOYSA-N
norman_susdat_id: NS00021513
pubchem_cid: 8043
smiles: CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
inchi:
InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-18-22-28-24(26)20-16-15-19-23(25)27-21-17-13-10-8-6-4-2/h3-22H2,1-2H3


name: N,N'-Ethylene distearylamide
cas: 110-30-5
chemspiderid: 7753
dtxsid: DTXSID4026840
formula: C38H76N2O2
inchikey: RKISUIUJZGSLEV-UHFFFAOYSA-N
norman_susdat_id: NS00009100
pubchem_cid: 8044
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C38H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,41)(H,40,42)


name: 9-Octadecenamide, N,N'-1,2-ethanediylbis-, (9Z,9'Z)-
cas: 110-31-6
chemspiderid: 4940741
dtxsid: DTXSID9059385
formula: C38H72N2O2
inchikey: OXDXXMDEEFOVHR-CLFAGFIQSA-N
norman_susdat_id: NS00003805
pubchem_cid: 6436065
smiles: CCCCCCCCC=C/CCCCCCCC(=O)NCCNC(=O)CCCCCCCC=C/CCCCCCCC
inchi:
InChI=1S/C38H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,39,41)(H,40,42)/b19-17-,20-18-


name: N2-[[5-(dimethylamino)-1-naphthyl]sulphonyl]-L-asparagine
cas: 1100-23-8
dtxsid: DTXSID80911428
formula: C16H19N3O5S
inchikey: LRBOEWHGZIFPKV-LBPRGKRZSA-N
norman_susdat_id: NS00042497
pubchem_cid: 11417217
smiles: O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CC(=O)N
inchi:
InChI=1/C16H19N3O5S/c1-19(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)18-12(16(21)22)9-15(17)20/h3-8,12,18H,9H2,1-2H3,(H2,17,20)(H,21,22)


name: Benzyltriphenylphosphonium chloride
cas: 1100-88-5
chemspiderid: 63837
dtxsid: DTXSID6051566
formula: C25H22P1
inchikey: USFRYJRPHFMVBZ-UHFFFAOYSA-M
norman_susdat_id: NS00020050
pubchem_cid: 70671
smiles: [Cl-].C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1


name: Taxine II
cas: 110042-00-7
chemspiderid: 21575025
formula: C37H49NO9
inchikey: UJARNTWLSVMUJF-HHNKTFFCSA-N
norman_susdat_id: NS00093886
pubchem_cid: 23338862
smiles:
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C


cas: 110044-82-1
chebiid: CHEBI:2423
dtxsid: DTXSID70911457
formula: C20H37N3O4
inchikey: FMYKJLXRRQTBOR-BZSNNMDCSA-N
norman_susdat_id: NS00069341
pubchem_cid: 443118
smiles: CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
name:
2-[(1-Hydroxyethylidene)amino]-N-{1-hydroxy-4-methyl-1-[(1-oxohexan-2-yl)imino]pentan-2-yl}-4-methylpentanimidic acid

inchi:
InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1


cas: 110053-43-5
dtxsid: DTXSID30882795
norman_susdat_id: NS00109964
name:
Imidodicarbonic diamide, N,N′,2-tris(6-isocyanatohexyl)-, reaction products with 3-chloro-1,2-propanediol and alpha-fluoro-omega-(2-hydroxyethyl)poly(difluoromethylene)


cas: 11006-14-7
formula: C35H54O14
inchikey: ZOETZSGSRHQMDI-UHFFFAOYSA-N
norman_susdat_id: NS00052388
pubchem_cid: 5160210
smiles: O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6)CCC5(CO)C4CCC23C
name:
(3ß,5ß)-3-[(2,6-dideoxy-4-O-ß-D-glucopyranosyl-ß-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide

inchi:
InChI=1/C35H54O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-38,40-44H,3-10,12-16H2,1-2H3


name: Pangamic acid
cas: 11006-56-7
chemspiderid: 57487232
dtxsid: DTXSID70883201
formula: C10H19N1O8
inchikey: ZQTHOIGMSJMBLM-UHFFFAOYSA-N
norman_susdat_id: NS00006417
pubchem_cid: 12797290
smiles: CN(C)CC(=O)OCC(O)C(O)C(O)C(O)C(O)=O
inchi:
InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)


name: Virginiamycin | Pristinamycin
cas: 11006-76-1
inchikey: MVTQIFVKRXBCHS-SMMNFGSLSA-N
norman_susdat_id: NS00078758
smiles:
CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)Cc6ccccc6)C.C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)/C


name: Plerixafor
cas: 110078-46-1
chebiid: CHEBI:125354
chemspiderid: 58531
dtxsid: DTXSID70869520
formula: C28H54N8
inchikey: YIQPUIGJQJDJOS-UHFFFAOYSA-N
norman_susdat_id: NS00004748
pubchem_cid: 65015
smiles: C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
inchi:
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2


name: Heptafluorobutanoic acid anhydride, compd. with dihexyl phosphonate (2:1)
cas: 110086-60-7
dtxsid: DTXSID70897464
formula: C28H27F28O9P
inchikey: NLINGTJJFWWXJI-UHFFFAOYSA-N
norman_susdat_id: NS00111526
inchi:
InChI=1S/C12H27O3P.2C8F14O3/c1-3-5-7-9-11-14-16(13)15-12-10-8-6-4-2;2*9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22/h16H,3-12H2,1-2H3;;

smiles:
[H]P(=O)(OCCCCCC)OCCCCCC.FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F


name: Tetraphenyldiphosphine
cas: 1101-41-3
dtxsid: DTXSID60149141
formula: C24H20P2
inchikey: DAPZRBJQPPDZGH-UHFFFAOYSA-N
norman_susdat_id: NS00042498
pubchem_cid: 70673
smiles: C=1C=CC(=CC1)P(C=2C=CC=CC2)P(C=3C=CC=CC3)C=4C=CC=CC4
inchi:
InChI=1/C24H20P2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H


name: N2-[[5-(dimethylamino)-1-naphthyl]sulphonyl]-L-glutamine
cas: 1101-67-3
dtxsid: DTXSID10911496
formula: C17H21N3O5S
inchikey: AMOCBWNWZULALT-ZDUSSCGKSA-N
norman_susdat_id: NS00042082
pubchem_cid: 13766788
smiles: O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CCC(=O)N
inchi:
InChI=1/C17H21N3O5S/c1-20(2)14-7-3-6-12-11(14)5-4-8-15(12)26(24,25)19-13(17(22)23)9-10-16(18)21/h3-8,13,19H,9-10H2,1-2H3,(H2,18,21)(H,22,23)


name: Dansyllysine
cas: 1101-84-4
chebiid: CHEBI:42024
dtxsid: DTXSID20149142
formula: C18H25N3O4S
inchikey: VQPRNSWQIAHPMS-HNNXBMFYSA-N
norman_susdat_id: NS00069038
pubchem_cid: 121945
smiles: CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)C(=O)O)cccc12
inchi:
InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1


name: U-74006f
cas: 110101-66-1
chebiid: CHEBI:135853
dtxsid: DTXSID30869521
formula: C38H52N6O2
inchikey: RBKASMJPSJDQKY-RBFSKHHSSA-N
norman_susdat_id: NS00072508
pubchem_cid: 104903
inchi:
InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1

smiles:
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1


name: Bluensomycin
cas: 11011-72-6
chebiid: CHEBI:81193
chemspiderid: 16736543
dtxsid: DTXSID10891345
formula: C21H39N5O14
inchikey: RQLDKUSQKQMFCN-AEXVNIBOSA-N
norman_susdat_id: NS00011554
pubchem_cid: 20055290
inchi:
InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,21+/m0/s1

smiles:
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)OC(=O)N)O)NC(=N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O


name: 1-methyltryptophan
cas: 110117-83-4
dtxsid: DTXSID40911500
formula: C12H14N2O2
inchikey: ZADWXFSZEAPBJS-SNVBAGLBSA-N
norman_susdat_id: NS00068184
pubchem_cid: 405012
smiles: Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21
inchi:
InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m1/s1


name: Glucogitaloxin
cas: 11013-71-1
chemspiderid: 101927054
formula: C48H74O20
inchikey: DVZRMNUVMZDNJY-YFWSQMBUSA-N
norman_susdat_id: NS00093801
smiles:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O


name: Ridogrel
cas: 110140-89-1
chebiid: CHEBI:135542
dtxsid: DTXSID90872935
formula: C18H17F3N2O3
inchikey: GLLPUTYLZIKEGF-HAVVHWLPSA-N
norman_susdat_id: NS00068597
pubchem_cid: 5362391
smiles: O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1
inchi:
InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+


name: Bambermycin
cas: 11015-37-5
chebiid: CHEBI:28908
chemspiderid: 10128186
dtxsid: DTXSID90891348
formula: C69H107N4O35P1
inchikey: PERZMHJGZKHNGU-JGYWJTCASA-N
norman_susdat_id: NS00007247
pubchem_cid: 11953887
inchi:
InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1

smiles:
C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](OP(O)(=O)OC[C@@H](OCC=C(/C)CCC=CC(C)(C)CCC(=C)CC=C(/C)CCC=C(C)C)C(O)=O)O[C@H](C(O)=O)[C@@](C)(O)[C@@H]3OC(N)=O)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O


cas: 11019-08-2
dtxsid: DTXSID60911527
formula: C24H28O13
inchikey: DQTBHYIUQDHMTL-OHVCJDIOSA-N
norman_susdat_id: NS00054072
pubchem_cid: NA
smiles: O=C1OCC=C2C1=COC(OC3OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C3OC(=O)C)C2C=C
name:
(5R-trans)-5,6-dihydro-6-[(2,3,4,6-tetra-O-acetyl-ß-D-glucopyranosyl)oxy]-5-vinyl-1H,3H-pyrano[3,4-c]pyran-1-one

inchi:
InChI=1/C24H28O13/c1-6-15-16-7-8-30-22(29)17(16)9-32-23(15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)18(36-24)10-31-11(2)25/h6-7,9,15,18-21,23-24H,1,8,10H2,2-5H3


name: 1,1'-dibenzyl-4,4'-bipyridinium dichloride
cas: 1102-19-8
formula: C24H22N2.2Cl
inchikey: NLOIIDFMYPFJKP-UHFFFAOYSA-L
norman_susdat_id: NS00079624
smiles: [Cl-].[Cl-].C(c1ccccc1)[n+]2ccc(cc2)c3cc[n+](Cc4ccccc4)cc3
inchi:
InChI=1/C24H22N2.2ClH/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;;/h1-18H,19-20H2;2*1H/q+2;;/p-2


name: (5ß)-14-hydroxy-3-oxocard-20(22)-enolide
cas: 1102-88-1
dtxsid: DTXSID10911532
formula: C23H32O4
inchikey: REJBTXQSIQFRRE-XZBQRBHSSA-N
norman_susdat_id: NS00042055
pubchem_cid: 11875334
smiles: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(=O)CCC5(C)C4CCC23C
inchi:
InChI=1/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15,17-19,26H,3-10,12-13H2,1-2H3


cas: 11021-13-9
chebiid: CHEBI:77152
dtxsid: DTXSID00911541
formula: C53H90O22
inchikey: NODILNFGTFIURN-GZPRDHCNSA-N
norman_susdat_id: NS00066774
pubchem_cid: 6917976
name:
20-[(6-O-a-L-arabinopyranosyl-ß-D-glucopyranosyl)oxy]-12ß-hydroxydammar-24-en-3ß-yl 2-O-ß-D-glucopyranosyl-ß-D-glucopyranoside

inchi:
InChI=1/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3

smiles:
OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O


cas: 11021-14-0
chebiid: CHEBI:77154
dtxsid: DTXSID60911542
formula: C53H90O22
inchikey: JDCPEKQWFDWQLI-LUQKBWBOSA-N
norman_susdat_id: NS00066757
pubchem_cid: 12855889
name:
20-[(6-O-a-L-arabinofuranosyl-ß-D-glucopyranosyl)oxy]-12ß-hydroxydammar-24-en-3ß-yl 2-O-ß-D-glucopyranosyl-ß-D-glucopyranoside

inchi:
InChI=1/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3

smiles:
OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(COC8OC(CO)C(O)C8O)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O


name: Ristomycin A
cas: 11021-66-2
chemspiderid: 16736169
formula: C98H113N7O43
inchikey: SGAHMTIMAXYJKX-WDPGOHCNSA-N
norman_susdat_id: NS00011789
pubchem_cid: 20055110
inchi:
InChI=1S/C98H113N7O43/c1-30-50(111)20-39-22-54(30)138-55-21-33(5-12-49(55)110)63(100)88(127)105-67-70(115)35-7-13-52-37(15-35)18-44-62-45-19-38-16-36(8-14-53(38)140-84(45)87(83(44)139-52)148-98-86(78(123)74(119)59(144-98)29-135-94-80(125)75(120)69(114)32(3)137-94)147-97-85(77(122)73(118)58(27-107)143-97)146-95-79(124)71(116)51(112)28-134-95)82(145-60-25-46(99)68(113)31(2)136-60)47-10-9-41(93(132)133-4)42-23-40(108)24-56(141-96-81(126)76(121)72(117)57(26-106)142-96)61(42)43-17-34(6-11-48(43)109)64(89(128)101-47)102-91(130)66(62)104-90(129)65(39)103-92(67)131/h5-8,11-17,20-24,31-32,41,46-47,51,57-60,63-82,85-86,94-98,106-126H,9-10,18-19,25-29,99-100H2,1-4H3,(H,101,128)(H,102,130)(H,103,131)(H,104,129)(H,105,127)/t31-,32+,41-,46+,47+,51-,57+,58-,59-,60+,63+,64+,65-,66+,67+,68-,69+,70+,71-,72+,73-,74-,75-,76-,77+,78+,79+,80-,81-,82+,85+,86-,94-,95+,96+,97-,98+/m0/s1

smiles:
Cc1c(cc2cc1Oc3cc(ccc3O)[C@H](C(=O)N[C@@H]4[C@@H](c5ccc6c(c5)Cc7c8c9c(c(c7O6)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)Oc1ccc(cc1C9)[C@H]([C@H]1CC[C@@H](c3cc(cc(c3-c3cc(ccc3O)[C@H](C(=O)N1)NC(=O)[C@@H]8NC(=O)[C@H]2NC4=O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)OC)O[C@@H]1C[C@H]([C@H]([C@@H](O1)C)O)N)O)N)O


name: Digitonin
cas: 11024-24-1
chebiid: CHEBI:27729
chemspiderid: 23753
dtxsid: DTXSID1025065
formula: C56H92O29
inchikey: UVYVLBIGDKGWPX-XJVHMSFUSA-N
norman_susdat_id: NS00023538
pubchem_cid: 6537502
inchi:
InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20-,21-,22+,23-,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35-,36-,37-,38+,39-,40+,41+,42+,43-,44-,45+,46-,47+,48+,49-,50+,51-,52+,53-,54+,55-,56+/m0/s1

smiles:
C[C@H]1[C@H]2[C@@H](O[C@@]31CCC(C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6


name: Gratioside
cas: 11024-39-8
chemspiderid: 160951
formula: C42H68O14
inchikey: MEOQGLVBDBQZTF-LPXUVMGASA-N
norman_susdat_id: NS00094091
pubchem_cid: 141403
smiles:
C[C@]1(CC[C@H](O1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C


name: Repin
cas: 11024-67-2
dtxsid: DTXSID40897158
formula: C19H22O7
inchikey: HQZJODBJOBTCPI-VHCPEVEQSA-N
norman_susdat_id: NS00075446
smiles: [H][C@@]12[C@H](CC(=C)[C@@H]3C[C@@H](O)[C@@]4(CO4)[C@@]3([H])[C@]1([H])OC(=O)C2=C)OC(=O)[C@]1(C)CO1
inchi:
InChI=1S/C19H22O7/c1-8-4-11(25-17(22)18(3)6-23-18)13-9(2)16(21)26-15(13)14-10(8)5-12(20)19(14)7-24-19/h10-15,20H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14+,15+,18-,19-/m0/s1


name: Amrubicin
cas: 110267-81-7
chebiid: CHEBI:135779
dtxsid: DTXSID30869526
formula: C25H25NO9
inchikey: VJZITPJGSQKZMX-XDPRQOKASA-N
norman_susdat_id: NS00069182
pubchem_cid: 3035016
smiles: CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
inchi:
InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1


name: Agnuside
cas: 11027-63-7
chebiid: CHEBI:2515
chemspiderid: 390857
dtxsid: DTXSID10149191
formula: C22H26O11
inchikey: GLACGTLACKLUJX-QNAXTHAFSA-N
norman_susdat_id: NS00094617
pubchem_cid: 442416
inchi:
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1

smiles:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)C4=CC=C(O)C=C4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O


name: Inositol 1,3,4,6-Tetrakisphosphate
cas: 110298-84-5
chebiid: CHEBI:16155
dtxsid: DTXSID90869527
formula: C6H16O18P4
inchikey: ZAWIXNGTTZTBKV-JMVOWJSSSA-N
norman_susdat_id: NS00072943
smiles: O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
inchi:
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+


name: Barium bis[2-[(2-hydroxynaphthyl)azo]naphthalenesulphonate]
cas: 1103-38-4
dtxsid: DTXSID0027359
formula: C20H14N2O4S
inchikey: LFZDEAVRTJKYAF-UHFFFAOYSA-L
norman_susdat_id: NS00041682
pubchem_cid: 14200
inchi:
InChI=1/2C20H14N2O4S.Ba/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,23H,(H,24,25,26);/q;;+2/p-2

smiles:
[Ba+2].O=S(=O)([O-])C1=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=CC=4C=CC=CC41.O=S(=O)([O-])C1=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=CC=4C=CC=CC41


name: Calcium bis[2-[(2-hydroxynaphthyl)azo]naphthalenesulphonate]
cas: 1103-39-5
dtxsid: DTXSID2061486
formula: C40H26CaN4O8S2
inchikey: UETSCOQSVNUXDH-UHFFFAOYSA-L
norman_susdat_id: NS00075643
inchi:
InChI=1S/2C20H14N2O4S.Ca/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,23H,(H,24,25,26);/q;;+2/p-2

smiles:
[Ca++].OC1=C(N=NC2=C(C3=C(C=CC=C3)C=C2)S([O-])(=O)=O)C2=C(C=CC=C2)C=C1.OC1=C(N=NC2=C(C3=C(C=CC=C3)C=C2)S([O-])(=O)=O)C2=C(C=CC=C2)C=C1


name: 2-(1,1'-Biphenyl)-4-yl-5-(2-naphthyl)-1,3,4-oxadiazole
cas: 1103-59-9
chemspiderid: 63840
dtxsid: DTXSID20149203
formula: C24H16N2O1
inchikey: AASNQZPKNMLTHY-UHFFFAOYSA-N
norman_susdat_id: NS00023540
pubchem_cid: 70674
smiles: o1c(nnc1c1ccc2ccccc2c1)c1ccc(cc1)c1ccccc1
inchi:
InChI=1S/C24H16N2O/c1-2-6-17(7-3-1)19-10-13-20(14-11-19)23-25-26-24(27-23)22-15-12-18-8-4-5-9-21(18)16-22/h1-16H


name: Lanatoside D
cas: 11030-31-2
chemspiderid: 4447632
dtxsid: DTXSID2023199
formula: C49H76O21
inchikey: CMJNCFRBMBTRSY-CRXYFKOTSA-N
norman_susdat_id: NS00023539
pubchem_cid: 24180681
inchi:
InChI=1S/C49H76O21/c1-20-43(68-37-15-30(53)44(21(2)63-37)69-38-16-32(65-23(4)51)45(22(3)64-38)70-46-42(59)41(58)40(57)33(18-50)67-46)29(52)14-36(62-20)66-26-9-10-47(5)25(12-26)7-8-27-28(47)13-34(55)48(6)39(24-11-35(56)61-19-24)31(54)17-49(27,48)60/h11,20-22,25-34,36-46,50,52-55,57-60H,7-10,12-19H2,1-6H3/t20-,21+,22-,25-,26-,27-,28+,29-,30+,31+,32+,33+,34-,36-,37-,38+,39-,40-,41-,42-,43+,44-,45+,46+,47+,48-,49-/m0/s1

smiles:
CC1OC(CC(O)C1OC1CC(O)C(OC2CC(OC(=O)C)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C(O)CC32O)C2=CC(=O)OC2)C1


name: Menatetrenone
cas: 11032-49-8
chebiid: CHEBI:78277
dtxsid: DTXSID6048969
formula: C31H40O2
inchikey: DKHGMERMDICWDU-GHDNBGIDSA-N
norman_susdat_id: NS00069524
pubchem_cid: 5282367
smiles: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
inchi:
InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+


name: alpha-Bungarotoxin
cas: 11032-79-4
dtxsid: DTXSID10897185
formula: C50H70O14
inchikey: LYTCVQQGCSNFJU-LKGYBJPKSA-N
norman_susdat_id: NS00075396
inchi:
InChI=1/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/s2

smiles:
[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])[C@]3([H])O[C@]4([H])C([H])=C([H])/C([H])([H])[C@@]5(O[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8([H])[C@@]([H])(O[C@]9([H])C([H])([H])[C@@]%10(O[C@]%11([H])C(=C([H])C(=O)O[C@@]%11([H])C([H])([H])[C@@]%10([H])O[C@@]9([H])C([H])([H])[C@@]8([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(O[C@@]6(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@@]4([H])C([H])([H])[C@@]3([H])O[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])=O


name: Tylosin B (Desmycosin)
cas: 11032-98-7
chemspiderid: 4942327
formula: C39H65N1O14
inchikey: QRPHLEPFYLNRDA-UHFFFAOYSA-N
norman_susdat_id: NS00003783
pubchem_cid: 54243441
smiles: CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC
inchi:
InChI=1S/C39H65NO14/c1-11-29-26(19-50-39-37(49-10)36(48-9)33(46)24(6)52-39)16-20(2)12-13-27(42)21(3)17-25(14-15-41)35(22(4)28(43)18-30(44)53-29)54-38-34(47)31(40(7)8)32(45)23(5)51-38/h12-13,15-16,21-26,28-29,31-39,43,45-47H,11,14,17-19H2,1-10H3


name: gamma-Solamarine
cas: 11034-34-7
chemspiderid: 101289776
formula: C39H63NO11
inchikey: KRQDMAXNTWLTDZ-LRHBBOIQSA-N
norman_susdat_id: NS00094321
smiles:
C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)NC1


name: Bavisant
cas: 1103522-80-0
formula: C19H27N3O2
inchikey: BGBVSGSIXIIREO-UHFFFAOYSA-N
norman_susdat_id: NS00072138
pubchem_cid: 16061509
smiles: O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1
inchi:
InChI=1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2


name: MDA 77
cas: 1103774-21-5
chemspiderid: 24719031
formula: C21H23N3O3
inchikey: BUSVEUMKIXHTKG-QOCHGBHMSA-N
norman_susdat_id: NS00017527
pubchem_cid: 25194228
smiles: CCCCCN1C2=C(C=CC(=C2)OC)C(=NNC(=O)C3=CC=CC=C3)C1=O
inchi:
InChI=1S/C21H23N3O3/c1-3-4-8-13-24-18-14-16(27-2)11-12-17(18)19(21(24)26)22-23-20(25)15-9-6-5-7-10-15/h5-7,9-12,14H,3-4,8,13H2,1-2H3,(H,23,25)/b22-19-


name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-[2-(2-hydroxyethoxy)ethyl]octanamide
cas: 110388-02-8
dtxsid: DTXSID20896144
formula: C12H10F15NO3
inchikey: RSSYTIJSFBLSQT-UHFFFAOYSA-N
norman_susdat_id: NS00109736
smiles: OCCOCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C12H10F15NO3/c13-6(14,5(30)28-1-3-31-4-2-29)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h29H,1-4H2,(H,28,30)


cas: 11039-68-2
chemspiderid: 89419
dtxsid: DTXSID60911623
formula: C16H20N2O5S1
inchikey: HCYWNSXLUZRKJX-UHFFFAOYSA-N
norman_susdat_id: NS00001209
pubchem_cid: 98994
smiles: CC1(C)SC(NC1C(O)=O)C(N=C(O)CC1=CC=CC=C1)C(O)=O
name:
2-{Carboxy[(1-hydroxy-2-phenylethylidene)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (Penicilloic acid)

inchi:
InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)


name: 4,4',4''-phosphinetriyltris[N,N-dimethylaniline]
cas: 1104-21-8
dtxsid: DTXSID40911626
formula: C24H30N3P
inchikey: GNETVOUSGGAEDK-UHFFFAOYSA-N
norman_susdat_id: NS00045036
pubchem_cid: 70675
smiles: C=1C=C(C=CC1N(C)C)P(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C
inchi:
InChI=1/C24H30N3P/c1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6/h7-18H,1-6H3


name: Meclozine dihydrochloride
cas: 1104-22-9
formula: C25H27ClN2.2ClH
inchikey: VCTHNOIYJIXQLV-UHFFFAOYSA-N
norman_susdat_id: NS00080913
smiles: Cl.Cl.Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1
inchi:
InChI=1/C25H27ClN2.2ClH/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;;/h2-13,18,25H,14-17,19H2,1H3;2*1H


name: N-[[5-(dimethylamino)-1-naphthyl]sulphonyl]-3-phenyl-L-alanine
cas: 1104-36-5
dtxsid: DTXSID00911627
formula: C21H22N2O4S
inchikey: GPIOGTIFRDHWSB-SFHVURJKSA-N
norman_susdat_id: NS00045591
pubchem_cid: 13734199
smiles: O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CC=3C=CC=CC3
inchi:
InChI=1/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)


name: 17-hydroxy-3-methoxy-6-methylpregna-3,5-dien-20-one acetate
cas: 1104-99-0
dtxsid: DTXSID60911628
formula: C25H36O4
inchikey: VFQNBCVPIGXTFD-HYRPPVSQSA-N
norman_susdat_id: NS00044348
pubchem_cid: 101969
smiles: O=C(OC1(C(=O)C)CCC2C3CC(=C4C=C(OC)CCC4(C)C3CCC21C)C)C
inchi:
InChI=1/C25H36O4/c1-15-13-19-20(23(4)10-7-18(28-6)14-22(15)23)8-11-24(5)21(19)9-12-25(24,16(2)26)29-17(3)27/h14,19-21H,7-13H2,1-6H3


name: (3ß,5a)-4-methylstigmasta-7,24(28)-dien-3-ol
cas: 11040-28-1
formula: C30H50O
inchikey: LPZCCMIISIBREI-GUPKAATASA-N
norman_susdat_id: NS00054564
pubchem_cid: 6441324
smiles: OC1CCC2(C)C3C(=CCC2C1C)C4CCC(C(C)CCC(=CC)C(C)C)C4(C)CC3
inchi:
InChI=1/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3


name: Higenamine
cas: 11041-94-4
chebiid: CHEBI:17729
dtxsid: DTXSID00331543
formula: C16H17NO3
inchikey: WZRCQWQRFZITDX-AWEZNQCLSA-N
norman_susdat_id: NS00068064
pubchem_cid: 440927
smiles: Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1
inchi:
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1


name: Dolastatin 10
cas: 110417-88-4
chemspiderid: 7986684
formula: C42H68N6O6S1
inchikey: OFDNQWIFNXBECV-VFSYNPLYSA-N
norman_susdat_id: NS00011842
pubchem_cid: 9810929
inchi:
InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

smiles:
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C


cas: 11042-30-1
chebiid: CHEBI:139469
dtxsid: DTXSID90417709
formula: C26H32O11
inchikey: QLJNETOQFQXTLI-UHFFFAOYSA-N
norman_susdat_id: NS00097030
smiles: COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O
name:
4-[4-(4-Hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl hexopyranoside

inchi:
InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3


name: ORYZANOL
cas: 11042-64-1
chebiid: CHEBI:176202
chemspiderid: 4445360
formula: C40H58O4
inchikey: FODTZLFLDFKIQH-GHRIWEEISA-N
norman_susdat_id: NS00013928
pubchem_cid: 12313778
inchi:
InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1

smiles:
COc1cc(C=CC(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]6(C)[C@H](CC[C@@]6(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](C)CCC=C(C)C)ccc1O


name: neopentyl(diallyl)oxy, tri(dioctyl)phosphato titanate
cas: 110438-25-0
dtxsid: DTXSID80893134
formula: C60H123O15P3Ti
inchikey: HGKWLGMQLBRREH-UHFFFAOYSA-K
norman_susdat_id: NS00113641
inchi:
InChI=1/C17H37O4P.C16H35O4P.C15H33O4P.C12H21O3.Ti/c1-3-5-7-9-11-13-15-17-21-22(18,19)20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-20(16,17)18-14-12-10-8-6-4-2;1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h3-17H2,1-2H3,(H,18,19);3-16H2,1-2H3,(H,17,18);3-15H2,1-2H3,(H,16,17);4-5H,1-2,6-11H2,3H3;/q;;;-1;+4/p-3

smiles:
C1[O]([Ti+4]2([O-]P(OCCCCCCC)(OCCCCCCCC)=O)([O-]P(OCCCCCCCC)(OCCCCCCCC)=O)([O-]P(OCCCCCCCC)(OCCCCCCCCC)=O)[O-]CC1(C[O]2CC=C)CC)CC=C


name: Kalafungin
cas: 11048-15-0
chemspiderid: 249404
dtxsid: DTXSID40864305
formula: C16H12O6
inchikey: XUWPJKDMEZSVTP-UHFFFAOYSA-N
norman_susdat_id: NS00011763
pubchem_cid: 283138
smiles: CC1C2=C(C3C(O1)CC(=O)O3)C(=O)c4cccc(c4C2=O)O
inchi:
InChI=1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3


name: Hexadecanamide, N-[3-(hexadecyloxy)-2-hydroxypropyl]-N-(2-hydroxyethyl)-
cas: 110483-07-3
chemspiderid: 2339975
dtxsid: DTXSID80869531
formula: C37H75N1O4
inchikey: PUGFCQQOYJMKOO-UHFFFAOYSA-N
norman_susdat_id: NS00008245
pubchem_cid: 3082568
smiles: CCCCCCCCCCCCCCCCOCC(O)CN(CCO)C(=O)CCCCCCCCCCCCCCC
inchi:
InChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-42-35-36(40)34-38(31-32-39)37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,39-40H,3-35H2,1-2H3


name: Tylosin C (Macrocin)
cas: 11049-15-3
chemspiderid: 4444064
formula: C45H75N1O17
inchikey: UFUYRGNJTFAODM-UHFFFAOYSA-N
norman_susdat_id: NS00008373
pubchem_cid: 3491289
inchi:
InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3

smiles:
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(O)C1OC


name: Ciguatoxin 1
cas: 11050-21-8
dtxsid: DTXSID40880000
formula: C60H86O19
inchikey: VYVRIXWNTVOIRD-HYYFOAGSSA-N
norman_susdat_id: NS00075598
inchi:
InChI=1/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58?,59+,60-/s2

smiles:
[H][C@@]12C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@H](O)[C@]7(C)O[C@]8([H])C[C@H](C)C[C@]9([H])O[C@]%10([H])[C@@H](C)[C@H](O)C%11O[C@]%12(C[C@H](O)CO%12)[C@@H](C)[C@H](C)[C@@]%11([H])O[C@@]%10([H])C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])CC=C/C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@H](O)[C@@]1([H])O[C@@H](C=C[C@H](O)CO)C=CC[C@]1([H])O2


name: Oligomycin B
cas: 11050-94-5
chemspiderid: 16735941
formula: C45H72O12
inchikey: QPRQJOHKNJIMGN-UXAQBZNTSA-N
norman_susdat_id: NS00011672
pubchem_cid: 5281900
inchi:
InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m1/s1

smiles:
CC[C@H]1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)C(=O)C[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C


name: Oligomycin C
cas: 11052-72-5
chemspiderid: 16735942
formula: C45H74O10
inchikey: CMMLZMMKTYEOKV-JEKNLLRFSA-N
norman_susdat_id: NS00011673
pubchem_cid: 5281901
inchi:
InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m1/s1

smiles:
CC[C@H]1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@@H]([C@H](C/C=C/C=C1)C)O)C)C)O)C)C)O)C)C


name: 2-Methyl-4,6-bis[(octylthio)methyl]phenol
cas: 110553-27-0
chemspiderid: 101831
dtxsid: DTXSID6044199
formula: C25H44O1S2
inchikey: GAODDBNJCKQQDY-UHFFFAOYSA-N
norman_susdat_id: NS00001630
pubchem_cid: 113646
smiles: CCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCC)c1
inchi:
InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3


name: Bleomycin
cas: 11056-06-7
chemspiderid: 65386
dtxsid: DTXSID1030862
formula: C55H84N17O21S3
inchikey: OYVAGSVQBOHSSS-VGWQMFASSA-O
norman_susdat_id: NS00006983
pubchem_cid: 72467
inchi:
InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21?,22?,23?,24?,25?,29-,30+,34?,35?,36?,37+,38+,39-,40-,41?,42-,43-,53+,54-/m0/s1

smiles:
CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(N)=O)NCC(N)C(N)=O)C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCC[S+](C)C


name: Niphimycin
cas: 11056-18-1
chemspiderid: 16737018
formula: C59H103N3O18
inchikey: VAYOSPAPALLOIO-GCLDGCTISA-N
norman_susdat_id: NS00011769
pubchem_cid: 20055508
inchi:
InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15+,20-16+,24-21+

smiles:
CC1CCC(C(C(CC(C(/C=C/C(C(C(=O)OC(C(/C=C/C=C/C(C(C(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(C)CCC/C=C/CCCNC(=N)NC)C)O)C)O)O)C)O


name: 1-hydroxy-5-(2-methylpropyloxycarbonylamino)-N-(3-dodecyloxypropyl)-2-naphthoamide
cas: 110560-22-0
chemspiderid: 9937854
formula: C31H48N2O5
inchikey: RSJZGHMWWMJFSW-UHFFFAOYSA-N
norman_susdat_id: NS00004713
pubchem_cid: 11763158
smiles: CCCCCCCCCCCCOCCCNC(=O)c1ccc2c(NC(=O)OCC(C)C)cccc2c1O
inchi:
InChI=1S/C31H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-21-37-22-15-20-32-30(35)27-19-18-25-26(29(27)34)16-14-17-28(25)33-31(36)38-23-24(2)3/h14,16-19,24,34H,4-13,15,20-23H2,1-3H3,(H,32,35)(H,33,36)


name: Nosiheptide
cas: 11057-08-2
chemspiderid: 16735938
formula: C51H43N13O12S6
inchikey: OQAOHXRUMXWDLQ-FPQMYIDKSA-N
norman_susdat_id: NS00011757
pubchem_cid: NA
inchi:
InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-

smiles:
C/C=C1/c2nc(cs2)C(=O)NC3CC(C(=O)OCc4cccc5c4c(c([nH]5)C(=O)SCC(c6nc(cs6)-c7c(cc(c(n7)c8nc(cs8)C(=O)NC(=C)C(=O)N)O)-c9nc(cs9)C(=O)NC(C(=O)N1)C(C)O)NC(=O)c1csc3n1)C)O


name: 2-[[3-[(Perfluorooctyl)sulfonyl]propyl]amino]ethyl-2-propenoate
cas: 110570-90-6
dtxsid: DTXSID70893320
formula: C16H14F17NO4S
inchikey: SZMJWFGNINGJGQ-UHFFFAOYSA-N
norman_susdat_id: NS00111365
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCCNCCOC(=O)C=C
inchi:
InChI=1S/C16H14F17NO4S/c1-2-8(35)38-6-5-34-4-3-7-39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h2,34H,1,3-7H2


cas: 110570-91-7
dtxsid: DTXSID90882791
norman_susdat_id: NS00112013
name:
2-Propenoic acid, 2-[[3-[(heptadecafluorooctyl)sulfonyl]propyl]amino]ethyl ester polymer with .alpha.-(2-methyl-1-oxo-2-propenyl)-.omega.-hydroxypoly(oxy-1,2-ethanediyl)


cas: 110570-92-8
dtxsid: DTXSID50882772
norman_susdat_id: NS00110642
name:
2-Propenoic acid, 2-[[3-[(heptadecafluorooctyl)sulfonyl]propyl]amino]ethyl ester polymer with .alpha.-(2-methyl-1-oxo-2-propenyl)-.omega.-hydroxypoly[oxy(methyl-1,2-ethanediy)]


name: Bis[O,O-bis(tetrapropylenephenyl) phosphorodithioato-ÎºS,ÎºS']zinc
cas: 11059-65-7
chemspiderid: NA
dtxsid: DTXSID9029720
formula: C36H59O2P1S2
inchikey: PPHMMPMJCWQDOI-UHFFFAOYSA-N
norman_susdat_id: NS00003659
pubchem_cid: 22833432
smiles: CCCC(C)C(CCC)C(C)Cc1ccc(OP(S)(=S)Oc2ccc(CC(C)C(CCC)C(C)CCC)cc2)cc1
inchi:
InChI=1S/C36H59O2PS2/c1-9-13-27(5)35(15-11-3)29(7)25-31-17-21-33(22-18-31)37-39(40,41)38-34-23-19-32(20-24-34)26-30(8)36(16-12-4)28(6)14-10-2/h17-24,27-30,35-36H,9-16,25-26H2,1-8H3,(H,40,41)


name: 17,21-dihydroxy-16ß-methylpregna-1,4-diene-3,11,20-trione 21-acetate
cas: 1106-03-2
dtxsid: DTXSID80911786
formula: C24H30O6
inchikey: RZAMUHXEOMZXET-ABQXZQTJSA-N
norman_susdat_id: NS00045050
pubchem_cid: 101970
smiles: O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CC(C)C4(O)C(=O)COC(=O)C)C
inchi:
InChI=1/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,10,13,17-18,21,29H,5-6,9,11-12H2,1-4H3


name: 1,2-diphenyl-4-[2-(phenylsulphonyl)ethyl]pyrazolidine-3,5-dione
cas: 1106-50-9
chebiid: CHEBI:143290
dtxsid: DTXSID00911788
formula: C23H20N2O4S
inchikey: DQUYGWDNTAETLI-UHFFFAOYSA-N
norman_susdat_id: NS00045108
pubchem_cid: 70676
smiles: O=C1N(C=2C=CC=CC2)N(C=3C=CC=CC3)C(=O)C1CCS(=O)(=O)C=4C=CC=CC4
inchi:
InChI=1/C23H20N2O4S/c26-22-21(16-17-30(28,29)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2


name: Epimedin B
cas: 110623-73-9
chebiid: CHEBI:169048
chemspiderid: 4677924
dtxsid: DTXSID40149341
formula: C38H48O19
inchikey: OCZZCFAOOWZSRX-LRHLXKJSSA-N
norman_susdat_id: NS00014974
pubchem_cid: 5748393
inchi:
InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1

smiles:
COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O


name: Epimedin C
cas: 110642-44-9
chemspiderid: 4589609
dtxsid: DTXSID90149351
formula: C39H50O19
inchikey: ULZLIYVOYYQJRO-JIYCBSMMSA-N
norman_susdat_id: NS00014975
pubchem_cid: 5748394
inchi:
InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37-,38+,39-/m0/s1

smiles:
COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O


name: Sodium hexadecenesulphonate
cas: 11067-19-9
formula: C16H32O3S
inchikey: MVHWMCQWFWUXEE-UHFFFAOYSA-M
norman_susdat_id: NS00054126
pubchem_cid: 107566
smiles: [Na+].O=S(=O)([O-])C=CCCCCCCCCCCCCCC
inchi:
InChI=1/C16H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;/h15-16H,2-14H2,1H3,(H,17,18,19);/q;+1/p-1


name: Sodium tetrapropylenebenzenesulphonate
cas: 11067-82-6
formula: C18H30O3S.Na
inchikey: JHJUUEHSAZXEEO-UHFFFAOYSA-M
norman_susdat_id: NS00087096
smiles: CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O[Na]
inchi:
InChI=1/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h13-16H,2-12H2,1H3,(H,19,20,21);/q;+1/p-1/rC18H29NaO3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)23(20,21)22-19/h13-16H,2-12H2,1H3


name: 14-â€‹hydroxy-â€‹6-â€‹O-â€‹methyl-Erythromycin
cas: 110671-78-8
chemspiderid: 75811
dtxsid: DTXSID50892932
formula: C38H69N1O14
inchikey: BLPFDXNVUDZBII-KNPZYKNQSA-N
norman_susdat_id: NS00006228
pubchem_cid: 84020
inchi:
InChI=1S/C38H69NO14/c1-18-16-37(9,48-14)32(53-35-28(42)25(39(11)12)15-19(2)49-35)21(4)29(51-26-17-36(8,47-13)31(44)24(7)50-26)22(5)34(45)52-33(23(6)40)38(10,46)30(43)20(3)27(18)41/h18-26,28-33,35,40,42-44,46H,15-17H2,1-14H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,28-,29+,30-,31+,32-,33-,35+,36-,37-,38+/m1/s1

smiles:
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@H](OC(=O)[C@@H]2C)C(C)O)OC)O[C@@H](C)[C@@H]1O


name: Phenol, 2,4-bis[(dodecylthio)methyl]-6-methyl-
cas: 110675-26-8
chemspiderid: 5254100
dtxsid: DTXSID80869536
formula: C33H60O1S2
inchikey: VTFXHGBOGGGYDO-UHFFFAOYSA-N
norman_susdat_id: NS00001503
pubchem_cid: 6850816
smiles: CCCCCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCCCCC)c1
inchi:
InChI=1S/C33H60OS2/c1-4-6-8-10-12-14-16-18-20-22-24-35-28-31-26-30(3)33(34)32(27-31)29-36-25-23-21-19-17-15-13-11-9-7-5-2/h26-27,34H,4-25,28-29H2,1-3H3


name: 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]diphthalic anhydride
cas: 1107-00-2
dtxsid: DTXSID7061487
formula: C19H6F6O6
inchikey: QHHKLPCQTTWFSS-UHFFFAOYSA-N
norman_susdat_id: NS00045109
pubchem_cid: 70677
smiles: O=C1OC(=O)C2=CC(=CC=C12)C(C3=CC=C4C(=O)OC(=O)C4=C3)(C(F)(F)F)C(F)(F)F
inchi:
InChI=1/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h1-6H


name: 8'-apo-ß-caroten-8'-al
cas: 1107-26-2
chebiid: CHEBI:53154
dtxsid: DTXSID20883251
formula: C30H40O
inchikey: DFMMVLFMMAQXHZ-DOKBYWHISA-N
norman_susdat_id: NS00044349
pubchem_cid: 5478003
smiles: O=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C
inchi:
InChI=1/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3


name: Prednisolone 21-trimethylacetate
cas: 1107-99-9
chemspiderid: 8270541
dtxsid: DTXSID60149363
formula: C26H36O6
inchikey: PHEOVVDXTQVHAZ-XDANTLIUSA-N
norman_susdat_id: NS00023550
pubchem_cid: 10095005
smiles: CC(C)(C)C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
inchi:
InChI=1S/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28,31H,6-7,9,11,13-14H2,1-5H3/t17-,18+,19-,21+,24-,25-,26-/m0/s1


name: Alond
cas: 110703-94-1
dtxsid: DTXSID80149365
formula: C19H12F3N3O3S
inchikey: BCSVCWVQNOXFGL-UHFFFAOYSA-N
norman_susdat_id: NS00068308
pubchem_cid: 1613
smiles: O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
inchi:
InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)


name: Phenol, 4,4'-[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis-
cas: 110726-28-8
chemspiderid: 550607
dtxsid: DTXSID3073052
formula: C29H28O3
inchikey: WXYSZTISEJBRHW-UHFFFAOYSA-N
norman_susdat_id: NS00019376
pubchem_cid: 634278
smiles: CC(C)(C1=CC=C(O)C=C1)C1=CC=C(C=C1)C(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
inchi:
InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3


name: Sordarin
cas: 11076-17-8
chebiid: CHEBI:52549
chemspiderid: 170719
formula: C27H40O8
inchikey: OGGVRVMISBQNMQ-YPBSLCSMSA-N
norman_susdat_id: NS00011733
pubchem_cid: 485851
inchi:
InChI=1S/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15-,16+,17-,18-,20+,21+,22-,23-,25+,26+,27+/m1/s1

smiles:
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O


name: TOSYL-D-PROLINE
cas: 110771-95-4
dtxsid: DTXSID60332192
formula: C12H15NO4S
inchikey: CGPHGPCHVUSFFA-LLVKDONJSA-N
norman_susdat_id: NS00068203
pubchem_cid: 445504
smiles: Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1
inchi:
InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1


name: GLUCOMANNAN
cas: 11078-31-2
chemspiderid: NA
formula: C24H42O21
inchikey: LUEWUZLMQUOBSB-UHFFFAOYSA-N
norman_susdat_id: NS00014338
pubchem_cid: 870
inchi:
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18?,19-,20-,21-,22+,23+,24+/m1/s1

smiles:
C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)OC4[C@H](O[C@H]([C@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O


name: Hyperforin
cas: 11079-53-1
chebiid: CHEBI:5834
chemspiderid: 16736597
dtxsid: DTXSID90891409
formula: C35H52O4
inchikey: IWBJJCOKGLUQIZ-HQKKAZOISA-N
norman_susdat_id: NS00011745
pubchem_cid: NA
smiles: CC(C)C(=O)[C@]12C(=C(C(=O)[C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)O
inchi:
InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1


cas: 110830-83-6
dtxsid: DTXSID70897702
norman_susdat_id: NS00111546
name:
Benzene, ethenyl-, polymer with 1,1,2,3,3,3-hexafluoro-1-propene and 1,1,2,2-tetrafluoroethene, graft


name: Bisabolol oxide
cas: 11087-43-7
chebiid: CHEBI:80719
chemspiderid: 28296295
dtxsid: DTXSID20891412
formula: C15H26O2
inchikey: WJHRAVIQWFQMKF-IPYPFGDCSA-N
norman_susdat_id: NS00094663
pubchem_cid: 13092559
smiles: [H][C@@]1(CCC(C)=CC1)[C@]1(C)CC[C@H](O)C(C)(C)O1
inchi:
InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1


name: Isooctyl epoxyoctadecanoate
cas: 11087-88-0
dtxsid: DTXSID20911881
formula: C26H50O3
inchikey: ABXXXZLVKKIAGK-UHFFFAOYSA-N
norman_susdat_id: NS00054127
pubchem_cid: 114430
smiles: O=C(OCCCCCC(C)C)CCCCCCCC1OC1CCCCCCCC
inchi:
InChI=1/C26H50O3/c1-4-5-6-7-9-14-19-24-25(29-24)20-15-10-8-11-16-21-26(27)28-22-17-12-13-18-23(2)3/h23-25H,4-22H2,1-3H3


name: Sparfloxacin
cas: 110871-86-8
chebiid: CHEBI:9212
chemspiderid: 54517
dtxsid: DTXSID9023590
formula: C19H22F2N4O3
inchikey: DZZWHBIBMUVIIW-DTORHVGOSA-N
norman_susdat_id: NS00007810
pubchem_cid: 60464
smiles: C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1
inchi:
InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+


name: SID: 103905026
cas: 1108743-60-7
formula: C31H34F2N6O2
inchikey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
norman_susdat_id: NS00072566
pubchem_cid: 25141092
smiles: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
inchi:
InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)


name: Wilforine
cas: 11088-09-8
chemspiderid: 522568
formula: C43H49NO18
inchikey: ZOCKGJZEUVPPPI-UHFFFAOYSA-N
norman_susdat_id: NS00067863
pubchem_cid: 601100
inchi:
InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3


name: Tunicamycin
cas: 11089-65-9
chemspiderid: 17347361
dtxsid: DTXSID8036730
formula: C37H60N4O16
inchikey: YJQCOFNZVFGCAF-WPTOCQRYSA-N
norman_susdat_id: NS00011536
pubchem_cid: 16220051
inchi:
InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11+/t20-,21-,22+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+/m1/s1

smiles:
CC(C)CCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)n4ccc(=O)[nH]c4=O)O)O)O)O)O


name: CI 40825
cas: 1109-11-1
chemspiderid: 4907239
formula: C32H44O2
inchikey: GIRXTOSJOKKBHO-VVHZBYRTSA-N
norman_susdat_id: NS00013497
pubchem_cid: NA
smiles: CCOC(=O)C(/C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
inchi:
InChI=1S/C32H44O2/c1-9-34-31(33)29(6)20-13-19-26(3)16-11-10-15-25(2)17-12-18-27(4)22-23-30-28(5)21-14-24-32(30,7)8/h10-13,15-20,22-23H,9,14,21,24H2,1-8H3/b11-10+,17-12+,19-13+,23-22+,25-15+,26-16+,27-18+,29-20+


name: Maltotriose
cas: 1109-28-0
chebiid: CHEBI:140999
formula: C18H32O16
inchikey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
norman_susdat_id: NS00101182
smiles: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
inchi:
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1


name: 2-Chloro-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene
cas: 110927-73-6
dtxsid: DTXSID50895403
formula: C10H2ClF17
inchikey: TXEZRHDYRLWBDY-UHFFFAOYSA-N
norman_susdat_id: NS00110707
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=C
inchi:
InChI=1S/C10H2ClF17/c1-2(11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1H2


name: Rhamnoveracintine
cas: 110934-18-4
formula: C32H51NO5
inchikey: NTRZKWHATZJBLQ-FMWYOKQISA-N
norman_susdat_id: NS00094311
smiles:
CC1=N[C@@H](CC1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O


name: Cd564
cas: 110952-26-6
dtxsid: DTXSID60274381
formula: C26H26O3
inchikey: RWYREGSYPCNZTL-UHFFFAOYSA-N
norman_susdat_id: NS00069494
pubchem_cid: 2605
smiles: CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
inchi:
InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)


name: Pentoxazone
cas: 110956-75-7
chebiid: CHEBI:81852
chemspiderid: 9888955
dtxsid: DTXSID3057933
formula: C17H17Cl1F1N1O4
inchikey: JZPKLLLUDLHCEL-UHFFFAOYSA-N
norman_susdat_id: NS00015479
pubchem_cid: 11714234
smiles: CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C
inchi:
InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3


name: [carbonato(2-)]hexadecahydroxybis(aluminium)hexamagnesium
cas: 11097-59-9
dtxsid: DTXSID9027730
formula: CH16Al2Mg6O19
inchikey: GDVKFRBCXAPAQJ-UHFFFAOYSA-A
norman_susdat_id: NS00074351
inchi:
InChI=1S/CH2O3.2Al.6Mg.16H2O/c2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;/h(H2,2,3,4);;;;;;;;;16*1H2/q;2*+3;6*+2;;;;;;;;;;;;;;;;/p-18

smiles:
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Al+3].[Al+3].[O-]C([O-])=O


name: Suxethonium bromide
cas: 111-00-2
dtxsid: DTXSID70878091
formula: C16H34N2O4
inchikey: KTZFEWDRQPCZAP-UHFFFAOYSA-L
norman_susdat_id: NS00041309
pubchem_cid: 46036
smiles: [Br-].[Br-].O=C(OCC[N+](C)(C)CC)CCC(=O)OCC[N+](C)(C)CC
inchi:
InChI=1/C16H34N2O4.2BrH/c1-7-17(3,4)11-13-21-15(19)9-10-16(20)22-14-12-18(5,6)8-2;;/h7-14H2,1-6H3;2*1H/q+2;;/p-2


name: Squalane
cas: 111-01-3
chemspiderid: 7798
dtxsid: DTXSID0046513
formula: C30H62
inchikey: PRAKJMSDJKAYCZ-UHFFFAOYSA-N
norman_susdat_id: NS00002480
pubchem_cid: 8089
smiles: CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
inchi:
InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3


name: (E)-Squalene
cas: 111-02-4
chebiid: CHEBI:15440
chemspiderid: 553635
dtxsid: DTXSID0026044
formula: C30H50
inchikey: YYGNTYWPHWGJRM-AAJYLUCBSA-N
norman_susdat_id: NS00009386
pubchem_cid: 638072
smiles: CC(C)=CCCC(C)=CCCC(C)=CCCC=C(/C)CCC=C(/C)CCC=C(C)C
inchi:
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+


name: glyceryl oleate
cas: 111-03-5
chemspiderid: 4516959
formula: C21H40O4
inchikey: RZRNAYUHWVFMIP-UHFFFAOYSA-N
norman_susdat_id: NS00009429
pubchem_cid: 33022
smiles: CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO
inchi:
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3


name: 9-Octadecenamide, N-(2-hydroxypropyl)-, (9Z)-
cas: 111-05-7
chemspiderid: 4940742
dtxsid: DTXSID90883304
formula: C21H41N1O2
inchikey: UDZAXLGLNUMCRX-KHPPLWFESA-N
norman_susdat_id: NS00006863
pubchem_cid: 6436066
smiles: CCCCCCCCC=C/CCCCCCCC(=O)NCC(C)O
inchi:
InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10-


name: (Z)-N-(3-aminopropyl)-9-octadecenamide
cas: 111-08-0
dtxsid: DTXSID50883305
formula: C21H42N2O
inchikey: ZHNIMKDTJODGTK-KTKRTIGZSA-N
norman_susdat_id: NS00041310
pubchem_cid: 6436067
smiles: O=C(NCCCN)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C21H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22/h9-10H,2-8,11-20,22H2,1H3,(H,23,24)


name: 2-methoxyethyl oleate
cas: 111-10-4
formula: C21H40O3
inchikey: UFARNTYYPHYLGN-KHPPLWFESA-N
norman_susdat_id: NS00041154
pubchem_cid: 5385377
smiles: O=C(OCCOC)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)24-20-19-23-2/h10-11H,3-9,12-20H2,1-2H3


name: N-(2-Hydroxyethyl)octadecanamide
cas: 111-57-9
chebiid: CHEBI:85299
chemspiderid: 25958
dtxsid: DTXSID9042178
formula: C20H41N1O2
inchikey: OTGQIQQTPXJQRG-UHFFFAOYSA-N
norman_susdat_id: NS00003181
pubchem_cid: 27902
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCO
inchi:
InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)


name: (9Z)-N-(2-Hydroxyethyl)octadec-9-enamide
cas: 111-58-0
chebiid: CHEBI:71466
chemspiderid: 4446574
dtxsid: DTXSID1044516
formula: C20H39N1O2
inchikey: BOWVQLFMWHZBEF-KTKRTIGZSA-N
norman_susdat_id: NS00013916
pubchem_cid: 5283454
smiles: CCCCCCCCC=C/CCCCCCCC(=O)NCCO
inchi:
InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-


name: 9-Octadecenoic acid (9Z)-, propyl ester
cas: 111-59-1
chemspiderid: 59466
dtxsid: DTXSID0059405
formula: C21H40O2
inchikey: BVWMJLIIGRDFEI-UHFFFAOYSA-N
norman_susdat_id: NS00020139
pubchem_cid: 66076
smiles: CCCCCCCC/C=CCCCCCCCC(=O)OCCC
inchi:
InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11-


name: Ethyl (Z)-9-Octadecenoate.
cas: 111-62-6
chemspiderid: 4516584
formula: C20H38O2
inchikey: LVGKNOAMLMIIKO-VAWYXSNFSA-N
norman_susdat_id: NS00012446
pubchem_cid: 5364430
smiles: CCCCCCCC/C=C/CCCCCCCC(=O)OCC
inchi:
InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+


name: Cucurbitacin L
cas: 1110-02-7
chebiid: CHEBI:3949
chemspiderid: 390403
dtxsid: DTXSID80149441
formula: C30H44O7
inchikey: PIGAXYFCLPQWOD-ILFSFOJUSA-N
norman_susdat_id: NS00094793
pubchem_cid: 441820
inchi:
InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1

smiles:
CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C


name: Cortivazol
cas: 1110-40-3
chebiid: CHEBI:135820
chemspiderid: 59633
dtxsid: DTXSID40149442
formula: C32H38N2O5
inchikey: RKHQGWMMUURILY-UHRZLXHJSA-N
norman_susdat_id: NS00010494
pubchem_cid: 66249
inchi:
InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1

smiles:
C[C@@H]1C[C@H]2[C@@H]3C=C(C4=Cc5c(cnn5c6ccccc6)C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)C


name: N,1-bis[[5-(dimethylamino)-1-naphthyl]sulphonyl]-L-histidine
cas: 1110-87-8
dtxsid: DTXSID30911938
formula: C30H31N5O6S2
inchikey: MGGBLGOJSSYITF-VWLOTQADSA-N
norman_susdat_id: NS00045051
pubchem_cid: 15610328
smiles: O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CC=3N=CN(C3)S(=O)(=O)C4=CC=CC=5C4=CC=CC5N(C)C
inchi:
InChI=1/C30H31N5O6S2/c1-33(2)26-13-5-11-23-21(26)9-7-15-28(23)42(38,39)32-25(30(36)37)17-20-18-35(19-31-20)43(40,41)29-16-8-10-22-24(29)12-6-14-27(22)34(3)4/h5-16,18-19,25,32H,17H2,1-4H3,(H,36,37)


name: Efonidipine
cas: 111011-63-3
chebiid: CHEBI:146219
dtxsid: DTXSID50155837
formula: C34H38N3O7P
inchikey: NSVFSAJIGAJDMR-WJOKGBTCSA-N
norman_susdat_id: NS00072213
pubchem_cid: 9830707
smiles: CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
inchi:
InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3/t31-/m1/s1


name: Pioglitazone
cas: 111025-46-8
chebiid: CHEBI:8228
chemspiderid: 4663
dtxsid: DTXSID3037129
formula: C19H20N2O3S1
inchikey: HYAFETHFCAUJAY-UHFFFAOYSA-N
norman_susdat_id: NS00000599
pubchem_cid: 4829
smiles: CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
inchi:
InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)


name: Annonacin
cas: 111035-65-5
dtxsid: DTXSID20892989
formula: C35H64O7
inchikey: XNODZYPOIPVPRF-CGWDHHCXSA-N
norman_susdat_id: NS00075405
smiles: [H][C@@]1(CC[C@@]([H])(O1)[C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O)[C@H](O)CCCCCCCCCCCC
inchi:
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1


name: Vitamin K1
cas: 11104-38-4
formula: -
inchikey: MBWXNTAXLNYFJB-DNQXCXABSA-N
norman_susdat_id: NS00086786
smiles: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)=CC\C2=C(/C)C(=O)c1ccccc1C2=O
inchi:
InChI=1/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3


name: 4-(3-amino-2h-indazol-5-yl)-n-tert-butylbenzene-1-sulfonamide
cas: 1110502-30-1
formula: C17H20N4O2S
inchikey: KFJCXIOVAGJCKB-UHFFFAOYSA-N
norman_susdat_id: NS00072386
pubchem_cid: 24963047
smiles: CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3n[nH]c(N)c3c2)cc1
inchi:
InChI=1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)


name: 4-Butyl-4'-methoxyazoxybenzene
cas: 11106-54-0
chemspiderid: 21159929
dtxsid: DTXSID6065139
formula: C17H20N2O2
inchikey: LWPWICQRCLMVST-VHEBQXMUSA-N
norman_susdat_id: NS00023552
pubchem_cid: 82771
smiles: CCCCc1ccc(cc1)[N+](=O)[N-]c1ccc(OC)cc1
inchi:
InChI=1S/C17H20N2O2/c1-3-4-5-14-6-10-16(11-7-14)19(20)18-15-8-12-17(21-2)13-9-15/h6-13H,3-5H2,1-2H3/b19-18+


cas: 111071-53-5
chemspiderid: 57524502
dtxsid: DTXSID3073054
formula: C16H13Cl2N5O6S2
inchikey: QTQDGRZHBINSNZ-ANVLNOONSA-L
norman_susdat_id: NS00019764
pubchem_cid: NA
smiles: [Ca++].Cc1nn(c(N)c1N=Nc1c(cc(Cl)c(Cl)c1)S(=O)(=O)O)c1cc(ccc1)S(=O)(=O)O
name:
Benzenesulfonic acid, 2-[[5-amino-3-methyl-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]-4,5-dichloro-, calcium salt (1:1)

inchi:
InChI=1S/C16H13Cl2N5O6S2/c1-8-15(21-20-13-6-11(17)12(18)7-14(13)31(27,28)29)16(19)23(22-8)9-3-2-4-10(5-9)30(24,25)26/h2-7H,19H2,1H3,(H,24,25,26)(H,27,28,29)/b21-20+


name: Dacomitinib
cas: 1110813-31-4
chebiid: CHEBI:132268
dtxsid: DTXSID50149493
formula: C24H25ClFN5O2
inchikey: LVXJQMNHJWSHET-AATRIKPKSA-N
norman_susdat_id: NS00072953
pubchem_cid: 11511120
smiles: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
inchi:
InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+


name: Acetyldigitoxin
cas: 1111-39-3
chebiid: CHEBI:53773
chemspiderid: 4447572
dtxsid: DTXSID6022551
formula: C43H66O14
inchikey: HPMZBILYSWLILX-UMDUKNJSSA-N
norman_susdat_id: NS00023555
pubchem_cid: 5284512
inchi:
InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27-,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1

smiles:
C[C@H]1O[C@H](C[C@H](OC(=O)C)[C@@H]1O)OC1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](OC3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C


name: (gluconato)(lactato)calcium
cas: 11116-97-5
formula: C9H16CaO10
inchikey: PWKNEBQRTUXXLT-UHFFFAOYSA-L
norman_susdat_id: NS00086719
smiles: CC(O)C(=O)O[Ca]OC(=O)C(O)C(O)C(O)C(O)CO
inchi:
InChI=1/C6H12O7.C3H6O3.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2(4)3(5)6;/h2-5,7-11H,1H2,(H,12,13);2,4H,1H3,(H,5,6);/q;;+2/p-2


name: [2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4h-chromen-2-yl)phenoxy]phosphonic acid
cas: 1111616-69-3
formula: C15H11O10P
inchikey: UWJBYNLLMAPJMM-UHFFFAOYSA-N
norman_susdat_id: NS00073351
pubchem_cid: 20833257
smiles: O=c1c(O)c(-c2ccc(O)c(OP(=O)(O)O)c2)oc2cc(O)cc(O)c12
inchi:
InChI=1S/C15H11O10P/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H2,21,22,23)


name: Butanamide, N-(2-bromo-4-nitrophenyl)-2,2,3,3,4,4,4-heptafluoro-
cas: 111189-67-4
dtxsid: DTXSID5073797
formula: C10H4BrF7N2O3
inchikey: LQYYVICTYPJDDJ-UHFFFAOYSA-N
norman_susdat_id: NS00110578
smiles: [O-][N+](=O)C1=CC(Br)=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1
inchi:
InChI=1S/C10H4BrF7N2O3/c11-5-3-4(20(22)23)1-2-6(5)19-7(21)8(12,13)9(14,15)10(16,17)18/h1-3H,(H,19,21)


name: 3',4'-(Dioctyloxy) acetophenone
cas: 111195-33-6
chemspiderid: 2007032
formula: C24H40O3
inchikey: RCCOBAWJEWCPAR-UHFFFAOYSA-N
norman_susdat_id: NS00015779
pubchem_cid: 2724917
smiles: CCCCCCCCOC1=C(C=C(C=C1)C(=O)C)OCCCCCCCC
inchi:
InChI=1S/C24H40O3/c1-4-6-8-10-12-14-18-26-23-17-16-22(21(3)25)20-24(23)27-19-15-13-11-9-7-5-2/h16-17,20H,4-15,18-19H2,1-3H3


cas: 111211-40-6
chemspiderid: 57524503
dtxsid: DTXSID8073055
formula: C29H26Cl1N7O19S6
inchikey: DSCQOECXSNCBQK-RTBGNPICSA-J
norman_susdat_id: NS00019765
pubchem_cid: NA
name:
2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt

inchi:
InChI=1S/C29H26ClN7O19S6/c30-27-33-28(31-17-1-5-19(6-2-17)57(39,40)11-9-55-61(49,50)51)35-29(34-27)32-22-15-21(59(43,44)45)13-16-14-23(60(46,47)48)25(26(38)24(16)22)37-36-18-3-7-20(8-4-18)58(41,42)12-10-56-62(52,53)54/h1-8,13-15,38H,9-12H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,31,32,33,34,35)/b37-36+

smiles:
[Na+].[Na+].[Na+].[Na+].Oc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O)c(cc2cc(cc(Nc3nc(Nc4ccc(cc4)S(=O)(=O)CCOS(=O)(=O)O)nc(Cl)n3)c12)S(=O)(=O)O)S(=O)(=O)O


cas: 1112262-71-1
chemspiderid: 57581282
formula: C39H45F1N2O5
inchikey: PMUDRANUCKOQOE-ROJLCIKYSA-N
norman_susdat_id: NS00003357
pubchem_cid: 56949544
smiles: CC(C)OC(=O)C[C@H]1C[C@@H](CCn2c(C(C)C)c(C(=O)Nc3ccccc3)c(c2-c2ccc(F)cc2)-c2ccccc2)OC(C)(C)O1
name:
propan-2-yl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate

inchi:
InChI=1S/C39H45FN2O5/c1-25(2)36-35(38(44)41-30-15-11-8-12-16-30)34(27-13-9-7-10-14-27)37(28-17-19-29(40)20-18-28)42(36)22-21-31-23-32(47-39(5,6)46-31)24-33(43)45-26(3)4/h7-20,25-26,31-32H,21-24H2,1-6H3,(H,41,44)/t31-,32-/m1/s1


name: Potassium pentaborate
cas: 11128-29-3
formula: B5KO8
inchi: InChI=1/5BO3.15K/c5*2-1(3)4;;;;;;;;;;;;;;;/q5*-3;15*+1
inchikey: PYUBPZNJWXUSID-UHFFFAOYSA-N
norman_susdat_id: NS00086788
smiles:
[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]


name: 2-Oxo-3-hydroxy-LSD
cas: 111295-09-1
chemspiderid: 8330657
dtxsid: DTXSID00436244
formula: C20H25N3O3
inchikey: YSZSHHCNLVHCNV-VRORWYBRSA-N
norman_susdat_id: NS00098747
pubchem_cid: 10155149
smiles: O=C2Nc4cccc3/C1=C/[C@@H](C(=O)N(CC)CC)CN([C@@H]1CC2(O)c34)C
inchi:
nChI=1S/C20H25N3O3/c1-4-23(5-2)18(24)12-9-14-13-7-6-8-15-17(13)20(26,19(25)21-15)10-16(14)22(3)11-12/h6-9,12,16,26H,4-5,10-11H2,1-3H3,(H,21,25)/t12-,16-,20?/m1/s1


cas: 1112968-42-9
formula: C18H15F3N4O4
inchikey: SULYVXZZUMRQAX-NSHDSACASA-N
norman_susdat_id: NS00073433
pubchem_cid: 25184541
smiles: O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1
name:
1-[2,3,6-trifluoro-4-(5-{[(1,2-oxazol-3-yl)amino]methyl}-2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,2,3,4-tetrahydropyridin-4-one

inchi:
InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/t11-/m0/s1


cas: 111298-82-9
chemspiderid: 7998150
formula: C14H15N3O5S3
inchikey: ZVSNBXDHZADFDJ-BXKDBHETSA-N
norman_susdat_id: NS00001506
pubchem_cid: 13884348
smiles: Cc1nc(SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(O)=O)sc1CC(O)=O
name:
(6R-trans)-7-amino-3-[[[5-(carboxymethyl)-4-methyl-2-thiazolyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

inchi:
InChI=1S/C14H15N3O5S3/c1-5-7(2-8(18)19)25-14(16-5)24-4-6-3-23-12-9(15)11(20)17(12)10(6)13(21)22/h9,12H,2-4,15H2,1H3,(H,18,19)(H,21,22)/t9-,12-/m1/s1


name: 1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (6E,10E)-
cas: 1113-21-9
chebiid: CHEBI:74299
chemspiderid: 4517814
dtxsid: DTXSID70883645
formula: C20H34O1
inchikey: IQDXAJNQKSIPGB-HQSZAHFGSA-N
norman_susdat_id: NS00012501
pubchem_cid: 5365872
smiles: CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)C=C
inchi:
InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+


name: N-Glycolylneuraminic acid
cas: 1113-83-3
chebiid: CHEBI:62084
chemspiderid: 110352
formula: C11H19N1O10
inchikey: FDJKUWYYUZCUJX-AJKRCSPLSA-N
norman_susdat_id: NS00015176
pubchem_cid: 123802
smiles: C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O
inchi:
InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1


name: (Z)-Dimethomorph
cas: 1113210-98-3
chebiid: CHEBI:83427
chemspiderid: 4576347
dtxsid: DTXSID101017883
formula: C21H22Cl1N1O4
inchikey: QNBTYORWCCMPQP-JXAWBTAJSA-N
norman_susdat_id: NS00007967
pubchem_cid: 5463781
smiles: COc1ccc(cc1OC)C(=C/C(=O)N1CCOCC1)c1ccc(Cl)cc1
inchi:
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-


name: Lestaurtinib
cas: 111358-88-4
chebiid: CHEBI:91471
dtxsid: DTXSID5046778
formula: C26H21N3O4
inchikey: UIARLYUEJFELEN-LROUJFHJSA-N
norman_susdat_id: NS00069188
pubchem_cid: 126565
smiles: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
inchi:
InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1


name: Decanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol octanoate
cas: 11138-60-6
dtxsid: DTXSID9027734
formula: C32H60O6
inchikey: SRVFLHGEWWJTBH-UHFFFAOYSA-N
norman_susdat_id: NS00052077
pubchem_cid: 22833312
smiles: O=C(OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC)CC)CCCCCCC
inchi:
InChI=1/C32H60O6/c1-5-9-12-15-16-19-22-25-31(35)38-28-32(8-4,26-36-29(33)23-20-17-13-10-6-2)27-37-30(34)24-21-18-14-11-7-3/h5-28H2,1-4H3


name: Heptyl nonyl benzene-1,2-dicarboxylate
cas: 111381-89-6
chemspiderid: 2283276
dtxsid: DTXSID8029076
formula: C24H38O4
inchikey: SOONNKHXNUDREF-UHFFFAOYSA-N
norman_susdat_id: NS00023569
pubchem_cid: 3015053
smiles: CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC
inchi:
InChI=1S/C24H38O4/c1-3-5-7-9-10-12-16-20-28-24(26)22-18-14-13-17-21(22)23(25)27-19-15-11-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3


name: Heptyl undecyl benzene-1,2-dicarboxylate
cas: 111381-90-9
chemspiderid: 4929290
formula: C26H42O4
inchikey: ILVKYQKHSCWQAW-UHFFFAOYSA-N
norman_susdat_id: NS00020929
pubchem_cid: 6423795
smiles: CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC
inchi:
InChI=1S/C26H42O4/c1-3-5-7-9-10-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3


name: Nonyl undecyl benzene-1,2-dicarboxylate
cas: 111381-91-0
chemspiderid: 2285277
formula: C28H46O4
inchikey: ACBFJMAXNZVRRX-UHFFFAOYSA-N
norman_susdat_id: NS00023570
pubchem_cid: 3017576
smiles: CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC
inchi:
InChI=1S/C28H46O4/c1-3-5-7-9-11-12-14-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-15-13-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3


name: Muramic acid
cas: 1114-41-6
chemspiderid: 7992151
formula: C9H17N1O7
inchikey: MSFSPUZXLOGKHJ-UHFFFAOYSA-N
norman_susdat_id: NS00014878
pubchem_cid: 433580
smiles: O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C
inchi:
InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)


name: Azadirachtin
cas: 11141-17-6
chebiid: CHEBI:2942
chemspiderid: 4444685
dtxsid: DTXSID0037497
formula: C35H44O16
inchikey: FTNJWQUOZFUQQJ-NDAWSKJSSA-N
norman_susdat_id: NS00004969
pubchem_cid: 5281303
inchi:
InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1

smiles:
COC(=O)[C@@]1(O)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)C(C)=CC)OC(C)=O)C(=O)OC)[C@@H](O)[C@](C)([C@H]13)[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@@H]2OC=C[C@]12O


name: AGN-PC-00GZVS
cas: 111453-32-8
chemspiderid: 10002982
dtxsid: DTXSID40473936
formula: C11H11I3N2O5
inchikey: URFBLIYCWAORDM-UHFFFAOYSA-N
norman_susdat_id: NS00003101
pubchem_cid: 11828334
smiles: Nc1c(I)c(C(O)=O)c(I)c(C(=O)NCC(O)CO)c1I
inchi:
InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)


name: Ponatinib
cas: 1114544-31-8
chebiid: CHEBI:78543
dtxsid: DTXSID50241426
formula: C29H27F3N6O
inchikey: PHXJVRSECIGDHY-UHFFFAOYSA-N
norman_susdat_id: NS00072196
pubchem_cid: 24826799
smiles: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
inchi:
InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)


name: Propaquizafop
cas: 111479-05-1
chemspiderid: 77697
dtxsid: DTXSID8057934
formula: C22H22Cl1N3O5
inchikey: FROBCXTULYFHEJ-UHFFFAOYSA-N
norman_susdat_id: NS00005528
pubchem_cid: 86122
smiles: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C
inchi:
InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3


name: 6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
cas: 111495-86-4
dtxsid: DTXSID00399885
formula: C12H13FN2O9
inchikey: UFSBFVZQJZMIOU-LZQZFOIKSA-N
norman_susdat_id: NS00069890
pubchem_cid: 445227
smiles: O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2F)c([N+](=O)[O-])c1
inchi:
InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1


cas: 111497-86-0
norman_susdat_id: NS00112840
name:
2-Propenoic acid, 1,1-[(1-methyl-1,2-ethanediyl)bis[oxy(methyl-2,1-ethanediyl)]] ester, reaction products with diethylamine


name: Methyl 9,10-dihydroxyoctadecanoate
cas: 1115-01-1
dtxsid: DTXSID10880895
formula: C19H38O4
inchikey: RITHLQKJQSKUAO-UHFFFAOYSA-N
norman_susdat_id: NS00045100
pubchem_cid: 66194
smiles: O=C(OC)CCCCCCCC(O)C(O)CCCCCCCC
inchi:
InChI=1/C19H38O4/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3


name: Metobenzuron
cas: 111578-32-6
chemspiderid: 10469330
dtxsid: DTXSID3035004
formula: C22H28N2O5
inchikey: BXKKQFGRMSOANI-UHFFFAOYNA-N
norman_susdat_id: NS00021520
pubchem_cid: NA
smiles: CON(C)C(=O)Nc1ccc(Oc2ccc3c(OC(C)(CC3(C)C)OC)c2)cc1
inchi:
InChI=1S/C22H28N2O5/c1-21(2)14-22(3,26-5)29-19-13-17(11-12-18(19)21)28-16-9-7-15(8-10-16)23-20(25)24(4)27-6/h7-13H,14H2,1-6H3,(H,23,25)/t22-/m0/s1


name: Υ-L-Glutamyl-L-glutamic acid
cas: 1116-22-9
chebiid: CHEBI:73705
chemspiderid: 83831
formula: C10H16N2O7
inchikey: OWQDWQKWSLFFFR-WDSKDSINSA-N
norman_susdat_id: NS00015098
pubchem_cid: 92865
smiles: O=C(NC(C(=O)O)CCC(=O)O)CCC(C(=O)O)N
inchi:
InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1


name: Tetrasodium [(tetradecylimino)dimethylene]diphosphonate
cas: 1116-55-8
dtxsid: DTXSID80912238
formula: C16H37NO6P2
inchikey: UYZSNYDJPDLBQV-UHFFFAOYSA-J
norman_susdat_id: NS00045101
pubchem_cid: 6451190
smiles: [Na+].[Na+].[Na+].[Na+].O=P([O-])([O-])CN(CCCCCCCCCCCCCC)CP(=O)([O-])[O-]
inchi:
InChI=1/C16H37NO6P2.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(15-24(18,19)20)16-25(21,22)23;;;;/h2-16H2,1H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4


name: Trihexylaluminium
cas: 1116-73-0
formula: C18H39Al
inchikey: ORYGRKHDLWYTKX-UHFFFAOYSA-N
norman_susdat_id: NS00081341
smiles: CCCCCC[Al](CCCCCC)CCCCCC
inchi:
InChI=1/3C6H13.Al/c3*1-3-5-6-4-2;/h3*1,3-6H2,2H3;/rC18H39Al/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3


name: Vicriviroc
cas: 1116099-07-0
chebiid: CHEBI:94843
dtxsid: DTXSID40897719
formula: C28H38F3N5O2
inchikey: CNPVJJQCETWNEU-CYFREDJKSA-N
norman_susdat_id: NS00071654
pubchem_cid: 3009355
smiles: COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
inchi:
InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1


name: Remacemide
cas: 111686-79-4
dtxsid: DTXSID6048250
formula: C17H20N2O
inchikey: YSGASDXSLKIKOD-KRWDZBQOSA-N
norman_susdat_id: NS00068249
smiles: C[C@@](Cc1ccccc1)(NC(=O)CN)c1ccccc1
inchi:
InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)/t17-/m0/s1


name: 5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)-
cas: 1117-52-8
chebiid: CHEBI:67252
chemspiderid: 1361472
dtxsid: DTXSID50883648
formula: C18H30O1
inchikey: LTUMRKDLVGQMJU-IUBLYSDUSA-N
norman_susdat_id: NS00013299
pubchem_cid: 1711945
smiles: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=O
inchi:
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+


name: Microcystin RR
cas: 111755-37-4
chemspiderid: 10471383
dtxsid: DTXSID40880085
formula: C49H75N13O12
inchikey: JIGDOBKZMULDHS-UHFFFAOYSA-N
norman_susdat_id: NS00008621
pubchem_cid: 4111340
inchi:
InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)

smiles:
COC(Cc1ccccc1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O


name: N(4)-Adenosyl-N(4)-Methyl-2,4-Diaminobutanoic Acid
cas: 111770-79-7
dtxsid: DTXSID10920563
formula: C15H23N7O5
inchikey: JISVTSUBJCPLSV-TWBCTODHSA-N
norman_susdat_id: NS00070686
pubchem_cid: 188380
smiles: CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
inchi:
InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1


name: (R)-(+)-3,3'-Dibromo-1,1'-bi-2-naphthol
cas: 111795-43-8
chemspiderid: 8941011
formula: C20H12Br2O2
inchikey: BRTBEAXHUYEXSY-UHFFFAOYSA-N
norman_susdat_id: NS00015736
pubchem_cid: 10765693
smiles: C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)Br)O)O)Br
inchi:
InChI=1S/C20H12Br2O2/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h1-10,23-24H


name: N-butyltin trichloride
cas: 1118-46-3
dtxsid: DTXSID0029210
formula: C4H9Sn
inchikey: YMLFYGFCXGNERH-UHFFFAOYSA-K
norman_susdat_id: NS00045121
pubchem_cid: 54267
smiles: [Cl-].[Cl-].[Cl-].[Sn+3]CCCC
inchi:
InChI=1/C4H9.3ClH.Sn/c1-3-4-2;;;;/h1,3-4H2,2H3;3*1H;/q;;;;+3/p-3/rC4H9Sn.3ClH/c1-2-3-4-5;;;/h2-4H2,1H3;3*1H/q+3;;;/p-3


cas: 111850-23-8
norman_susdat_id: NS00113622
name:
Phenol, 4,4-(1-methylethylidene)bis-, polymer with (chloromethyl)oxirane, reaction products with 2,2,4(or 2,4,4)-trimethyl-1,6-hexanediamine


name: Phenol, 2,6-bis(1-methylpropyl)-4-[2-(4-nitrophenyl)diazenyl]-
cas: 111850-24-9
chemspiderid: 57505086
dtxsid: DTXSID80888848
formula: C20H25N3O3
inchikey: JCYAHFVUGYOYNR-UHFFFAOYSA-N
norman_susdat_id: NS00003453
pubchem_cid: NA
smiles: CCC(C)c1cc(cc(C(C)CC)c1O)N=Nc1ccc(cc1)[N+]([O-])=O
inchi:
InChI=1S/C20H25N3O3/c1-5-13(3)18-11-16(12-19(20(18)24)14(4)6-2)22-21-15-7-9-17(10-8-15)23(25)26/h7-14,24H,5-6H2,1-4H3


name: Phenol, 4,4',4''-(1-methyl-1-propanyl-3-ylidene)tris[2-cyclohexyl-5-methyl-
cas: 111850-25-0
chemspiderid: 10638013
dtxsid: DTXSID40888849
formula: C43H58O3
inchikey: PRMDDINQJXOMDC-UHFFFAOYSA-N
norman_susdat_id: NS00040882
pubchem_cid: 14228559
smiles: CC(CC(c1cc(C2CCCCC2)c(O)cc1C)c1cc(C2CCCCC2)c(O)cc1C)c1cc(C2CCCCC2)c(O)cc1C
inchi:
InChI=1S/C43H58O3/c1-27(34-24-37(41(44)21-28(34)2)31-14-8-5-9-15-31)20-40(35-25-38(42(45)22-29(35)3)32-16-10-6-11-17-32)36-26-39(43(46)23-30(36)4)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3


name: 2-(4-chloro-3-{[4-(2-cyclopropoxyethoxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
cas: 1118567-05-7
formula: C24H29ClO7
inchikey: BTCRKOKVYTVOLU-SJSRKZJXSA-N
norman_susdat_id: NS00072851
pubchem_cid: 25195624
smiles: OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1


name: Halfenprox
cas: 111872-58-3
chebiid: CHEBI:39368
chemspiderid: 8315975
dtxsid: DTXSID3057935
formula: C24H23Br1F2O3
inchikey: WIFXJBMOTMKRMM-UHFFFAOYSA-N
norman_susdat_id: NS00007965
pubchem_cid: 10140464
smiles: CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1
inchi:
InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3


name: Tetrabutylammonium perfluorooctanesulfonate
cas: 111873-33-7
dtxsid: DTXSID40584995
formula: C24H36F17NO3S
inchikey: MUOQTHSUZGSHGW-UHFFFAOYSA-M
norman_susdat_id: NS00110225
smiles: CCCC[N+](CCCC)(CCCC)CCCC.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C16H36N.C8HF17O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h5-16H2,1-4H3;(H,26,27,28)/q+1;/p-1


name: Hexanedioic acid, dioctadecyl ester
cas: 1119-74-0
chemspiderid: 63872
dtxsid: DTXSID2061513
formula: C42H82O4
inchikey: GYFBKUFUJKHFLZ-UHFFFAOYSA-N
norman_susdat_id: NS00023596
pubchem_cid: 70706
smiles: CCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-41(43)37-33-34-38-42(44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3


name: Temocapril
cas: 111902-57-9
chebiid: CHEBI:135771
dtxsid: DTXSID3048239
formula: C23H28N2O5S2
inchikey: FIQOFIRCTOWDOW-BJLQDIEVSA-N
norman_susdat_id: NS00069246
smiles: CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
inchi:
InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1


name: Rebamipide
cas: 111911-88-7
dtxsid: DTXSID8045937
formula: C19H15ClN2O4
inchikey: ALLWOAVDORUJLA-INIZCTEOSA-N
norman_susdat_id: NS00070485
pubchem_cid: 6546937
smiles: O=C(N[C@@H](Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
inchi:
InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1


name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hexadecanoate
cas: 111918-97-9
dtxsid: DTXSID10336766
formula: C24H33F15O2
inchikey: UVEQCEJZVJUIQQ-UHFFFAOYSA-N
norman_susdat_id: NS00109137
smiles: CCCCCCCCCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C24H33F15O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(40)41-16-18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)39/h2-16H2,1H3


name: Quetiapine
cas: 111974-69-7
chebiid: CHEBI:8707
chemspiderid: 4827
dtxsid: DTXSID9023546
formula: C21H25N3O2S1
inchikey: URKOMYMAXPYINW-UHFFFAOYSA-N
norman_susdat_id: NS00010395
pubchem_cid: 5002
smiles: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
inchi:
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2


name: Quetiapine fumarate
cas: 111974-72-2
chebiid: CHEBI:8708
dtxsid: DTXSID3044201
formula: C46H54N6O8S2
inchikey: ZTHJULTYCAQOIJ-WXXKFALUSA-N
norman_susdat_id: NS00076269
inchi:
InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+

smiles:
OC(=O)C=CC(O)=O.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=C1C=CC=C2.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=C1C=CC=C2


name: carbamic acid, [2-(phenylthio)phenyl]-, phenyl ester
cas: 111974-73-3
chemspiderid: 9384508
formula: C19H15N1O2S1
inchikey: FWULFEHVLSQUBD-UHFFFAOYSA-N
norman_susdat_id: NS00001652
pubchem_cid: 11209446
smiles: C1=CC=C(C=C1)OC(=O)NC2=CC=CC=C2SC3=CC=CC=C3
inchi:
InChI=1S/C19H15NO2S/c21-19(22-15-9-3-1-4-10-15)20-17-13-7-8-14-18(17)23-16-11-5-2-6-12-16/h1-14H,(H,20,21)


name: Norquetiapine
cas: 111974-74-4
chemspiderid: 9544835
formula: C17H17N3S1
inchikey: JLOAJISUHPIQOX-UHFFFAOYSA-N
norman_susdat_id: NS00014619
pubchem_cid: 11369918
smiles: N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
inchi:
InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2


name: Nicosulfuron
cas: 111991-09-4
chebiid: CHEBI:7554
chemspiderid: 66024
dtxsid: DTXSID6034764
formula: C15H18N6O6S1
inchikey: RTCOGUMHFFWOJV-UHFFFAOYSA-N
norman_susdat_id: NS00008411
pubchem_cid: NA
smiles: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1
eea_notation: CAS_111991-09-4
inchi:
InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)


name: 9-Octadecenoic acid (9Z)-, 1-methylethyl ester
cas: 112-11-8
chemspiderid: 4511901
dtxsid: DTXSID9059412
formula: C21H40O2
inchikey: PZQSQRCNMZGWFT-QXMHVHEDSA-N
norman_susdat_id: NS00004593
pubchem_cid: 5356108
smiles: CCCCCCCCC=C/CCCCCCCC(=O)OC(C)C
inchi:
InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-


name: Lividomycin A
cas: 112-22-1
chebiid: CHEBI:71961
chemspiderid: 65327
formula: C29H55N5O18
inchikey: DBLVDAUGBTYDFR-SWMBIRFSSA-N
norman_susdat_id: NS00011542
pubchem_cid: 72394
inchi:
InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1

smiles:
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CO)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)N)O)O)N


name: Methyl cis-9-octadecenoate.
cas: 112-62-9
chemspiderid: 4444205
formula: C19H36O2
inchikey: QYDYPVFESGNLHU-ZHACJKMWSA-N
norman_susdat_id: NS00012952
pubchem_cid: 5280590
smiles: CCCCCCCC/C=C/CCCCCCCC(=O)OC
inchi:
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+


name: Methyl linoleate
cas: 112-63-0
chebiid: CHEBI:69080
chemspiderid: 4447491
dtxsid: DTXSID7020843
formula: C19H34O2
inchikey: WTTJVINHCBCLGX-NQLNTKRDSA-N
norman_susdat_id: NS00012915
pubchem_cid: 5284421
smiles: CCCCC/C=CCC=C/CCCCCCCC(=O)OC
inchi:
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-


name: (9Z)-9-Octadecenoyl chloride
cas: 112-77-6
chemspiderid: 4516920
dtxsid: DTXSID70893143
formula: C18H33Cl1O1
inchikey: MLQBTMWHIOYKKC-KTKRTIGZSA-N
norman_susdat_id: NS00003018
pubchem_cid: 5364783
smiles: CCCCCCCCC=C/CCCCCCCC(Cl)=O
inchi:
InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3/b10-9-


name: (E)-9-Octadecenoic acid
cas: 112-79-8
chebiid: CHEBI:27997
dtxsid: DTXSID8058619
formula: C18H34O2
inchikey: ZQPPMHVWECSIRJ-MDZDMXLPSA-N
norman_susdat_id: NS00070410
pubchem_cid: 637517
smiles: CCCCCCCC/C=C/CCCCCCCC(=O)O
inchi:
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+


name: Oleic acid
cas: 112-80-1
chebiid: CHEBI:16196
chemspiderid: 393217
dtxsid: DTXSID1025809
formula: C18H34O2
inchikey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
norman_susdat_id: NS00010823
pubchem_cid: 445639
smiles: CCCCCCCC/C=CCCCCCCCC(=O)O
inchi:
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-


name: Erucamide
cas: 112-84-5
chebiid: CHEBI:142245
chemspiderid: 4517399
dtxsid: DTXSID4026929
formula: C22H43N1O1
inchikey: UAUDZVJPLUQNMU-KTKRTIGZSA-N
norman_susdat_id: NS00010726
pubchem_cid: 5365371
smiles: O=C(N)CCCCCCCCCCCC=C/CCCCCCCC
inchi:
InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-


name: Docosanoic acid
cas: 112-85-6
chebiid: CHEBI:28941
chemspiderid: 7923
dtxsid: DTXSID3026930
formula: C22H44O2
inchikey: UKMSUNONTOPOIO-UHFFFAOYSA-N
norman_susdat_id: NS00005465
pubchem_cid: 8215
smiles: CCCCCCCCCCCCCCCCCCCCCC(O)=O
inchi:
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)


name: (13Z)-Docos-13-enoic acid
cas: 112-86-7
chebiid: CHEBI:28792
chemspiderid: 4444561
dtxsid: DTXSID8026931
formula: C22H42O2
inchikey: DPUOLQHDNGRHBS-KTKRTIGZSA-N
norman_susdat_id: NS00005003
pubchem_cid: 5281116
smiles: CCCCCCCCC=C/CCCCCCCCCCCC(O)=O
inchi:
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-


name: 1-Octadecanamine, N-octadecyl-
cas: 112-99-2
chemspiderid: 60347
dtxsid: DTXSID8059425
formula: C36H75N1
inchikey: HKUFIYBZNQSHQS-UHFFFAOYSA-N
norman_susdat_id: NS00021532
pubchem_cid: 66989
smiles: CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C36H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3


name: SODIUM CETYL SULFATE
cas: 1120-01-0
chebiid: CHEBI:43043
chemspiderid: 13615
formula: C16H34O3S1
inchikey: SSILHZFTFWOUJR-UHFFFAOYSA-N
norman_susdat_id: NS00014052
pubchem_cid: 14253
smiles: [Na+].CCCCCCCCCCCCCCCC[S]([O-])(=O)=O
inchi:
InChI=1S/C16H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1


name: Trimethyloctadecylammonium bromide
cas: 1120-02-1
formula: C21H46N.Br
inchikey: SZEMGTQCPRNXEG-UHFFFAOYSA-M
norman_susdat_id: NS00081375
smiles: [Br-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C
inchi:
InChI=1/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1


name: Sodium octadecyl sulphate
cas: 1120-04-3
formula: C18H38O4S.Na
inchikey: NWZBFJYXRGSRGD-UHFFFAOYSA-M
norman_susdat_id: NS00081376
smiles: [Na+].CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]
inchi:
InChI=1/C18H38O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1


name: Methyl (Z)-docos-13-enoate
cas: 1120-34-9
chebiid: CHEBI:143587
chemspiderid: 4516577
dtxsid: DTXSID0051578
formula: C23H44O2
inchikey: ZYNDJIBBPLNPOW-KHPPLWFESA-N
norman_susdat_id: NS00023598
pubchem_cid: 5364423
smiles: CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC
inchi:
InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-


name: Copper dioleate
cas: 1120-44-1
formula: C18H34O2.1/2Cu
inchikey: SVOAENZIOKPANY-CVBJKYQLSA-L
norman_susdat_id: NS00081320
smiles: [Cu+2].[O-]C(=O)CCCCCCC/C=C\CCCCCCCC.[O-]C(=O)CCCCCCC/C=C\CCCCCCCC
inchi:
InChI=1/2C18H34O2.Cu/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2


name: Iron trioleate
cas: 1120-45-2
formula: C18H34O2.1/3Fe
inchikey: HOIQWTMREPWSJY-GNOQXXQHSA-K
norman_susdat_id: NS00081321
smiles: [Fe+3].[O-]C(=O)CCCCCCC/C=C\CCCCCCCC.[O-]C(=O)CCCCCCC/C=C\CCCCCCCC.[O-]C(=O)CCCCCCC/C=C\CCCCCCCC
inchi:
InChI=1/3C18H34O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3


name: Lead dioleate
cas: 1120-46-3
formula: C18H34O2.1/2Pb
inchikey: OGWDBCXXWRKGJC-CVBJKYQLSA-L
norman_susdat_id: NS00080958
smiles: [Pb+2].[O-]C(=O)CCCCCCC/C=C\CCCCCCCC.[O-]C(=O)CCCCCCC/C=C\CCCCCCCC
inchi:
InChI=1/2C18H34O2.Pb.2H/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);;;/q;;+4;;/p-2/r2C18H34O2.H2Pb/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1H2/q;;+4/p-2


name: 2-thioacetyl MAGE
cas: 112014-15-0
chemspiderid: 8627486
dtxsid: DTXSID10440190
formula: C21H42O3S1
inchikey: SJNRNWWBXZOALQ-OAQYLSRUSA-N
norman_susdat_id: NS00017055
pubchem_cid: 91885987
smiles: CCCCCCCCCCCCCCCCOCC(CO)SC(=O)C
inchi:
InChI=1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3/t21-/m1/s1


name: 5-{[4-(4-Fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol
cas: 112058-89-6
chemspiderid: 23346098
dtxsid: DTXSID40697115
formula: C19H22F1N1O3
inchikey: HEJVUVGUVCOISV-UHFFFAOYSA-N
norman_susdat_id: NS00008979
pubchem_cid: 53416071
smiles: COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O
inchi:
InChI=1S/C19H22FNO3/c1-23-19-7-6-16(10-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3


name: Endoxifen
cas: 112093-28-4
chebiid: CHEBI:80555
dtxsid: DTXSID80149880
formula: C25H27NO2
inchikey: MHJBZVSGOZTKRH-IZHYLOQSSA-N
norman_susdat_id: NS00093647
smiles: CCC(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNC)C=C1)C1=CC=CC=C1
inchi:
InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-


cas: 112105-54-1
dtxsid: DTXSID70920665
formula: C19H35N3O6
inchikey: XKRONJXEXGFBRZ-ZNMIVQPWSA-N
norman_susdat_id: NS00069224
pubchem_cid: 5487313
smiles: CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C
name:
N~1~-{1-[(1-Ethoxy-1-oxopropan-2-yl)imino]-1-hydroxy-4-methylpentan-2-yl}-N~4~-hydroxy-2-(2-methylpropyl)butanediimidic acid

inchi:
InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1


name: Modafinil
cas: 112111-43-0
chebiid: CHEBI:77590
dtxsid: DTXSID90920667
formula: C15H15NO2S
inchikey: YFGHCGITMMYXAQ-LJQANCHMSA-N
norman_susdat_id: NS00098955
pubchem_cid: 9690109
smiles: NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1


name: 1,2-Dibenzoyl-1-tert-butylhydrazine
cas: 112225-87-3
chebiid: CHEBI:38457
chemspiderid: 77850
dtxsid: DTXSID7073800
formula: C18H20N2O2
inchikey: NISLLQUWIJASOV-UHFFFAOYSA-N
norman_susdat_id: NS00001495
pubchem_cid: 86307
smiles: CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
inchi:
InChI=1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)


name: Halofenozide
cas: 112226-61-6
chebiid: CHEBI:38451
chemspiderid: 102925
dtxsid: DTXSID4032619
formula: C18H19Cl1N2O2
inchikey: CNKHSLKYRMDDNQ-UHFFFAOYSA-N
norman_susdat_id: NS00009433
pubchem_cid: 114994
smiles: CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
inchi:
InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)


name: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (ethylamino)(oxo)acetate
cas: 1122460-01-8
chemspiderid: NA
formula: C14H25N1O3
inchikey: VTSKTHILUKZQTB-GRYCIOLGSA-N
norman_susdat_id: NS00005645
pubchem_cid: 25196074
smiles: CCNC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
inchi:
InChI=1S/C14H25NO3/c1-5-15-13(16)14(17)18-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,15,16)/t10-,11+,12-/m1/s1


name: Compound iii(s)
cas: 112270-39-0
dtxsid: DTXSID70149970
formula: C22H30N2O3
inchikey: PZDSRPCFNWOUFP-IBGZPJMESA-N
norman_susdat_id: NS00068544
pubchem_cid: 3082640
smiles: CC[C@H]1COC(c2ccc(OCCCCCCCc3cc(C)no3)cc2)=N1
inchi:
InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1


name: Tetraconazole
cas: 112281-77-3
chebiid: CHEBI:83999
chemspiderid: 72518
dtxsid: DTXSID8034956
formula: C13H11Cl2F4N3O1
inchikey: LQDARGUHUSPFNL-UHFFFAOYSA-N
norman_susdat_id: NS00000709
pubchem_cid: 80277
smiles: FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1
eea_notation: CAS_112281-77-3
inchi:
InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2


name: 5-(6-amino-9h-purin-9-yl)cyclopent-3-ene-1,2-diol
cas: 112318-09-9
dtxsid: DTXSID20920731
formula: C10H11N5O2
inchikey: RQPALADHFYHEHK-CHKWXVPMSA-N
norman_susdat_id: NS00071976
pubchem_cid: 5287610
smiles: Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](O)[C@H]1O
inchi:
InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1


name: 1,1,1,2,2,3,3,4,4,5,5-Undecafluorononadecane
cas: 112344-48-6
dtxsid: DTXSID50764185
formula: C19H29F11
inchikey: HIOALUHIGOQIHI-UHFFFAOYSA-N
norman_susdat_id: NS00110582
smiles: CCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C19H29F11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20,21)16(22,23)17(24,25)18(26,27)19(28,29)30/h2-14H2,1H3


name: Dalfopristin
cas: 112362-50-2
chemspiderid: 4940480
dtxsid: DTXSID10869549
formula: C34H50N4O9S1
inchikey: SUYRLXYYZQTJHF-FUODUHIRSA-N
norman_susdat_id: NS00008867
pubchem_cid: 21943991
inchi:
InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9-,12-11-,23-18-/t24-,25-,28-,31?,32-/m1/s1

smiles:
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)C=C/C(=O)NCC=C/C(/C)=C[C@@H](O)CC(=O)Cc1nc(co1)C2=O


name: 5-[(5-fluoro-3-methyl-1h-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
cas: 1123741-50-3
formula: C16H9FN4O
inchikey: JYAHFMKZJRVTDT-UHFFFAOYSA-N
norman_susdat_id: NS00072475
pubchem_cid: 25218427
smiles: Cc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12
inchi:
InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)


name: Danofloxacin
cas: 112398-08-0
chemspiderid: 10696636
dtxsid: DTXSID0046432
formula: C19H20F1N3O3
inchikey: QMLVECGLEOSESV-UHFFFAOYSA-N
norman_susdat_id: NS00000691
pubchem_cid: 14650736
smiles: CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F
inchi:
InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)


name: Trichlorophenylstannane
cas: 1124-19-2
dtxsid: DTXSID2074455
formula: C6H5Cl3Sn
inchikey: UBOGEXSQACVGEC-UHFFFAOYSA-K
norman_susdat_id: NS00044544
pubchem_cid: NA
smiles: Cl[Sn](Cl)(Cl)C=1C=CC=CC1
inchi:
InChI=1/C6H5.3ClH.Sn/c1-2-4-6-5-3-1;;;;/h1-5H;3*1H;/q;;;;+3/p-3/rC6H5Cl3Sn/c7-10(8,9)6-4-2-1-3-5-6/h1-5H


name: Lactuside C
cas: 112408-66-9
chemspiderid: 13893667
formula: C21H28O9
inchikey: ZUNQUEPUGDYLCG-NHDJOBCSSA-N
norman_susdat_id: NS00094061
pubchem_cid: 10283080
smiles:
C[C@H]1[C@@H]2C[C@H](C(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O


name: Tebufenozide
cas: 112410-23-8
chebiid: CHEBI:38452
chemspiderid: 82870
dtxsid: DTXSID4034948
formula: C22H28N2O2
inchikey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
norman_susdat_id: NS00007887
pubchem_cid: 91773
smiles: CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
eea_notation: CAS_112410-23-8
inchi:
InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)


name: Tandospirone
cas: 112457-95-1
chebiid: CHEBI:145673
dtxsid: DTXSID6048836
formula: C21H29N5O2
inchikey: CEIJFEGBUDEYSX-FZDBZEDMSA-N
norman_susdat_id: NS00068624
pubchem_cid: 91273
smiles: O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
inchi:
InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-


name: Yessotoxin
cas: 112514-54-2
chemspiderid: 35013586
dtxsid: DTXSID20880023
formula: C55H82O21S2
inchikey: HCYDZFJGUKMTQB-UHFFFAOYSA-N
norman_susdat_id: NS00002947
pubchem_cid: NA
inchi:
InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)

smiles:
CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)C=CC(=C)CC=C


name: Tacedinaline
cas: 112522-64-2
chebiid: CHEBI:90195
dtxsid: DTXSID60150095
formula: C15H15N3O2
inchikey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
norman_susdat_id: NS00068095
pubchem_cid: 2746
smiles: CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
inchi:
InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)


cas: 112559-91-8
chemspiderid: 97291
dtxsid: DTXSID00920835
formula: C35H38Cl2N8O5
inchikey: ISJVOEOJQLKSJU-UHFFFAOYSA-N
norman_susdat_id: NS00001698
pubchem_cid: 108222
name:
4-(4-{4-[4-({2-(2,4-Dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-(3-hydroxybutan-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one (Hydroxy Itraconazol)e

inchi:
InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3

smiles:
CC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl


name: 5-hepe
cas: 112572-25-5
formula: C20H30O3
inchikey: FTAGQROYQYQRHF-CBVHGRPESA-N
norman_susdat_id: NS00070474
pubchem_cid: 24875302
smiles: CC/C=CC/C=CC/C=CC/C=CC=C[C@H](O)CCCC(=O)O
inchi:
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m0/s1


name: N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide
cas: 1126079-10-4
formula: C15H13Br2NO3
inchikey: HHFKUQZPNITQLU-UHFFFAOYSA-N
norman_susdat_id: NS00072459
pubchem_cid: 25210479
smiles: Cc1cc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc(C)c1O
inchi:
InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)


name: Seratrodast
cas: 112665-43-7
dtxsid: DTXSID4021397
formula: C22H26O4
inchikey: ZBVKEHDGYSLCCC-SFHVURJKSA-N
norman_susdat_id: NS00070435
smiles: CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
inchi:
InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)/t18-/m0/s1


name: 4-Hydroxytrimethoprim
cas: 112678-48-5
chebiid: CHEBI:58969
chemspiderid: 15439086
formula: C14H18N4O4
inchikey: FYJKTYLNKCUCLP-UHFFFAOYSA-N
norman_susdat_id: NS00002045
pubchem_cid: 12577407
smiles: COc1cc(Cc2c(N)[nH]c(N)nc2=O)cc(OC)c1OC
inchi:
InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)


cas: 1126803-62-0
formula: C18H17F3N10O2S
inchikey: KNTGXMNWVXZIMW-UHFFFAOYSA-N
norman_susdat_id: NS00072072
pubchem_cid: 24875313
smiles: Cc1cc(NC(=O)Nc2ncc(CCNc3cc(Nc4ncn[nH]4)ncn3)s2)c(C(F)(F)F)o1
name:
1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-{5-[2-({6-[(1h-1,2,4-triazol-5-yl)amino]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea

inchi:
InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)


name: 1-[1-(1-Benzothiophen-2-yl)cyclohexyl]piperidine
cas: 112726-66-6
chebiid: CHEBI:64145
chemspiderid: 110266
dtxsid: DTXSID0042581
formula: C19H25N1S1
inchikey: RGSVXQJPSWZXOP-UHFFFAOYSA-N
norman_susdat_id: NS00017424
pubchem_cid: 123692
smiles: C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4
inchi:
InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2


name: Zenarestat
cas: 112733-06-9
chemspiderid: 5522
dtxsid: DTXSID0047296
formula: C17H11Br1Cl1F1N2O4
inchikey: SXONDGSPUVNZLO-UHFFFAOYSA-N
norman_susdat_id: NS00015727
pubchem_cid: 5724
smiles: C1=CC2=C(C=C1Cl)N(C(=O)N(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O
inchi:
InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)


name: Hexatetracontafluorodocosane
cas: 1127427-64-8
dtxsid: DTXSID60895499
formula: C22F46
inchikey: WZMYHHQUGKBPNU-UHFFFAOYSA-N
norman_susdat_id: NS00111049
inchi:
InChI=1S/C22F46/c23-1(24,3(27,28)5(31,32)7(35,36)9(39,40)11(43,44)13(47,48)15(51,52)17(55,56)19(59,60)21(63,64)65)2(25,26)4(29,30)6(33,34)8(37,38)10(41,42)12(45,46)14(49,50)16(53,54)18(57,58)20(61,62)22(66,67)68

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: 1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)-1,2-dihydropyridin-2-one
cas: 1127498-03-6
formula: C20H25ClN2O
inchikey: HYOGJHCDLQSAHX-UHFFFAOYSA-N
norman_susdat_id: NS00072850
pubchem_cid: 25195461
smiles: CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
inchi:
InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3


name: Gatifloxacin
cas: 112811-59-3
chebiid: CHEBI:5280
chemspiderid: 5186
dtxsid: DTXSID5045704
formula: C19H22F1N3O4
inchikey: XUBOMFCQGDBHNK-UHFFFAOYSA-N
norman_susdat_id: NS00004983
pubchem_cid: 4872633
smiles: COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
inchi:
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)


name: HU 210
cas: 112830-95-2
chemspiderid: 7997318
dtxsid: DTXSID30150188
formula: C25H38O3
inchikey: SSQJFGMEZBFMNV-UHFFFAOYSA-N
norman_susdat_id: NS00017266
pubchem_cid: 9821569
smiles: CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)CO)(C)C)O
inchi:
InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1


name: 16-Fluoroandrost-5-en-17-one
cas: 112859-71-9
dtxsid: DTXSID90920920
formula: C19H27FO
inchikey: VHZXNQKVFDBFIK-NBBHSKLNSA-N
norman_susdat_id: NS00069176
pubchem_cid: 133967
smiles: C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](F)C2=O
inchi:
InChI=1S/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1


name: (S)-N-Fmoc-2-napthylalanine
cas: 112883-43-9
chemspiderid: 2016204
formula: C28H23N1O4
inchikey: JYUTZJVERLGMQZ-SANMLTNESA-N
norman_susdat_id: NS00015740
pubchem_cid: 2734452
smiles: C1=CC=C2C=C(C=CC2=C1)CC(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
inchi:
InChI=1S/C28H23NO4/c30-27(31)26(16-18-13-14-19-7-1-2-8-20(19)15-18)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m0/s1


name: Mosapride
cas: 112885-41-3
chebiid: CHEBI:167206
dtxsid: DTXSID2048408
formula: C21H25ClFN3O3
inchikey: YPELFRMCRYSPKZ-INIZCTEOSA-N
norman_susdat_id: NS00071643
smiles: CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(F)cc2)CCO1
inchi:
InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)/t16-/m0/s1


name: Raltitrexed
cas: 112887-68-0
chebiid: CHEBI:5847
dtxsid: DTXSID0046482
formula: C21H22N4O6S
inchikey: IVTVGDXNLFLDRM-HNNXBMFYSA-N
norman_susdat_id: NS00069368
smiles: Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
inchi:
InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1


name: 9-{5-O-[(2-Amino-1-hydroxypropylidene)sulfamoyl]pentofuranosyl}-9H-purin-6-amine
cas: 112921-04-7
dtxsid: DTXSID60920952
formula: C13H19N7O7S
inchikey: CWWYMWDIYBJVLP-YTMOPEAISA-N
norman_susdat_id: NS00071735
pubchem_cid: 196672
smiles: C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
inchi:
InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1


name: Goniodomin A
cas: 112923-40-7
dtxsid: DTXSID80880089
formula: C43H60O12
inchikey: UBLDAHNUOSMNHW-QKVMJORQSA-N
norman_susdat_id: NS00075611
inchi:
InChI=1/C43H60O12/c1-22-18-19-49-43(48,28(22)7)36-13-8-10-29(44)37(46)27(6)31-16-17-34(50-31)32-11-9-12-33(51-32)35-15-14-25(4)42(54-35)21-24(3)26(5)39(55-42)40-30(45)20-23(2)38(53-40)41(47)52-36/h8-9,11,13,22,24,28-40,44-46,48H,2,4-6,10,12,14-21H2,1,3,7H3/b13-8-/t22-,24+,28+,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,42-,43+/s2

smiles:
[H][C@@]12CC[C@]([H])(O1)[C@]1([H])O[C@@]([H])(CC=C1)[C@]1([H])CCC(=C)[C@@]3(C[C@@H](C)C(=C)[C@@]([H])(O3)[C@@]3([H])O[C@]([H])(C(=C)C[C@@H]3O)C(=O)O[C@@H](C=C/C[C@@H](O)[C@H](O)C2=C)[C@]2(O)OCC[C@H](C)[C@H]2C)O1


name: Dexanabinol
cas: 112924-45-5
dtxsid: DTXSID40150235
formula: C25H38O3
inchikey: SSQJFGMEZBFMNV-PMACEKPBSA-N
norman_susdat_id: NS00069217
pubchem_cid: 107778
smiles: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
inchi:
InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1


name: Calcipotriene
cas: 112965-21-6
chemspiderid: 4940800
dtxsid: DTXSID0046648
formula: C27H40O3
inchikey: LWQQLNNNIPYSNX-OUSHRDKSSA-N
norman_susdat_id: NS00001835
pubchem_cid: 6436131
smiles: C[C@H](C=C[C@@H](O)C1CC1)[C@H]1CCC2C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)C1=C
inchi:
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24?,25-,26+,27-/m1/s1


name: 1-ethyl-4-(2-morpholinoethyl)-3,3-diphenylpyrrolidin-2-one monohydrochloride
cas: 113-07-5
chebiid: CHEBI:59837
formula: C24H30N2O2.ClH
inchikey: MBGXILHMHYLZJT-UHFFFAOYSA-N
norman_susdat_id: NS00079396
smiles: Cl.CCN1CC(CCN2CCOCC2)C(C1=O)(c3ccccc3)c4ccccc4
inchi:
InChI=1/C24H30N2O2.ClH/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22H,2,13-19H2,1H3;1H


name: Ergotamine
cas: 113-15-5
chemspiderid: 7930
dtxsid: DTXSID9043774
formula: C33H35N5O5
inchikey: XCGSFFUVFURLIX-UHFFFAOYSA-N
norman_susdat_id: NS00002283
pubchem_cid: 3251
smiles: CN1CC(C=C2C1Cc1c[nH]c3cccc2c13)C(=O)NC1(C)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O
inchi:
InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)


name: Estradiol dipropionate
cas: 113-38-2
chebiid: CHEBI:31560
chemspiderid: 7932
dtxsid: DTXSID8023000
formula: C24H32O4
inchikey: JQIYNMYZKRGDFK-RUFWAXPRSA-N
norman_susdat_id: NS00023682
pubchem_cid: 8225
smiles: CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(OC(=O)CC)c4)[C@H]3CC[C@]12C
inchi:
InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1


name: Methergine
cas: 113-42-8
chebiid: CHEBI:92607
chemspiderid: 7933
dtxsid: DTXSID1023283
formula: C20H25N3O2
inchikey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
norman_susdat_id: NS00023683
pubchem_cid: 8226
smiles: OC(=O)/C=CC(=O)O.CC[C@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1
inchi:
InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18+/m0/s1


name: Methylphenidate
cas: 113-45-1
chebiid: CHEBI:84276
chemspiderid: 4015
dtxsid: DTXSID5023299
formula: C14H19N1O2
inchikey: DUGOZIWVEXMGBE-UHFFFAOYSA-N
norman_susdat_id: NS00010412
pubchem_cid: 4158
smiles: COC(=O)C(C1CCCCN1)C2=CC=CC=C2
inchi:
InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3


name: Octylbicycloheptenedicarboximide
cas: 113-48-4
chebiid: CHEBI:81966
chemspiderid: 7934
dtxsid: DTXSID6032562
formula: C17H25N1O2
inchikey: WLLGXSLBOPFWQV-UHFFFAOYSA-N
norman_susdat_id: NS00006960
pubchem_cid: 8227
smiles: CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O
inchi:
InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3


name: Imipramine hydrochloride
cas: 113-52-0
chebiid: CHEBI:5882
formula: C19H24N2.ClH
inchikey: XZZXIYZZBJDEEP-UHFFFAOYSA-N
norman_susdat_id: NS00079397
smiles: Cl.CN(C)CCCN1c2ccccc2CCc3ccccc13
inchi:
InChI=1/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H


name: Dothiepin
cas: 113-53-1
chebiid: CHEBI:36803
chemspiderid: 4447605
dtxsid: DTXSID2022961
formula: C19H21N1S1
inchikey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
norman_susdat_id: NS00010407
pubchem_cid: 5284550
smiles: CN(C)CC/C=C/1C2=CC=CC=C2CSC3=CC=CC=C31
inchi:
InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+


name: Chlorprothixene
cas: 113-59-7
chebiid: CHEBI:50931
chemspiderid: 580848
dtxsid: DTXSID4022810
formula: C18H18Cl1N1S1
inchikey: WSPOMRSOLSGNFJ-AUWJEWJLSA-N
norman_susdat_id: NS00010434
pubchem_cid: 667467
smiles: CN(C)CC/C=C1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
inchi:
InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-


cas: 113-69-9
dtxsid: DTXSID70920968
formula: C22H34N2O5
inchikey: GMSVDEQQXLBNOF-UHFFFAOYSA-N
norman_susdat_id: NS00041441
pubchem_cid: NA
smiles: Cl.O=C(OC1CC2C=3C(OC)=CC(OC)=CC3CCN2(CC)(CC)CC1C(=O)N)C
name:
3-carbamoyl-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,11-dimethoxy-2H-benzo[a]quinolizin-2-yl acetate hydrochloride

inchi:
InChI=1/C22H34N2O5.ClH/c1-6-24(7-2)9-8-15-10-16(27-4)11-20(28-5)21(15)18(24)12-19(29-14(3)25)17(13-24)22(23)26;/h10-11,17-19H,6-9,12-13H2,1-5H3,(H2,23,26);1H


name: Gramicidin S
cas: 113-73-5
chebiid: CHEBI:5530
chemspiderid: 66085
dtxsid: DTXSID6046008
formula: C60H92N12O10
inchikey: IUAYMJGZBVDSGL-XNNAEKOYSA-N
norman_susdat_id: NS00011540
pubchem_cid: 73357
inchi:
InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1

smiles:
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)Cc4ccccc4)CC(C)C)CCCN)C(C)C)Cc5ccccc5


name: Demoxytocin
cas: 113-78-0
chebiid: CHEBI:135900
formula: C43H65N11O12S2
inchikey: GTYWGUNQAMYZPF-QPLNMOKZSA-N
norman_susdat_id: NS00041432
pubchem_cid: 449224
inchi:
InChI=1/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)

smiles:
O=C(N)CNC(=O)C(NC(=O)C1N(C(=O)C2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCSSC2)CC3=CC=C(O)C=C3)C(C)CC)CCC(=O)N)CC(=O)N)CCC1)CC(C)C


name: Argipressin
cas: 113-79-1
chebiid: CHEBI:34543
chemspiderid: 559126
dtxsid: DTXSID0048349
formula: C46H65N15O12S2
inchikey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
norman_susdat_id: NS00023698
pubchem_cid: 644077
inchi:
InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28+,29-,30-,31-,32-,33+,34-/m1/s1

smiles:
NC1CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N


name: Chlorphenamine hydrogen maleate
cas: 113-92-8
formula: C16H19ClN2.C4H4O4
inchikey: DBAKFASWICGISY-UHFFFAOYSA-N
norman_susdat_id: NS00079398
smiles: OC(=O)C=CC(O)=O.Clc1ccc(cc1)C(CCN(C)C)c2ccccn2
inchi:
InChI=1/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)


name: Flucycloxuron
cas: 113036-88-7
chebiid: CHEBI:39376
chemspiderid: 5020876
formula: C25H20Cl1F2N3O3
inchikey: PCKNFPQPGUWFHO-UQRQXUALSA-N
norman_susdat_id: NS00003282
pubchem_cid: 6537963
smiles: Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(/C2CC2)c2ccc(Cl)cc2)cc1
inchi:
InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+


name: Enalkiren
cas: 113082-98-7
chebiid: CHEBI:4787
dtxsid: DTXSID10150282
formula: C35H56N6O6
inchikey: KQXVERRYBYGQJZ-WRPDIKACSA-N
norman_susdat_id: NS00069578
pubchem_cid: 60594
inchi:
InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1

smiles:
COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1


cas: 113089-67-1
dtxsid: DTXSID80882967
norman_susdat_id: NS00111685
name:
Thiols, C4-20, .gamma.-.omega.-perfluoro, reaction products with methylated formaldehyde1,3,5-triazine-2,4,6-triamine polymer


name: Cyclanilide
cas: 113136-77-9
chebiid: CHEBI:148439
chemspiderid: 9272872
dtxsid: DTXSID5032600
formula: C11H9Cl2N1O3
inchikey: GLWWLNJJJCTFMZ-UHFFFAOYSA-N
norman_susdat_id: NS00006949
pubchem_cid: 11097730
smiles: OC(=O)C1(CC1)C(=O)Nc1ccc(Cl)cc1Cl
inchi:
InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)


name: Physalin L
cas: 113146-74-0
chebiid: CHEBI:166758
chemspiderid: 71307570
formula: C28H32O10
inchikey: CUSXWWXXAPEFHY-JCKMOMEFSA-N
norman_susdat_id: NS00093775
pubchem_cid: 30783496
smiles:
C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@H]3C(=O)[C@]4([C@H]5[C@H](CC[C@@]6([C@]3([C@]2(OC6=O)C)O4)O)[C@]7(C(=O)CC=CC7=C[C@H]5O)C)O)C


cas: 113150-11-1
dtxsid: DTXSID40882746
norman_susdat_id: NS00110299
name:
2-Propeonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl-, polymer with 2-methyl-2[( 1oxo2propenyl)amino]-1-propanesulfonic acid and 2,2,2-trifluoroethyl-2-propenoate


name: Fenoxaprop-P
cas: 113158-40-0
chemspiderid: 10123601
dtxsid: DTXSID2057940
formula: C16H12ClNO5
inchikey: MPPOHAUSNPTFAJ-SECBINFHSA-N
norman_susdat_id: NS00098481
pubchem_cid: 11949285
smiles: C[C@H](C(=O)O)Oc1ccc(cc1)Oc2nc3ccc(cc3o2)Cl
inchi:
InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)/t9-/m1/s1


name: Niguldipine
cas: 113165-32-5
chebiid: CHEBI:103931
dtxsid: DTXSID60274008
formula: C36H39N3O6
inchikey: SVJMLYUFVDMUHP-XIFFEERXSA-N
norman_susdat_id: NS00073175
pubchem_cid: 60602
smiles: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
inchi:
InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m0/s1


name: 5-amino-N-(2,6-dichloro-3-methylphenyl)-1H-1,2,4-triazole-3-sulfonamide
cas: 113171-13-4
chemspiderid: 9898341
formula: C9H9Cl2N5O2S1
inchikey: JSWPGCUMLYJXKD-UHFFFAOYSA-N
norman_susdat_id: NS00002882
pubchem_cid: 11723625
smiles: Cc1ccc(Cl)c(NS(=O)(=O)c2nc(N)n[nH]2)c1Cl
inchi:
InChI=1S/C9H9Cl2N5O2S/c1-4-2-3-5(10)7(6(4)11)16-19(17,18)9-13-8(12)14-15-9/h2-3,16H,1H3,(H3,12,13,14,15)


name: 2-Chloro-4-methoxyphenyl nonafluorobutane-1-sulfonate
cas: 1131890-97-5
dtxsid: DTXSID80896180
formula: C11H6ClF9O4S
inchikey: NPAMPMCSCRUCAB-UHFFFAOYSA-N
norman_susdat_id: NS00111795
smiles: COc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
inchi:
InChI=1S/C11H6ClF9O4S/c1-24-5-2-3-7(6(12)4-5)25-26(22,23)11(20,21)9(15,16)8(13,14)10(17,18)19/h2-4H,1H3


name: N-Acetyl-leucyl-phenylalanyl trifluoromethyl ketone
cas: 113215-69-3
dtxsid: DTXSID30150325
formula: C18H23F3N2O3
inchikey: MZNXJCZDQRNGRC-GJZGRUSLSA-N
norman_susdat_id: NS00070213
pubchem_cid: 3082654
smiles: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
inchi:
InChI=1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1


name: N-[5-(5-Fluoro-6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl]acetamide
cas: 1132610-45-7
dtxsid: DTXSID30648833
formula: C19H15FN6O
inchikey: TYPILNNEZPSNTI-UHFFFAOYSA-N
norman_susdat_id: NS00072432
pubchem_cid: 25138294
smiles: CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
inchi:
InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)


name: bis((Perfluorobutyl)ethyl) carbonate
cas: 1132677-78-1
dtxsid: DTXSID80897511
formula: C13H8F18O3
inchikey: UBGPASCOGXQXLD-UHFFFAOYSA-N
norman_susdat_id: NS00111868
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C13H8F18O3/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-3-33-5(32)34-4-2-7(16,17)9(20,21)11(24,25)13(29,30)31/h1-4H2


name: Quizartinib
cas: 1132827-21-4
chebiid: CHEBI:90217
dtxsid: DTXSID70241746
formula: C29H32N6O4S
inchikey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
norman_susdat_id: NS00072561
pubchem_cid: 24889392
smiles: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
inchi:
InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)


name: {4-Amino-1-[(4-chlorophenyl)methyl]-2-methyl-5-phenyl-1H-pyrrol-3-yl}(phenyl)methanone
cas: 1132922-57-6
chemspiderid: 24716929
dtxsid: DTXSID80649012
formula: C25H21Cl1N2O1
inchikey: KGXYGMKEFDUWNB-UHFFFAOYSA-N
norman_susdat_id: NS00017689
pubchem_cid: 25195055
smiles: CC1=C(C(=C(N1CC2=CC=C(C=C2)Cl)C3=CC=CC=C3)N)C(=O)C4=CC=CC=C4
inchi:
InChI=1S/C25H21ClN2O/c1-17-22(25(29)20-10-6-3-7-11-20)23(27)24(19-8-4-2-5-9-19)28(17)16-18-12-14-21(26)15-13-18/h2-15H,16,27H2,1H3


cas: 1132935-63-7
chebiid: CHEBI:85182
chemspiderid: 29776744
formula: C26H27N3O5S1
inchikey: NBRBXGKOEOGLOI-UHFFFAOYSA-N
norman_susdat_id: NS00003784
pubchem_cid: 56640146
smiles: COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc(NS(C)(=O)=O)ccc2c1
name:
N-{6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide

inchi:
InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)


name: 1-(3-tert-Butyl-5-iodo-4-methoxyphenyl)pyrimidine-2,4(1H,3H)-dione
cas: 1132940-53-4
chemspiderid: 26232053
dtxsid: DTXSID40726898
formula: C15H17I1N2O3
inchikey: RFAABRLZVLYULW-UHFFFAOYSA-N
norman_susdat_id: NS00009610
pubchem_cid: 57493877
smiles: COc1c(I)cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O
inchi:
InChI=1S/C15H17IN2O3/c1-15(2,3)10-7-9(8-11(16)13(10)21-4)18-6-5-12(19)17-14(18)20/h5-8H,1-4H3,(H,17,19,20)


name: Cefozopran
cas: 113359-04-9
dtxsid: DTXSID50861224
formula: C19H18N9O5S2
inchikey: QDUIJCOKQCCXQY-WHJQOFBOSA-O
norman_susdat_id: NS00099253
pubchem_cid: 5491955
smiles: CO/N=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
inchi:
InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/p+1/b24-11-/t12-,17-/m1/s1


name: Semduramicin
cas: 113378-31-7
chemspiderid: 64433
formula: C45H76O16
inchikey: WINSLRIENGBHSH-ASZYJFLUSA-N
norman_susdat_id: NS00011834
pubchem_cid: 71327
inchi:
InChI=1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+/m0/s1

smiles:
C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@@H]6[C@@H]([C@H]([C@@H]([C@](O6)(CC(=O)O)O)C)O)OC)C)O)C)C)O[C@H]7CC[C@@H]([C@H](O7)C)OC)(C)O)C


name: 3-Fluoro-4-{(E)-[4'-(heptafluoropropyl)[1,1'-biphenyl]-4-yl]diazenyl}phenol
cas: 113448-90-1
dtxsid: DTXSID30896731
formula: C21H12F8N2O
inchikey: BGKKRNFDWGTOGR-NVQSTNCTSA-N
norman_susdat_id: NS00110139
smiles: Oc1ccc(N=Nc2ccc(cc2)-c2ccc(cc2)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1
inchi:
InChI=1S/C21H12F8N2O/c22-17-11-16(32)9-10-18(17)31-30-15-7-3-13(4-8-15)12-1-5-14(6-2-12)19(23,24)20(25,26)21(27,28)29/h1-11,32H/b31-30+


cas: 113479-65-5
inchikey: GBEPMLYZCPHOBB-UHFFFAOYSA-N
norman_susdat_id: NS00077283
smiles: OC(=O)C1=CCSC2CCN21
name:
4-methoxybenzyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride (1:1)


name: Tetrahydrobisdemethoxydiferuloylmethane
cas: 113482-94-3
chemspiderid: 7972558
dtxsid: DTXSID60150419
formula: C19H20O4
inchikey: KTRRXJQAOOYSDA-UHFFFAOYSA-N
norman_susdat_id: NS00023687
pubchem_cid: 9796792
smiles: Oc1ccc(CCC(=O)CC(=O)CCc2ccc(O)cc2)cc1
inchi:
InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,20-21H,5-6,11-13H2


name: Stannane, dichlorodiphenyl-
cas: 1135-99-5
dtxsid: DTXSID7074458
formula: C12H10Cl2Sn
inchikey: ISXUHJXWYNONDI-UHFFFAOYSA-L
norman_susdat_id: NS00045349
pubchem_cid: NA
smiles: Cl[Sn](Cl)(C=1C=CC=CC1)C=2C=CC=CC2
inchi:
InChI=1/2C6H5.2ClH.Sn/c2*1-2-4-6-5-3-1;;;/h2*1-5H;2*1H;/q;;;;+2/p-2/rC12H10Cl2Sn/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H


name: Moxidectin
cas: 113507-06-5
chemspiderid: 32701136
dtxsid: DTXSID5037577
formula: C37H53N1O8
inchikey: YZBLFMPOMVTDJY-CBYMMZEQSA-N
norman_susdat_id: NS00000170
pubchem_cid: 16760141
inchi:
InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31-/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1

smiles:
C[C@@H]1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C


name: 3-[2-(Diethylamino)ethyl]-1H-indol-4-yl acetate
cas: 1135424-15-5
chemspiderid: 21106239
dtxsid: DTXSID60647359
formula: C16H22N2O2
inchikey: WYEVVQJLTXBMPM-UHFFFAOYSA-N
norman_susdat_id: NS00017917
pubchem_cid: 24801867
smiles: CCN(CC)CCC1=CNC2=C1C(=CC=C2)OC(=O)C
inchi:
InChI=1S/C16H22N2O2/c1-4-18(5-2)10-9-13-11-17-14-7-6-8-15(16(13)14)20-12(3)19/h6-8,11,17H,4-5,9-10H2,1-3H3


name: Baohuoside I
cas: 113558-15-9
chebiid: CHEBI:82619
chemspiderid: 4590001
dtxsid: DTXSID40150457
formula: C27H30O10
inchikey: NGMYNFJANBHLKA-LVKFHIPRSA-N
norman_susdat_id: NS00014948
pubchem_cid: 5488822
smiles: COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
inchi:
InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1


name: 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazine
cas: 113584-32-0
dtxsid: DTXSID90896176
formula: C12H9F17N2O2S
inchikey: SJOOJYBVDNVFLP-UHFFFAOYSA-N
norman_susdat_id: NS00112147
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1
inchi:
InChI=1S/C12H9F17N2O2S/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)34(32,33)31-3-1-30-2-4-31/h30H,1-4H2


cas: 113584-34-2
dtxsid: DTXSID10896259
formula: C15H13F17N2O3S
inchikey: YZKLWOAXLICVPM-UHFFFAOYSA-N
norman_susdat_id: NS00109404
smiles: CCC(=O)N1CCN(CC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
name:
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]propan-1-one

inchi:
InChI=1S/C15H13F17N2O3S/c1-2-7(35)33-3-5-34(6-4-33)38(36,37)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h2-6H2,1H3


name: 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]hexan-1-one
cas: 113584-36-4
dtxsid: DTXSID80896266
formula: C18H19F17N2O3S
inchikey: OWZFIVLIZBBEEO-UHFFFAOYSA-N
norman_susdat_id: NS00111804
smiles: CCCCCC(=O)N1CCN(CC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C18H19F17N2O3S/c1-2-3-4-5-10(38)36-6-8-37(9-7-36)41(39,40)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-9H2,1H3


name: 4-[(Perfluorooctyl)sulfonyl]-1,1-dioctylpiperazinium iodide
cas: 113584-52-4
dtxsid: DTXSID30897485
formula: C28H42F17IN2O2S
inchikey: PRKKHZFYICCLEW-UHFFFAOYSA-M
norman_susdat_id: NS00110154
inchi:
InChI=1S/C28H42F17N2O2S.HI/c1-3-5-7-9-11-13-17-47(18-14-12-10-8-6-4-2)19-15-46(16-20-47)50(48,49)28(44,45)26(39,40)24(35,36)22(31,32)21(29,30)23(33,34)25(37,38)27(41,42)43;/h3-20H2,1-2H3;1H/q+1;/p-1

smiles:
[I-].CCCCCCCC[N+]1(CCCCCCCC)CCN(CC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Beflubutamid
cas: 113614-08-7
chebiid: CHEBI:138203
chemspiderid: 4953638
dtxsid: DTXSID7057941
formula: C18H17F4N1O2
inchikey: FFQPZWRNXKPNPX-UHFFFAOYSA-N
norman_susdat_id: NS00007100
pubchem_cid: 6451159
smiles: CCC(Oc1ccc(F)c(c1)C(F)(F)F)C(=O)NCc1ccccc1
inchi:
InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24)


name: Orbifloxacin
cas: 113617-63-3
chemspiderid: 54631
dtxsid: DTXSID7046201
formula: C19H20F3N3O3
inchikey: QIPQASLPWJVQMH-DTORHVGOSA-N
norman_susdat_id: NS00011863
pubchem_cid: 60605
smiles: C[C@@H]1CN(C[C@@H](N1)C)c2c(c3c(c(=O)c(cn3C4CC4)C(=O)O)c(c2F)F)F
inchi:
InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+


cas: 113656-32-9
dtxsid: DTXSID40883051
norman_susdat_id: NS00110324
name:
Octadecanoic acid, esters, ethenyl ester, polymer with .alpha.-ethenyl-.omega.-fluoropoly(difluoromethylene)


name: 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoropentadecane
cas: 113659-13-5
dtxsid: DTXSID40765262
formula: C15H19F13
inchikey: QWZCZTUZNTVRGH-UHFFFAOYSA-N
norman_susdat_id: NS00110245
smiles: CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C15H19F13/c1-2-3-4-5-6-7-8-9-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h2-9H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorotetracosane
cas: 113659-16-8
dtxsid: DTXSID40895371
formula: C24H31F19
inchikey: STDVZKPRYDVFNA-UHFFFAOYSA-N
norman_susdat_id: NS00110361
smiles: CCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C24H31F19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)43/h2-15H2,1H3


name: Tenatoprazole
cas: 113712-98-4
chemspiderid: 552196
dtxsid: DTXSID1046687
formula: C16H18N4O3S1
inchikey: ZBFDAUIVDSSISP-UHFFFAOYNA-N
norman_susdat_id: NS00023695
pubchem_cid: NA
smiles: COc1nc2c(cc1)nc([nH]2)S(=O)Cc1ncc(C)c(OC)c1C
inchi:
InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)/t24-/m0/s1


name: CP-114271
cas: 113734-18-2
chemspiderid: 13298558
dtxsid: DTXSID2047274
formula: C17H19F3N2O4S1
inchikey: YVIXXPCJZAUQHJ-UHFFFAOYSA-N
norman_susdat_id: NS00015719
pubchem_cid: 18551400
smiles: CC(CC1=CC=C(C=C1)OCC(=O)O)NCC(C2=CSC(=N2)C(F)(F)F)O
inchi:
InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)


name: Methyl 5-cyano-α-((perfluoropropyl)ethyl)sulfinyl-α,β-dimethyl-3-thiophenepropanoate
cas: 1137678-56-8
dtxsid: DTXSID60897478
formula: C16H16F7NO3S2
inchikey: RQKLFAUYYSRELR-UHFFFAOYSA-N
norman_susdat_id: NS00111175
smiles: COC(=O)C(C)(C(C)C1=CSC(=C1)C#N)S(=O)CCC(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C16H16F7NO3S2/c1-9(10-6-11(7-24)28-8-10)13(2,12(25)27-3)29(26)5-4-14(17,18)15(19,20)16(21,22)23/h6,8-9H,4-5H2,1-3H3


name: Olopatadine
cas: 113806-05-6
chemspiderid: 4447647
dtxsid: DTXSID3023390
formula: C21H23N1O3
inchikey: JBIMVDZLSHOPLA-LSCVHKIXSA-N
norman_susdat_id: NS00000615
pubchem_cid: 5281071
smiles: CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O
inchi:
InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-


name: 2-[(Hydroxyacetyl)(2-methoxyethyl)amino]-3-methylbenzoic acid
cas: 1138220-18-4
chemspiderid: 35804512
dtxsid: DTXSID90746804
formula: C13H17N1O5
inchikey: UJKHCLQXFACPDB-UHFFFAOYSA-N
norman_susdat_id: NS00007902
pubchem_cid: 71312438
smiles: COCCN(C(=O)CO)c1c(C)cccc1C(O)=O
inchi:
InChI=1S/C13H17NO5/c1-9-4-3-5-10(13(17)18)12(9)14(6-7-19-2)11(16)8-15/h3-5,15H,6-8H2,1-2H3,(H,17,18)


name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate
cas: 113823-56-6
dtxsid: DTXSID90896095
formula: C17H11F17O3S
inchikey: WGCSEECKLMOBLT-UHFFFAOYSA-N
norman_susdat_id: NS00112139
smiles: Cc1ccc(cc1)S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C17H11F17O3S/c1-8-2-4-9(5-3-8)38(35,36)37-7-6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-5H,6-7H2,1H3


name: Cidofovir
cas: 113852-37-2
chemspiderid: 409759
dtxsid: DTXSID3043734
formula: C8H14N3O6P1
inchikey: VWFCHDSQECPREK-UHFFFAOYSA-N
norman_susdat_id: NS00009485
pubchem_cid: 466146
smiles: Nc1ccn(CC(CO)OCP(O)(O)=O)c(=O)n1
inchi:
InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)


name: Pmedap
cas: 113852-41-8
dtxsid: DTXSID50150589
formula: C8H13N6O4P
inchikey: XHXFQGAZAVKMFF-UHFFFAOYSA-N
norman_susdat_id: NS00071776
pubchem_cid: 64988
smiles: Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
inchi:
InChI=1S/C8H13N6O4P/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H4,9,10,12,13)


name: Talotrexin
cas: 113857-87-7
dtxsid: DTXSID20921223
formula: C27H27N9O6
inchikey: NYQPLPNEESYGNO-IBGZPJMESA-N
norman_susdat_id: NS00069242
pubchem_cid: 130731
smiles: Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
inchi:
InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1


name: Karlotoxin-2
cas: 1138665-35-6
dtxsid: DTXSID70880114
formula: C67H121ClO24
inchikey: KXZUDPZWHWYFBO-UREYIDQPSA-N
norman_susdat_id: NS00075608
inchi:
InChI=1S/C67H121ClO24/c1-39(21-17-29-47(74)59(84)57(82)40(2)30-32-49(76)56(81)42(4)35-45(72)26-19-24-43(70)22-18-23-44(71)25-20-27-46(73)38-69)55(80)51(78)36-54-63(88)64(89)65(90)66(91-54)50(77)33-31-41(3)58(83)62(87)53-37-52(79)61(86)67(92-53)60(85)48(75)28-15-13-11-9-7-5-6-8-10-12-14-16-34-68/h12,14-16,20,25,28,34,39-40,42-67,69-90H,3,5-11,13,17-19,21-24,26-27,29-33,35-38H2,1-2,4H3/b14-12+,25-20+,28-15+,34-16+/t39-,40+,42-,43+,44-,45+,46-,47-,48+,49-,50+,51-,52+,53+,54-,55-,56-,57-,58+,59+,60-,61+,62-,63-,64-,65+,66-,67-/m1/s1

smiles:
[H][C@]1(C[C@@H](O)[C@H](O)[C@H](C)CCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](C)CC[C@@H](O)[C@H](O)[C@H](C)C[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)C=CC[C@@H](O)CO)O[C@]([H])([C@@H](O)CCC(=C)[C@H](O)[C@H](O)[C@]2([H])C[C@H](O)[C@H](O)[C@]([H])(O2)[C@H](O)[C@@H](O)C=CCCCCCCCCC=CC=CCl)[C@@H](O)[C@H](O)[C@@H]1O


cas: 113889-23-9
formula: C14H20O2
norman_susdat_id: NS00106352
name:
Reaction mass of 3a, 4, 5, 6, 7, 7a-hexahydro-1H-4, 7-methanoinden-5-yl butyrate and 3a, 4, 5, 6, 7, 7a-hexahydro-1H-4, 7-methanoinden-6-yl butyrate


cas: 113930-69-1
norman_susdat_id: NS00113372
name:
4,4-Isopropylidenediphenol, oligomeric reaction products with 1-chloro-2,3-epoxypropane, reaction products with m-phenylenebis(methylamine)


name: N-(2-Carboxyethyl)-N,N-dimethyl-3-[(perfluoro-1-oxodecyl)amino]propanaminium
cas: 113933-98-5
dtxsid: DTXSID60893319
formula: C18H17F19N2O3
inchikey: MYTOORQJRVEUKE-UHFFFAOYSA-N
norman_susdat_id: NS00111009
smiles: C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC([O-])=O
inchi:
InChI=1S/C18H17F19N2O3/c1-39(2,7-4-8(40)41)6-3-5-38-9(42)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h3-7H2,1-2H3,(H-,38,40,41,42)


name: Bisindolylmaleimide V
cas: 113963-68-1
chemspiderid: 2307
dtxsid: DTXSID50150620
formula: C21H15N3O2
inchikey: SWAWYMIKGOHZMR-UHFFFAOYSA-N
norman_susdat_id: NS00023703
pubchem_cid: 2400
smiles: CN1C(=O)C(=C(C1=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
inchi:
InChI=1S/C21H15N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,22-23H,1H3


name: (9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctadec-9-ene
cas: 113999-61-4
dtxsid: DTXSID80896680
formula: C18H19F17
inchikey: YDKKPMDGMXMFMV-MDZDMXLPSA-N
norman_susdat_id: NS00111844
smiles: CCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C18H19F17/c1-2-3-4-5-6-7-8-9-10-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h9-10H,2-8H2,1H3/b10-9+


name: Erythromycin
cas: 114-07-8
chebiid: CHEBI:42355
chemspiderid: 12041
dtxsid: DTXSID4022991
formula: C37H67N1O13
inchikey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
norman_susdat_id: NS00000203
pubchem_cid: 12560
eea_notation: CAS_114-07-8
inchi:
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

smiles:
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O


name: Biliverdin
cas: 114-25-0
chebiid: CHEBI:17033
dtxsid: DTXSID70883307
formula: C33H34N4O6
inchikey: QBUVFDKTZJNUPP-BBROENKCSA-N
norman_susdat_id: NS00041263
pubchem_cid: NA
smiles: O=C(O)CCC=1C(N=C(C=C2NC(=O)C(C=C)=C2C)C1C)=CC=3NC(C=C4NC(=O)C(=C4C=C)C)=C(C3CCC(=O)O)C
inchi:
InChI=1/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)


name: Flavaspidic Acid
cas: 114-42-1
chemspiderid: 7942
dtxsid: DTXSID90878659
formula: C24H30O8
inchikey: HNAIAJNEQWTLNE-UHFFFAOYSA-N
norman_susdat_id: NS00094857
pubchem_cid: 8237
smiles: CCCC(=O)C1=C(O)C(C)=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C1O
inchi:
InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-29,31-32H,6-10H2,1-5H3


name: Desaspidin BB
cas: 114-43-2
chebiid: CHEBI:135960
chemspiderid: 10295071
dtxsid: DTXSID6074461
formula: C24H30O8
inchikey: GAHOBHHMYUYJDT-UHFFFAOYSA-N
norman_susdat_id: NS00023712
pubchem_cid: NA
smiles: CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(=C2O)C(=O)CCC)c(OC)cc1O
inchi:
InChI=1S/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-30H,6-10H2,1-5H3


name: Scopolamine hydrobromide
cas: 114-49-8
chebiid: CHEBI:61271
dtxsid: DTXSID0032029
formula: C17H22BrNO4
inchikey: WTGQALLALWYDJH-MOUKNHLCSA-N
norman_susdat_id: NS00076152
smiles: Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
inchi:
InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+;/m1./s1


name: Bethanidine sulfate (2:1)
cas: 114-85-2
chebiid: CHEBI:31279
dtxsid: DTXSID7048748
formula: C20H32N6O4S
inchikey: YTIJUXVIZLYQTB-UHFFFAOYSA-N
norman_susdat_id: NS00076399
smiles: OS(O)(=O)=O.CNC(NCC1=CC=CC=C1)=N/C.CNC(NCC1=CC=CC=C1)=N/C
inchi:
InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)


name: N-acetyl-l-arginine
cas: 114005-77-5
chebiid: CHEBI:40521
dtxsid: DTXSID80883338
formula: C8H16N4O3
inchikey: SNEIUMQYRCDYCH-LURJTMIESA-N
norman_susdat_id: NS00068749
pubchem_cid: 1615663
smiles: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
inchi:
InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1


name: Ibandronic acid
cas: 114084-78-5
chemspiderid: 54839
dtxsid: DTXSID5048340
formula: C9H23N1O7P2
inchikey: MPBVHIBUJCELCL-UHFFFAOYSA-N
norman_susdat_id: NS00014340
pubchem_cid: 60852
smiles: CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O
inchi:
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)


cas: 114096-64-9
norman_susdat_id: NS00113598
name:
1,3-Benzenedicarbonyl dichloride, polymer with 1,4-benzenedicarbonyl dichloride, carbonic dichloride and 4,4-(1-methylethylidene)bis[phenol], bis[4-(1-methyl-1-phenylethyl)phenyl] ester


name: articainic acid
cas: 114176-52-2
chemspiderid: 143764
formula: C12H18N2O3S1
inchikey: LUPKINKNYDFRIB-UHFFFAOYSA-N
norman_susdat_id: NS00040655
pubchem_cid: 163921
smiles: CCCNC(C)C(=O)Nc1c(C)csc1C(O)=O
inchi:
InChI=1S/C12H18N2O3S/c1-4-5-13-8(3)11(15)14-9-7(2)6-18-10(9)12(16)17/h6,8,13H,4-5H2,1-3H3,(H,14,15)(H,16,17)


name: Emixustat
cas: 1141777-14-1
dtxsid: DTXSID50150665
formula: C16H25NO2
inchikey: WJIGGYYSZBWCGC-MRXNPFEDSA-N
norman_susdat_id: NS00072852
pubchem_cid: 25221720
smiles: NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1
inchi:
InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1


name: N-Benzyloxycarbonyl-L-alanine
cas: 1142-20-7
chemspiderid: 5735
dtxsid: DTXSID40150674
formula: C11H13N1O4
inchikey: TYRGLVWXHJRKMT-QMMMGPOBSA-N
norman_susdat_id: NS00023708
pubchem_cid: 736104
smiles: C[C@H](NC(=O)OCc1ccccc1)C(=O)O
inchi:
InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1


name: 5-(2-bromoallyl)-5-(1-methylpropyl)-1H,3H,5H-pyrimidine-2,4,6-trione
cas: 1142-70-7
formula: C11H15BrN2O3
inchikey: FWZMBTIUIQUJFF-UHFFFAOYSA-N
norman_susdat_id: NS00045914
pubchem_cid: 14362
smiles: O=C1NC(=O)C(C(=O)N1)(CC(Br)=C)C(C)CC
inchi:
InChI=1/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)


cas: 114213-69-3
chemspiderid: 14563140
dtxsid: DTXSID20560570
formula: C20H24F1N3O4
inchikey: YDBVQXCJOKMPST-UHFFFAOYSA-N
norman_susdat_id: NS00040632
pubchem_cid: 14457270
smiles: COc1c(N2CCN(C)C(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
name:
1-Cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

inchi:
InChI=1S/C20H24FN3O4/c1-11-9-23(7-6-22(11)2)17-15(21)8-13-16(19(17)28-3)24(12-4-5-12)10-14(18(13)25)20(26)27/h8,10-12H,4-7,9H2,1-3H3,(H,26,27)


cas: 114221-75-9
dtxsid: DTXSID90895604
formula: C30H10F50I2
inchikey: ORKJDGJQRJIXIG-UHFFFAOYSA-N
norman_susdat_id: NS00112105
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Pentacontafluoro-14,17-diiodotriacontane

inchi:
InChI=1/C30H10F50I2/c31-7(32,9(35,36)11(39,40)13(43,44)15(47,48)17(51,52)19(55,56)21(59,60)23(63,64)25(67,68)27(71,72)29(75,76)77)3-5(81)1-2-6(82)4-8(33,34)10(37,38)12(41,42)14(45,46)16(49,50)18(53,54)20(57,58)22(61,62)24(65,66)26(69,70)28(73,74)30(78,79)80/h5-6H,1-4H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


cas: 114221-76-0
dtxsid: DTXSID60895636
formula: C46H42F50I2
inchikey: UHNUYVNSKZRHTM-UHFFFAOYSA-N
norman_susdat_id: NS00111063
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-Pentacontafluoro-14,33-diiodohexatetracontane

inchi:
InChI=1/C46H42F50I2/c47-23(48,25(51,52)27(55,56)29(59,60)31(63,64)33(67,68)35(71,72)37(75,76)39(79,80)41(83,84)43(87,88)45(91,92)93)19-21(97)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(98)20-24(49,50)26(53,54)28(57,58)30(61,62)32(65,66)34(69,70)36(73,74)38(77,78)40(81,82)42(85,86)44(89,90)46(94,95)96/h21-22H,1-20H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCCCCCCCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


cas: 114221-77-1
dtxsid: DTXSID30895542
formula: C30H12F50
inchikey: BWUCWZIHUKQYCT-UHFFFAOYSA-N
norman_susdat_id: NS00110041
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,30-Pentacontafluorotriacontane

inchi:
InChI=1S/C30H12F50/c31-7(32,9(35,36)11(39,40)13(43,44)15(47,48)17(51,52)19(55,56)21(59,60)23(63,64)25(67,68)27(71,72)29(75,76)77)5-3-1-2-4-6-8(33,34)10(37,38)12(41,42)14(45,46)16(49,50)18(53,54)20(57,58)22(61,62)24(65,66)26(69,70)28(73,74)30(78,79)80/h1-6H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


cas: 114221-78-2
dtxsid: DTXSID70895581
formula: C44H40F50
inchikey: VEGRVJJJOBLZDZ-UHFFFAOYSA-N
norman_susdat_id: NS00111418
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,44-Pentacontafluorotetratetracontane

inchi:
InChI=1S/C44H40F50/c45-21(46,23(49,50)25(53,54)27(57,58)29(61,62)31(65,66)33(69,70)35(73,74)37(77,78)39(81,82)41(85,86)43(89,90)91)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(47,48)24(51,52)26(55,56)28(59,60)30(63,64)32(67,68)34(71,72)36(75,76)38(79,80)40(83,84)42(87,88)44(92,93)94/h1-20H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


cas: 114221-79-3
dtxsid: DTXSID30895582
formula: C46H44F50
inchikey: UJOWZAIRTQOZQR-UHFFFAOYSA-N
norman_susdat_id: NS00110045
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-Pentacontafluorohexatetracontane

inchi:
InChI=1S/C46H44F50/c47-23(48,25(51,52)27(55,56)29(59,60)31(63,64)33(67,68)35(71,72)37(75,76)39(79,80)41(83,84)43(87,88)45(91,92)93)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(49,50)26(53,54)28(57,58)30(61,62)32(65,66)34(69,70)36(73,74)38(77,78)40(81,82)42(85,86)44(89,90)46(94,95)96/h1-22H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


cas: 1142363-52-7
formula: C27H35N5O2
inchikey: BNVPFDRNGHMRJS-UHFFFAOYSA-N
norman_susdat_id: NS00072581
pubchem_cid: 25230468
smiles: CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
name:
4-cyano-n-[2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)pyridin-3-yl]-1h-imidazole-2-carboxamide

inchi:
InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)


name: 2',2'-Difluorodeoxyuridine
cas: 114248-23-6
chebiid: CHEBI:174466
chemspiderid: 8047247
dtxsid: DTXSID50891460
formula: C9H10F2N2O5
inchikey: FIRDBEQIJQERSE-QPPQHZFASA-N
norman_susdat_id: NS00000346
pubchem_cid: 9871558
smiles: O=C/1NC(=O)N(C=C1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
inchi:
InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1


name: Imazamox
cas: 114311-32-9
chebiid: CHEBI:83742
chemspiderid: 77711
dtxsid: DTXSID3034664
formula: C15H19N3O4
inchikey: NUPJIGQFXCQJBK-UHFFFAOYSA-N
norman_susdat_id: NS00000438
pubchem_cid: 86137
smiles: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
inchi:
InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)


name: 4-Methyl-N3-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine dihydrochloride
cas: 1143459-92-0
chemspiderid: 25546029
formula: C15H14N4S1
inchikey: JKQOCRHWVAAVFB-UHFFFAOYSA-N
norman_susdat_id: NS00003899
pubchem_cid: 44249598
smiles: Cc1ccc(N)cc1Nc1nc(cs1)-c1cccnc1
inchi:
InChI=1S/C15H14N4S/c1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h2-9H,16H2,1H3,(H,18,19)


name: Guanosine
cas: 1143525-19-2
chebiid: CHEBI:16750
dtxsid: DTXSID00893055
formula: C10H13N5O5
inchikey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
norman_susdat_id: NS00099165
smiles: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
inchi:
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1


name: AZD-5363
cas: 1143532-39-1
dtxsid: DTXSID40150710
formula: C21H25ClN6O2
inchikey: JDUBGYFRJFOXQC-KRWDZBQOSA-N
norman_susdat_id: NS00072563
pubchem_cid: 25227436
smiles: NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
inchi:
InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1


name: Lomefloxacin
cas: 114394-67-1
dtxsid: DTXSID00431719
formula: C17H19F2N3O3
inchikey: ZEKZLJVOYLTDKK-SECBINFHSA-N
norman_susdat_id: NS00099088
smiles: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21
inchi:
InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)/t9-/m1/s1


cas: 114417-09-3
dtxsid: DTXSID00904231
formula: C19H20O10
inchikey: BZYKNVLTMWYEFA-ZJKJAXBQSA-N
norman_susdat_id: NS00097606
smiles: C1=CC(=CC=C1C(=O)C2=C(C(=C(C=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
name:
(4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone

inchi:
InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1


name: Clodinafop
cas: 114420-56-3
chebiid: CHEBI:132841
chemspiderid: 4588301
dtxsid: DTXSID9042332
formula: C14H11Cl1F1N1O4
inchikey: YUIKUTLBPMDDNQ-MRVPVSSYSA-N
norman_susdat_id: NS00008470
pubchem_cid: 5483847
smiles: C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(O)=O
inchi:
InChI=1S/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1


cas: 114456-70-1
chemspiderid: 4945511
formula: C40H44N12O22S6
inchikey: IWCYXDKDGNKCFU-OWOJBTEDSA-N
norman_susdat_id: NS00004226
pubchem_cid: 6441329
name:
2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxyethyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid)

inchi:
InChI=1S/C40H44N12O22S6/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+

smiles:
OCCN(CCO)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(ccc5S(O)(=O)=O)S(O)(=O)=O)nc(n4)N(CCO)CCO)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)nc(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)n1


name: NESIRITIDE
cas: 114471-18-0
chemspiderid: 24603113
formula: C143H244N50O42S4
inchikey: HPNRHPKXQZSDFX-UHFFFAOYSA-N
norman_susdat_id: NS00014349
pubchem_cid: NA
inchi:
InChI=1S/C143H244N50O42S4/c1-13-76(10)112-137(232)189-99(68-199)131(226)188-98(67-198)130(225)187-97(66-197)129(224)186-96(65-196)117(212)166-59-105(202)169-90(52-72(2)3)114(209)163-61-107(204)171-100(132(227)177-83(32-19-22-44-146)124(219)190-111(75(8)9)136(231)184-91(53-73(4)5)127(222)175-84(34-24-46-159-141(151)152)121(216)174-85(35-25-47-160-142(153)154)122(217)185-94(139(234)235)55-78-57-157-71-167-78)69-238-239-70-101(172-108(205)62-165-116(211)95(64-195)170-106(203)60-162-113(208)87(38-39-103(148)200)181-135(230)110(74(6)7)191-126(221)89(41-51-237-12)179-120(215)82(31-18-21-43-145)180-134(229)102-37-27-49-193(102)138(233)79(147)63-194)133(228)182-92(54-77-28-15-14-16-29-77)115(210)164-58-104(201)168-80(33-23-45-158-140(149)150)118(213)173-81(30-17-20-42-144)119(214)178-88(40-50-236-11)123(218)183-93(56-109(206)207)128(223)176-86(125(220)192-112)36-26-48-161-143(155)156/h14-16,28-29,57,71-76,79-102,110-112,194-199H,13,17-27,30-56,58-70,144-147H2,1-12H3,(H2,148,200)(H,157,167)(H,162,208)(H,163,209)(H,164,210)(H,165,211)(H,166,212)(H,168,201)(H,169,202)(H,170,203)(H,171,204)(H,172,205)(H,173,213)(H,174,216)(H,175,222)(H,176,223)(H,177,227)(H,178,214)(H,179,215)(H,180,229)(H,181,230)(H,182,228)(H,183,218)(H,184,231)(H,185,217)(H,186,224)(H,187,225)(H,188,226)(H,189,232)(H,190,219)(H,191,221)(H,192,220)(H,206,207)(H,234,235)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-/m0/s1

smiles:
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCCN)CCCNC(=N)N)Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)O)CC(C)C)CO)CO)CO)CO


name: N-chloroacetyl-L-tyrosine
cas: 1145-56-8
formula: C11H12ClNO4
inchikey: GDOGSOZOUAVIFX-VIFPVBQESA-N
norman_susdat_id: NS00045915
pubchem_cid: 2724332
smiles: O=C(O)C(NC(=O)CCl)CC1=CC=C(O)C=C1
inchi:
InChI=1/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)


name: Benzyloxycarbonylserine
cas: 1145-80-8
chemspiderid: 90648
dtxsid: DTXSID40150750
formula: C11H13N1O5
inchikey: GNIDSOFZAKMQAO-VIFPVBQESA-N
norman_susdat_id: NS00023715
pubchem_cid: 100310
smiles: OCC(NC(=O)OCc1ccccc1)C(=O)O
inchi:
InChI=1S/C11H13NO5/c13-6-9(10(14)15)12-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t9-/m1/s1


cas: 114502-89-5
dtxsid: DTXSID40882721
norman_susdat_id: NS00110296
name:
Copolymer of 1,1-difluoroethylene-perfluoroacetone-trifluoroethylene (insoluble in water, acid, alkali, and the contents of the component having molecular weight less than 1,000 is not more than 1%)


name: Apaziquone
cas: 114560-48-4
dtxsid: DTXSID90869587
formula: C15H16N2O4
inchikey: MXPOCMVWFLDDLZ-NSCUHMNNSA-N
norman_susdat_id: NS00068596
pubchem_cid: 5813717
smiles: Cn1c(/C=C/CO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O
inchi:
InChI=1S/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3/b3-2+


name: 1-[4-(1,3-Dihydroxypropan-2-yl)anilino]-4,5-dihydroxy-8-nitroanthracene-9,10-dione
cas: 114565-66-1
chemspiderid: 26556673
dtxsid: DTXSID30699229
formula: C23H18N2O8
inchikey: OXIGDVJVFLVGMW-UHFFFAOYSA-N
norman_susdat_id: NS00004390
pubchem_cid: 53426469
smiles: OCC(CO)c1ccc(Nc2ccc(O)c3C(=O)c4c(O)ccc(c4C(=O)c23)[N+]([O-])=O)cc1
inchi:
InChI=1S/C23H18N2O8/c26-9-12(10-27)11-1-3-13(4-2-11)24-14-5-7-16(28)20-18(14)22(30)19-15(25(32)33)6-8-17(29)21(19)23(20)31/h1-8,12,24,26-29H,9-10H2


name: Neoodorobioside
cas: 114586-47-9
chemspiderid: 12310329
formula: C36H56O13
inchikey: NBMKMJSSZYZNRL-PJYLQJJWSA-N
norman_susdat_id: NS00093797
smiles:
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC)O


name: 5-Furfuryl-5-isopropylbarbituric acid
cas: 1146-21-0
chemspiderid: 64008
dtxsid: DTXSID00150791
formula: C12H14N2O4
inchikey: GPMGSASPWYMZHC-UHFFFAOYSA-N
norman_susdat_id: NS00023716
pubchem_cid: 70844
smiles: CC(C)C1(Cc2ccco2)C(=O)NC(=O)NC1=O
inchi:
InChI=1S/C12H14N2O4/c1-7(2)12(6-8-4-3-5-18-8)9(15)13-11(17)14-10(12)16/h3-5,7H,6H2,1-2H3,(H2,13,14,15,16,17)


name: Varlitinib
cas: 1146629-86-8
formula: C22H19ClN6O2S
inchikey: UWXSAYUXVSFDBQ-CYBMUJFWSA-N
norman_susdat_id: NS00071023
pubchem_cid: 42642648
smiles: C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
inchi:
InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1


name: Avagacestat
cas: 1146699-66-2
dtxsid: DTXSID40150811
formula: C20H17ClF4N4O4S
inchikey: XEAOPVUAMONVLA-QGZVFWFLSA-N
norman_susdat_id: NS00072555
pubchem_cid: 46883536
smiles: NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
inchi:
InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1


name: 4'-methyl-2-(1-pyrrolidinyl)valerophenone hydrochloride
cas: 1147-62-2
formula: C16H23NO.ClH
inchikey: MWRACNBZNVAJHE-UHFFFAOYSA-N
norman_susdat_id: NS00081482
smiles: Cl.CCCC(N1CCCC1)C(=O)c2ccc(C)cc2
inchi:
InChI=1/C16H23NO.ClH/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14;/h7-10,15H,3-6,11-12H2,1-2H3;1H


name: (-)CP-47,497
cas: 114753-51-4
dtxsid: DTXSID901017837
formula: C21H34O2
inchikey: ZWWRREXSUJTKNN-FUHWJXTLSA-N
norman_susdat_id: NS00101154
smiles: CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O
inchi:
InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m0/s1


name: Losartan
cas: 114798-26-4
chebiid: CHEBI:6541
chemspiderid: 3824
dtxsid: DTXSID7023227
formula: C22H23Cl1N6O1
inchikey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
norman_susdat_id: NS00008822
pubchem_cid: 3961
smiles: CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1
inchi:
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)


name: N-benzyloxycarbonyl-L-proline
cas: 1148-11-4
formula: C13H15NO4
inchikey: JXGVXCZADZNAMJ-NSHDSACASA-N
norman_susdat_id: NS00081469
smiles: OC(=O)[C@@H]1CCCN1C(=O)OCc2ccccc2
inchi:
InChI=1/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)


name: 4-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)-1,3-dioxolan-2-one
cas: 114810-52-5
dtxsid: DTXSID00896006
formula: C10H5F13O3
inchikey: PXAIBOJBLYQOTQ-UHFFFAOYSA-N
norman_susdat_id: NS00109016
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COC(=O)O1
inchi:
InChI=1/C10H5F13O3/c11-5(12,1-3-2-25-4(24)26-3)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3H,1-2H2


name: Endoxifen, (E)-
cas: 114828-90-9
chemspiderid: 2300094
dtxsid: DTXSID70150869
formula: C25H27N1O2
inchikey: MHJBZVSGOZTKRH-UHFFFAOYSA-N
norman_susdat_id: NS00001526
pubchem_cid: 130621
smiles: CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
inchi:
InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3


cas: 114882-16-5
chemspiderid: NA
formula: C22H29N1O3
inchikey: ZKOKTMRUGKZYNG-JBWPXCNYSA-N
norman_susdat_id: NS00003027
pubchem_cid: NA
smiles: C[C@]12CC=C3C(CC=C4CC5(CC[C@]34C)OCCO5)C1CC[C@]2(O)C#N
name:
(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,7,8,10,12,13,14,15,16,17-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-17-carbonitrile

inchi:
InChI=1S/C22H29NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,5,16,18,24H,4,6-13H2,1-2H3/t16?,18?,19-,20-,21-/m0/s1


name: Trabectedin
cas: 114899-77-3
chemspiderid: 97236
dtxsid: DTXSID2046880
formula: C39H43N3O11S1
inchikey: PKVRCIRHQMSYJX-MNJQDTOQSA-N
norman_susdat_id: NS00009758
pubchem_cid: 5459213
inchi:
InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22?,23-,29?,30+,36+,37?,39?/m0/s1

smiles:
COc1cc2c(CCNC22CS[C@H]3[C@H]4C5N(C)C(Cc6cc(C)c(OC)c(O)c56)C(O)N4[C@@H](COC2=O)c2c4OCOc4c(C)c(OC(C)=O)c32)cc1O


name: N-(benzyloxycarbonyl)-L-valine
cas: 1149-26-4
dtxsid: DTXSID10921535
formula: C13H17NO4
inchikey: CANZBRDGRHNSGZ-NSHDSACASA-N
norman_susdat_id: NS00045935
pubchem_cid: 726987
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)O)C(C)C
inchi:
InChI=1/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)


name: Docetaxel
cas: 114977-28-5
chebiid: CHEBI:4672
chemspiderid: 130581
dtxsid: DTXSID0040464
formula: C43H53N1O14
inchikey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N
norman_susdat_id: NS00006849
pubchem_cid: 148124
inchi:
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

smiles:
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C


name: Thanite
cas: 115-31-1
chemspiderid: 191330
dtxsid: DTXSID4040266
formula: C13H19N1O2S1
inchikey: IXEVGHXRXDBAOB-GBIKHYSHSA-N
norman_susdat_id: NS00006645
pubchem_cid: 220601
smiles: CC1(C)[C@@H]2CC[C@]1(C)[C@H](C2)OC(=O)CSC#N
inchi:
InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1


name: Oxyphenisatin acetate
cas: 115-33-3
chebiid: CHEBI:135638
chemspiderid: 7971
dtxsid: DTXSID9023411
formula: C24H19N1O5
inchikey: PHPUXYRXPHEJDF-UHFFFAOYSA-N
norman_susdat_id: NS00023734
pubchem_cid: 8269
smiles: CC(=O)Oc1ccc(cc1)C1(C(=O)Nc2ccccc12)c1ccc(OC(=O)C)cc1
inchi:
InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)


name: Thebaine
cas: 115-37-7
chebiid: CHEBI:9519
chemspiderid: 4481822
dtxsid: DTXSID7046099
formula: C19H21N1O3
inchikey: FQXXSQDCDRQNQE-VMDGZTHMSA-N
norman_susdat_id: NS00005833
pubchem_cid: 5324289
smiles: COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45
inchi:
InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1


name: Bromophenol blue
cas: 115-39-9
chebiid: CHEBI:59424
chemspiderid: 7973
dtxsid: DTXSID6041682
formula: C19H10Br4O5S1
inchikey: UDSAIICHUKSCKT-UHFFFAOYSA-N
norman_susdat_id: NS00001368
pubchem_cid: 8272
smiles: Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1
inchi:
InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H


name: Bromcresol Purple
cas: 115-40-2
chebiid: CHEBI:86154
chemspiderid: 7974
dtxsid: DTXSID3059428
formula: C21H16Br2O5S1
inchikey: ABIUHPWEYMSGSR-UHFFFAOYSA-N
norman_susdat_id: NS00019934
pubchem_cid: 8273
smiles: Cc1cc(cc(Br)c1O)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(O)c(C)c1
inchi:
InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3


name: 1,2-Benzenediol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis-
cas: 115-41-3
chemspiderid: 60350
dtxsid: DTXSID8059429
formula: C19H14O7S1
inchikey: RRRCKIRSVQAAAS-UHFFFAOYSA-N
norman_susdat_id: NS00023738
pubchem_cid: 66993
smiles: Oc1c(O)cc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1cc(O)c(O)cc1
inchi:
InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H


name: Phenallymal
cas: 115-43-5
chebiid: CHEBI:134993
chemspiderid: 7975
dtxsid: DTXSID60150919
formula: C13H12N2O3
inchikey: WOIGZSBYKGQJGL-UHFFFAOYSA-N
norman_susdat_id: NS00023739
pubchem_cid: 8274
smiles: C=CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
inchi:
InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)


name: Talbutal
cas: 115-44-6
chemspiderid: 7976
dtxsid: DTXSID8023630
formula: C11H16N2O3
inchikey: BJVVMKUXKQHWJK-UHFFFAOYNA-N
norman_susdat_id: NS00023740
pubchem_cid: NA
smiles: CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
inchi:
InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)/t7-/m0/s1


name: Azacyclonol
cas: 115-46-8
chebiid: CHEBI:93706
chemspiderid: 14952
dtxsid: DTXSID2045280
formula: C18H21N1O1
inchikey: ZMISODWVFHHWNR-UHFFFAOYSA-N
norman_susdat_id: NS00003707
pubchem_cid: 15723
smiles: OC(C1CCNCC1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2


name: 3-carbamoyl-3,3-diphenylpropyl(ethyl)dimethylammonium bromide
cas: 115-51-5
formula: C20H27N2O.Br
inchikey: VTAGVKVPFBOVRM-UHFFFAOYSA-N
norman_susdat_id: NS00079229
smiles: [Br-].CC[N+](C)(C)CCC(C(=O)N)(c1ccccc1)c2ccccc2
inchi:
InChI=1/C20H26N2O.BrH/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14H,4,15-16H2,1-3H3,(H-,21,23);1H


name: (6E,22E)-(3R)-9,10-secoergosta-5(10),6,8,22-tetraen-3-ol
cas: 115-61-7
formula: C28H44O
inchikey: XQFJZHAVTPYDIQ-KGUMUBLBSA-N
norman_susdat_id: NS00041438
pubchem_cid: 101586
smiles: OC1CC(C=CC2=CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)=C(C)CC1
inchi:
InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3


name: Hexocyclium metilsulfate
cas: 115-63-9
chebiid: CHEBI:5708
formula: C20H33N2O.CH3O4S
inchikey: NSILVESQCSUIAJ-UHFFFAOYSA-M
norman_susdat_id: NS00079039
smiles: COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(C2CCCCC2)c3ccccc3)CC1
inchi:
InChI=1/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1


name: Chlorphonium chloride
cas: 115-78-6
chebiid: CHEBI:81903
chemspiderid: 7985
dtxsid: DTXSID0041779
formula: C19H32Cl2P1
inchikey: IVHVNMLJNASKHW-UHFFFAOYSA-M
norman_susdat_id: NS00021537
pubchem_cid: 8286
smiles: [Cl-].CCCC[P+](CCCC)(CCCC)Cc1c(Cl)cc(Cl)cc1
inchi:
InChI=1S/C19H32Cl2P/c1-4-7-12-22(13-8-5-2,14-9-6-3)16-17-10-11-18(20)15-19(17)21/h10-11,15H,4-9,12-14,16H2,1-3H3/q+1


name: Ambenonium chloride
cas: 115-79-7
chebiid: CHEBI:2628
chemspiderid: 7987
dtxsid: DTXSID3022582
formula: C28H41Cl2N4O2
inchikey: DXUUXWKFVDVHIK-UHFFFAOYSA-N
norman_susdat_id: NS00020930
pubchem_cid: 8288
smiles: [Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1c(Cl)cccc1)Cc1c(Cl)cccc1
inchi:
InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2


name: Tetrakis(2-ethylhexyl) orthosilicate
cas: 115-82-2
dtxsid: DTXSID4051588
formula: C32H68O4Si
inchikey: MQHSFMJHURNQIE-UHFFFAOYSA-N
norman_susdat_id: NS00041703
pubchem_cid: 221494
smiles: O(CC(CC)CCCC)[Si](OCC(CC)CCCC)(OCC(CC)CCCC)OCC(CC)CCCC
inchi:
InChI=1/C32H68O4Si/c1-9-17-21-29(13-5)25-33-37(34-26-30(14-6)22-18-10-2,35-27-31(15-7)23-19-11-3)36-28-32(16-8)24-20-12-4/h29-32H,9-28H2,1-8H3


name: Pentaerythrityl tetraoctanoate
cas: 115-83-3
chemspiderid: 54996
dtxsid: DTXSID7026944
formula: C77H148O8
inchikey: OCKWAZCWKSMKNC-UHFFFAOYSA-N
norman_susdat_id: NS00013967
pubchem_cid: 61037
inchi:
InChI=1S/C77H148O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3

smiles:
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC


name: Octyl diphenyl phosphate
cas: 115-88-8
chemspiderid: 7989
dtxsid: DTXSID8074287
formula: C20H27O4P1
inchikey: YAFOVCNAQTZDQB-UHFFFAOYSA-N
norman_susdat_id: NS00020931
pubchem_cid: 8290
smiles: CCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1
inchi:
InChI=1S/C20H27O4P/c1-2-3-4-5-6-13-18-22-25(21,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3


name: Estra-1(10),2,4,16-tetraen-3-ol
cas: 1150-90-9
chebiid: CHEBI:62849
chemspiderid: 92135
formula: C18H22O1
inchikey: CRMOMCHYBNOFIV-BDXSIMOUSA-N
norman_susdat_id: NS00015221
pubchem_cid: 101988
smiles: CC12CCC3C(C1CC=C2)CCC4=C3C=CC(=C4)O
inchi:
InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1


name: Guanidine, N,N'''-(iminodi-8,1-octanediyl)bis-
cas: 115044-19-4
chebiid: CHEBI:5569
chemspiderid: 3406
dtxsid: DTXSID7042015
formula: C18H41N7
inchikey: RONFGUROBZGJKP-UHFFFAOYSA-N
norman_susdat_id: NS00007301
pubchem_cid: 3526
smiles: NC(N)=NCCCCCCCCNCCCCCCCCN=C(N)N
inchi:
InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)


name: N-Cyclopropyl-8-[3-hydroxy-5-(2-methylheptan-2-yl)phenoxy]octanamide
cas: 1150586-64-3
chemspiderid: 24705451
dtxsid: DTXSID20680464
formula: C26H43N1O3
inchikey: PVAOGZXUOOHSMN-UHFFFAOYSA-N
norman_susdat_id: NS00017572
pubchem_cid: 42625202
smiles: CCCCCCC(C)(C)C1=CC(=CC(=C1)OCCCCCCCC(=O)NC2CC2)O
inchi:
InChI=1S/C26H43NO3/c1-4-5-6-11-16-26(2,3)21-18-23(28)20-24(19-21)30-17-12-9-7-8-10-13-25(29)27-22-14-15-22/h18-20,22,28H,4-17H2,1-3H3,(H,27,29)


cas: 115099-58-6
chemspiderid: 57522224
dtxsid: DTXSID40721282
formula: C44H60N14O7S1
inchikey: QEKQMTYQJQOLTB-UHFFFAOYSA-N
norman_susdat_id: NS00006740
pubchem_cid: 57346861
name:
3-(2-{5-Acetamido-4-[(E)-{4-[(4,6-bis{[3-(diethylamino)propyl]amino}-1,3,5-triazin-2-yl)amino]phenyl}diazenyl]-2-(2-methoxyethoxy)phenyl}hydrazinylidene)-6-amino-4-oxo-3,4-dihydronaphthalene-2-sulfonic acid

inchi:
InChI=1S/C44H60N14O7S/c1-7-57(8-2)21-11-19-46-42-50-43(47-20-12-22-58(9-3)10-4)52-44(51-42)49-32-15-17-33(18-16-32)53-54-36-28-38(65-24-23-64-6)37(27-35(36)48-29(5)59)55-56-40-39(66(61,62)63)25-30-13-14-31(45)26-34(30)41(40)60/h13-18,25-28,55H,7-12,19-24,45H2,1-6H3,(H,48,59)(H,61,62,63)(H3,46,47,49,50,51,52)

smiles:
CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(cc2)N=Nc2cc(OCCOC)c(NN=C3C(=O)c4cc(N)ccc4C=C3S(O)(=O)=O)cc2NC(C)=O)n1


name: Calcium bis[3-[[(dimethylamino)methylene]amino]-3-(2,4,6-triiodophenyl)propionate]
cas: 1151-11-7
formula: C12H13I3N2O2.1/2Ca
inchikey: OLHVTBGHRZPCAW-UHFFFAOYSA-L
norman_susdat_id: NS00081512
smiles: [Ca+2].Ic1cc(I)cc(I)c1C(N=CN(C)C)CC([O-])=O.[O-]C(=O)CC(N=CN(C)C)c1c(I)cc(I)cc1I
inchi:
InChI=1/2C12H13I3N2O2.Ca/c2*1-17(2)6-16-10(5-11(18)19)12-8(14)3-7(13)4-9(12)15;/h2*3-4,6,10H,5H2,1-2H3,(H,18,19);/q;;+2/p-2


name: Tiagabine
cas: 115103-54-3
chebiid: CHEBI:9586
chemspiderid: 54661
dtxsid: DTXSID5023663
formula: C20H25N1O2S2
inchikey: PBJUNZJWGZTSKL-MRXNPFEDSA-N
norman_susdat_id: NS00001014
pubchem_cid: 60648
smiles: Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C
inchi:
InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1


name: 1-[4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid
cas: 115103-55-4
dtxsid: DTXSID60274467
formula: C20H25NO2S2
inchikey: PBJUNZJWGZTSKL-UHFFFAOYSA-N
norman_susdat_id: NS00096730
smiles: CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C
inchi:
InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)


name: lesinurad
cas: 1151516-14-1
chebiid: CHEBI:90929
formula: C17H14BrN3O2S
inchikey: FGQFOYHRJSUHMR-UHFFFAOYSA-N
norman_susdat_id: NS00072999
pubchem_cid: 53465279
smiles: O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
inchi:
InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorooctacos-13-ene
cas: 1151525-71-1
dtxsid: DTXSID70895602
formula: C28H31F25
inchikey: LBVDHZOJOFOXJM-UHFFFAOYSA-N
norman_susdat_id: NS00111420
inchi:
InChI=1S/C28H31F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)25(45,46)26(47,48)27(49,50)28(51,52)53/h15-16H,2-14H2,1H3

smiles:
CCCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: 8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride
cas: 1151-83-0
formula: C15H20N2O2.ClH
inchikey: FIKFLLIUPUVONI-UHFFFAOYSA-N
norman_susdat_id: NS00081684
smiles: Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
inchi:
InChI=1/C15H20N2O2.ClH/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13;/h1-5H,6-12H2,(H,16,18);1H


name: N-[(Benzyloxy)carbonyl]-L-aspartic acid
cas: 1152-61-0
chemspiderid: 5745
dtxsid: DTXSID9027368
formula: C12H13N1O6
inchikey: XYXYXSKSTZAEJW-VIFPVBQESA-N
norman_susdat_id: NS00023732
pubchem_cid: 2723942
smiles: OC(=O)CC(NC(=O)OCc1ccccc1)C(=O)O
inchi:
InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m1/s1


name: N-(benzyloxycarbonyl)-L-methionine
cas: 1152-62-1
formula: C13H17NO4S
inchikey: FPKHNNQXKZMOJJ-NSHDSACASA-N
norman_susdat_id: NS00045959
pubchem_cid: 1550857
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCSC
inchi:
InChI=1/C13H17NO4S/c1-19-8-7-11(12(15)16)14-13(17)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)


name: Lanopepden
cas: 1152107-25-9
dtxsid: DTXSID00151006
formula: C22H34FN7O4
inchikey: SWHNZGMQMGFQGW-MSOLQXFVSA-N
norman_susdat_id: NS00072567
pubchem_cid: 52918384
smiles: Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@@H]3C2)n1
inchi:
InChI=1S/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1


name: (1S,4S)-3-(Heptafluorobutyryl)camphor
cas: 115224-00-5
chemspiderid: 16737175
dtxsid: DTXSID50583510
formula: C14H15F7O2
inchikey: PEWOESYEGLBLNR-NSMOOJLNSA-N
norman_susdat_id: NS00018742
pubchem_cid: 16211892
smiles: CC1(C)[C@H]2CC[C@]1(C)C(=O)C2C(=O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H15F7O2/c1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3


cas: 1152311-62-0
dtxsid: DTXSID40673070
formula: C26H27F3N2O6
inchikey: MJUVRTYWUMPBTR-MRXNPFEDSA-N
norman_susdat_id: NS00072907
smiles: CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
name:
1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide

inchi:
InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1


name: 6-deoxy-6-formamido-L-sorbose
cas: 115241-16-2
chemspiderid: 18599409
formula: C7H13N1O6
inchikey: REYQKLHOAVJGBY-UBKIQSJTSA-N
norman_susdat_id: NS00005179
pubchem_cid: 22841505
smiles: OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)CNC=O
inchi:
InChI=1S/C7H13NO6/c9-2-5(12)7(14)6(13)4(11)1-8-3-10/h3-4,6-7,9,11,13-14H,1-2H2,(H,8,10)/t4-,6+,7+/m0/s1


cas: 115249-34-8
dtxsid: DTXSID70895526
formula: C28H16F42
inchikey: DINNCEFEQGXTPY-UHFFFAOYSA-N
norman_susdat_id: NS00111413
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-Dotetracontafluorooctacosane

inchi:
InChI=1S/C28H16F42/c29-9(30,11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)67)7-5-3-1-2-4-6-8-10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(68,69)70/h1-8H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Dofetilide
cas: 115256-11-6
chebiid: CHEBI:4681
dtxsid: DTXSID5046433
formula: C19H27N3O5S2
inchikey: IXTMWRCNAAVVAI-UHFFFAOYSA-N
norman_susdat_id: NS00068338
pubchem_cid: 71329
smiles: CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
inchi:
InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3


name: Brd-k59060513-001-01-7
cas: 1152782-19-8
formula: C20H19F3N2O3
inchikey: MEAQCLPMSVEOQF-UHFFFAOYSA-N
norman_susdat_id: NS00072593
pubchem_cid: 25138295
smiles: O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
inchi:
InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)


name: Chlorotriphenylplumbane
cas: 1153-06-6
formula: C18H15ClPb
inchikey: RJSSWRDMHBJWKN-UHFFFAOYSA-M
norman_susdat_id: NS00081761
smiles: Cl[Pb](c1ccccc1)(c2ccccc2)c3ccccc3
inchi:
InChI=1/3C6H5.ClH.Pb/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1/rC18H15ClPb/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H


name: Androst-16-en-3-ol, (3.alpha.,5.alpha.)-
cas: 1153-51-1
chebiid: CHEBI:40933
chemspiderid: 92136
dtxsid: DTXSID2075394
formula: C19H30O1
inchikey: KRVXMNNRSSQZJP-PHFHYRSDSA-N
norman_susdat_id: NS00023736
pubchem_cid: 101989
smiles: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2
inchi:
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1


cas: 115340-94-8
dtxsid: DTXSID60897559
norman_susdat_id: NS00111181
name:
Siloxanes and Silicones, di-Me, Me 3-(1,1,2,2-tetrafluoroethoxy)propyl, Me 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl, hydroxy-terminated


name: 9,10-Anthracenedione, 1,8-dihydroxy-4-[[(2-hydroxyethyl)phenyl]amino]-5-nitro-
cas: 115341-07-6
chemspiderid: 4588302
dtxsid: DTXSID2073067
formula: C22H16N2O7
inchikey: CFPXMCKUVHXIKD-UHFFFAOYSA-N
norman_susdat_id: NS00023735
pubchem_cid: 102055969
smiles: OCCc1ccc(Nc2c3C(=O)c4c(ccc(O)c4C(=O)c3c(O)cc2)[N+](=O)[O-])cc1
inchi:
InChI=1S/C22H16N2O7/c25-10-9-11-1-3-12(4-2-11)23-13-5-7-15(26)19-17(13)21(28)18-14(24(30)31)6-8-16(27)20(18)22(19)29/h1-8,23,25-27H,9-10H2


name: Northiaden
cas: 1154-09-2
chemspiderid: 1363695
formula: C18H19N1S1
inchikey: FTELXJYVTOFJAI-YBEGLDIGSA-N
norman_susdat_id: NS00015494
pubchem_cid: 1715125
smiles: CNCCC=C1C2=CC=CC=C2CSC3=CC=CC=C31
inchi:
InChI=1S/C18H19NS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-


name: (dimethyl)[3-thieno[2,3-c][2]benzothiepin-4(9H)-ylidenepropyl]ammonium chloride
cas: 1154-12-7
formula: C17H19NS2.ClH
inchikey: KTFGSVWWMYCIJB-UHFFFAOYSA-N
norman_susdat_id: NS00081486
smiles: [Cl-].C[NH+](C)CCC=C1c3ccsc3SCc2ccccc12
inchi:
InChI=1/C17H19NS2.ClH/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17;/h3-4,6-9,11H,5,10,12H2,1-2H3;1H


name: 1,3-diphenyl-1-(trimethylsilyl)urea
cas: 1154-84-3
dtxsid: DTXSID6061571
formula: C16H20N2OSi
inchikey: OUYBHCPCSNUQHE-UHFFFAOYSA-N
norman_susdat_id: NS00045469
pubchem_cid: 70860
smiles: O=C(NC=1C=CC=CC1)N(C=2C=CC=CC2)[Si](C)(C)C
inchi:
InChI=1/C16H20N2OSi/c1-20(2,3)18(15-12-8-5-9-13-15)16(19)17-14-10-6-4-7-11-14/h4-13H,1-3H3,(H,17,19)


name: 2-Nitrophenyl 6-deoxyhexopyranoside
cas: 1154-94-5
chebiid: CHEBI:44419
dtxsid: DTXSID80921729
formula: C12H15NO7
inchikey: SWRPIVXPHLYETN-BVWHHUJWSA-N
norman_susdat_id: NS00070157
pubchem_cid: 150889
smiles: C[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](O)[C@@H](O)[C@H]1O
inchi:
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1


name: Niloticin
cas: 115404-57-4
chemspiderid: 160415
dtxsid: DTXSID50921731
formula: C30H48O3
inchikey: HKBSPMLLGMUOCP-UHFFFAOYSA-N
norman_susdat_id: NS00067864
pubchem_cid: 184496
inchi:
InChI=1S/C21H17N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-5,7,10,12-13H,6,8-9,11H2


name: Charybdotoxin
cas: 115422-61-2
dtxsid: DTXSID30897182
formula: C176H277N57O55S7
inchikey: CNVQLPPZGABUCM-LIGYZCPXSA-N
norman_susdat_id: NS00075427
inchi:
InChI=1S/C176H277N57O55S7/c1-81(2)58-106-149(263)213-110(62-91-67-191-80-197-91)152(266)215-112(64-127(183)246)156(270)231-135(85(8)240)170(284)219-114(69-234)157(271)200-95(36-25-54-192-174(185)186)138(252)196-68-130(249)199-96(32-17-21-50-177)139(253)222-120-75-291-295-79-124(226-159(273)116(71-236)218-167(281)132(82(3)4)228-155(269)113(65-128(184)247)216-169(283)134(84(7)239)230-154(268)108(59-88-28-13-12-14-29-88)210-145(259)102-44-47-129(248)198-102)166(280)232-137(87(10)242)172(286)233-136(86(9)241)171(285)220-115(70-235)158(272)204-98(34-19-23-52-179)141(255)206-104(45-48-131(250)251)147(261)225-122-77-292-290-74-119(223-143(257)99(35-20-24-53-180)201-140(254)97(33-18-22-51-178)203-153(267)111(63-126(182)245)214-148(262)105(49-57-289-11)208-162(120)276)161(275)205-101(38-27-56-194-176(189)190)144(258)224-121(164(278)211-107(60-89-39-41-92(243)42-40-89)150(264)221-118(73-238)173(287)288)76-293-294-78-123(163(277)207-103(43-46-125(181)244)146(260)202-100(142(256)209-106)37-26-55-193-175(187)188)227-168(282)133(83(5)6)229-160(274)117(72-237)217-151(265)109(212-165(122)279)61-90-66-195-94-31-16-15-30-93(90)94/h12-16,28-31,39-42,66-67,80-87,95-124,132-137,195,234-243H,17-27,32-38,43-65,68-79,177-180H2,1-11H3,(H2,181,244)(H2,182,245)(H2,183,246)(H2,184,247)(H,191,197)(H,196,252)(H,198,248)(H,199,249)(H,200,271)(H,201,254)(H,202,260)(H,203,267)(H,204,272)(H,205,275)(H,206,255)(H,207,277)(H,208,276)(H,209,256)(H,210,259)(H,211,278)(H,212,279)(H,213,263)(H,214,262)(H,215,266)(H,216,283)(H,217,265)(H,218,281)(H,219,284)(H,220,285)(H,221,264)(H,222,253)(H,223,257)(H,224,258)(H,225,261)(H,226,273)(H,227,282)(H,228,269)(H,229,274)(H,230,268)(H,231,270)(H,232,280)(H,233,286)(H,250,251)(H,287,288)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t84-,85-,86-,87-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,132+,133+,134+,135+,136+,137+/m1/s1

smiles:
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)C([H])([H])C2([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])SSC([H])([H])[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])SSC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])SSC3([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]


name: 19(R)-HETE
cas: 115461-39-7
chemspiderid: 4943929
formula: C20H32O3
inchikey: XFUXZHQUWPFWPR-PCYSVGMOSA-N
norman_susdat_id: NS00017065
pubchem_cid: 11244126
smiles: CC(CCCC=CCC=CCC=CCC=CCCCC(=O)O)O
inchi:
InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m1/s1


name: Plazomicin
cas: 1154757-24-0
formula: C25H48N6O10
inchikey: IYDYFVUFSPQPPV-PEXOCOHZSA-N
norman_susdat_id: NS00072892
pubchem_cid: 42613186
inchi:
InChI=1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1

smiles:
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O


name: Bis(4-hydroxyphenyl)(2-(phenoxysulfonyl)phenyl)methane
cas: 115481-73-7
chemspiderid: 115666
dtxsid: DTXSID50151112
formula: C25H20O5S1
inchikey: LQYZLQQJRLKQPQ-UHFFFAOYSA-N
norman_susdat_id: NS00003591
pubchem_cid: 130780
smiles: Oc1ccc(cc1)C(c1ccc(O)cc1)c1ccccc1S(=O)(=O)Oc1ccccc1
inchi:
InChI=1S/C25H20O5S/c26-20-14-10-18(11-15-20)25(19-12-16-21(27)17-13-19)23-8-4-5-9-24(23)31(28,29)30-22-6-2-1-3-7-22/h1-17,25-27H


name: 1,1-Bis(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethane
cas: 115489-12-8
chemspiderid: 14448102
formula: C21H20O3
inchikey: YROADXSDGLNICS-UHFFFAOYSA-N
norman_susdat_id: NS00001543
pubchem_cid: 19875161
smiles: CC(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)OC
inchi:
InChI=1S/C21H20O3/c1-21(15-3-9-18(22)10-4-15,16-5-11-19(23)12-6-16)17-7-13-20(24-2)14-8-17/h3-14,22-23H,1-2H3


name: 4-(4-Hydroxyphenoxy)-3,5-diiodophenylacetic acid
cas: 1155-40-4
chemspiderid: 64025
dtxsid: DTXSID40151121
formula: C14H10I2O4
inchikey: KKJBNMLZBHFYAE-UHFFFAOYSA-N
norman_susdat_id: NS00023742
pubchem_cid: 70862
smiles: OC(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
inchi:
InChI=1S/C14H10I2O4/c15-11-5-8(7-13(18)19)6-12(16)14(11)20-10-3-1-9(17)2-4-10/h1-6,17H,7H2,(H,18,19)


name: N-benzyloxycarbonyl-L-glutamic acid
cas: 1155-62-0
dtxsid: DTXSID70883660
formula: C13H15NO6
inchikey: PVFCXMDXBIEMQG-JTQLQIEISA-N
norman_susdat_id: NS00045979
pubchem_cid: 70866
smiles: O=C(O)CCC(NC(=O)OCC=1C=CC=CC1)C(=O)O
inchi:
InChI=1/C13H15NO6/c15-11(16)7-6-10(12(17)18)14-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,15,16)(H,17,18)


name: N6-benzyloxycarbonyl-L-lysine
cas: 1155-64-2
dtxsid: DTXSID00921741
formula: C14H20N2O4
inchikey: CKGCFBNYQJDIGS-LBPRGKRZSA-N
norman_susdat_id: NS00045470
pubchem_cid: NA
smiles: O=C(OCC=1C=CC=CC1)NCCCCC(N)C(=O)O
inchi:
InChI=1/C14H20N2O4/c15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)


name: 1-tetradecylpyridinium bromide
cas: 1155-74-4
dtxsid: DTXSID5042459
formula: C19H34N
inchikey: HJNAJKBRYDFICV-UHFFFAOYSA-M
norman_susdat_id: NS00045980
pubchem_cid: 62379
smiles: [Br-].C=1C=C[N+](=CC1)CCCCCCCCCCCCCC
inchi:
InChI=1/C19H34N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20;/h13,15-16,18-19H,2-12,14,17H2,1H3;1H/q+1;/p-1


name: Marbofloxacin
cas: 115550-35-1
chebiid: CHEBI:94723
chemspiderid: 54663
dtxsid: DTXSID4046600
formula: C17H19F1N4O4
inchikey: BPFYOAJNDMUVBL-UHFFFAOYSA-N
norman_susdat_id: NS00010545
pubchem_cid: 60651
smiles: Fc4cc1c2N(/C=C(C1=O)C(=O)O)N(COc2c4N3CCN(C)CC3)C
inchi:
InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)


cas: 115593-70-9
formula: C42H81N3O3
norman_susdat_id: NS00101766
name:
Poly(oxy-1,2-ethanediyl), .alpha.-[2-[bis[2-[[(9Z)-1-oxo-9-octadecenyl]amino]ethyl]amino]ethyl]-.omega.-hydroxy-


name: Phenglutarimide
cas: 1156-05-4
chebiid: CHEBI:135195
dtxsid: DTXSID0023450
formula: C17H24N2O2
inchikey: BFMBKRQFMIILCH-UHFFFAOYSA-N
norman_susdat_id: NS00045471
pubchem_cid: 102669
smiles: O=C1NC(=O)C(C=2C=CC=CC2)(CC1)CCN(CC)CC
inchi:
InChI=1/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)


name: Tolazamide
cas: 1156-19-0
chebiid: CHEBI:9613
chemspiderid: 5302
dtxsid: DTXSID3021358
formula: C14H21N3O3S1
inchikey: OUDSBRTVNLOZBN-UHFFFAOYSA-N
norman_susdat_id: NS00007143
pubchem_cid: 5503
smiles: Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1
inchi:
InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)


name: 4-Androstenediol
cas: 1156-92-9
chebiid: CHEBI:34386
dtxsid: DTXSID5036505
formula: C19H30O2
inchikey: BTTWKVFKBPAFDK-LOVVWNRFSA-N
norman_susdat_id: NS00067942
smiles: C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O
inchi:
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1


cas: 115662-06-1
chemspiderid: 28686068
dtxsid: DTXSID60721289
formula: C24H6Cl4N2O4
inchikey: SOGFVOVSOPPQPF-UHFFFAOYSA-N
norman_susdat_id: NS00009450
pubchem_cid: 57346880
smiles: Clc1cc2c3c(cc(Cl)c4c5c(Cl)cc6c7c(cc(Cl)c(c1c34)c57)c(=O)[nH]c6=O)c(=O)[nH]c2=O
name:
5,6,12,13-Tetrachloroisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone

inchi:
InChI=1S/C24H6Cl4N2O4/c25-9-1-5-13-6(22(32)29-21(5)31)2-11(27)17-18-12(28)4-8-14-7(23(33)30-24(8)34)3-10(26)16(20(14)18)15(9)19(13)17/h1-4H,(H,29,31,32)(H,30,33,34)


name: Pseudouridine 5'-Phosphate
cas: 1157-60-4
chebiid: CHEBI:18116
formula: C9H13N2O9P
inchikey: MOBMOJGXNHLLIR-GBNDHIKLSA-N
norman_susdat_id: NS00069764
pubchem_cid: 439424
smiles: O=c1[nH]cc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
inchi:
InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1


name: Etoloxamine
cas: 1157-87-5
chemspiderid: 62173
formula: C19H25N1O1
inchikey: BPXIOWINQPQVOY-UHFFFAOYSA-N
norman_susdat_id: NS00005652
pubchem_cid: 68950
smiles: CCN(CC)CCOc1ccccc1Cc1ccccc1
inchi:
InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-13-9-8-12-18(19)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3


cas: 115783-72-7
dtxsid: DTXSID00896748
formula: C8Br2F16O2
inchi: InChI=1/C8Br2F16O2/c9-3(14,15)4(10,16)28-8(25,26)2(13,6(20,21)22)27-7(23,24)1(11,12)5(17,18)19
inchikey: HMHOHHNZGMYVFY-UHFFFAOYSA-N
norman_susdat_id: NS00109086
smiles: FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(Br)C(F)(F)Br
name:
1-{[1-(1,2-Dibromo-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy}-1,1,2,2,3,3,3-heptafluoropropane


name: 3,5-Diiodothyropropionic acid
cas: 1158-10-7
chebiid: CHEBI:134267
dtxsid: DTXSID8040939
formula: C15H12I2O4
inchikey: WONYMNWUJVKVII-UHFFFAOYSA-N
norman_susdat_id: NS00069686
pubchem_cid: 160565
smiles: O=C(O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
inchi:
InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)


name: o-nitrophenyl 1-thio-ß-D-galactopyranoside
cas: 1158-17-4
dtxsid: DTXSID60921808
formula: C12H16NO7S
inchikey: SZAOZNVCHHBUDZ-RUXWNWLUSA-N
norman_susdat_id: NS00045981
pubchem_cid: 101992
smiles: O=[N+]([O-])C=1C=CC=CC1SC2OC(CO)C(O)C(O)C2O
inchi:
InChI=1/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2


name: 3,3,4,4,5,5,6,6,6-nonafluorohexyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate
cas: 1158182-59-2
chemspiderid: NA
formula: C14H9F22O4P1
inchikey: RTWBXVKDNXSYBW-UHFFFAOYSA-N
norman_susdat_id: NS00010955
pubchem_cid: NA
smiles: FC(F)(C(F)(C(F)(C(F)(F)CCOP(O)(OCCC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)F)=O)F)F)F
inchi:
InChI=1S/C14H9F22O4P/c15-5(16,7(19,20)9(23,24)10(25,26)12(29,30)14(34,35)36)1-3-39-41(37,38)40-4-2-6(17,18)8(21,22)11(27,28)13(31,32)33/h1-4H2,(H,37,38)


cas: 1158182-60-5
chemspiderid: NA
dtxsid: DTXSID60873414
formula: C22H9F38O4P1
inchikey: BBDDRBGAFBSXRZ-UHFFFAOYSA-N
norman_susdat_id: NS00010957
pubchem_cid: NA
name:
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl hydrogen phosphate

inchi:
InChI=1S/C22H9F38O4P/c23-5(24,7(27,28)9(31,32)11(35,36)13(39,40)14(41,42)16(45,46)18(49,50)20(53,54)22(58,59)60)1-3-63-65(61,62)64-4-2-6(25,26)8(29,30)10(33,34)12(37,38)15(43,44)17(47,48)19(51,52)21(55,56)57/h1-4H2,(H,61,62)

smiles:
FC(C(F)(F)C(F)(F)F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)CCOP(O)(OCCC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)F)F)=O)F)F)F)F)F


cas: 1158182-61-6
chemspiderid: NA
formula: C26H9F46O4P1
inchikey: XUXUDURMFGXHCP-UHFFFAOYSA-N
norman_susdat_id: NS00010959
pubchem_cid: NA
name:
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl) hydrogen phosphate

inchi:
InChI=1S/C26H9F46O4P/c27-5(28,7(31,32)9(35,36)11(39,40)13(43,44)15(47,48)16(49,50)18(53,54)20(57,58)22(61,62)24(65,66)26(70,71)72)1-3-75-77(73,74)76-4-2-6(29,30)8(33,34)10(37,38)12(41,42)14(45,46)17(51,52)19(55,56)21(59,60)23(63,64)25(67,68)69/h1-4H2,(H,73,74)

smiles:
FC(C(F)(F)C(F)(C(F)(F)C(F)(F)F)F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)CCOP(O)(OCCC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)F)F)=O)F)F)F)F)F


name: Fenoxanil
cas: 115852-48-7
chemspiderid: 9437670
dtxsid: DTXSID2057942
formula: C15H18Cl2N2O2
inchikey: IUOKJNROJISWRO-UHFFFAOYNA-N
norman_susdat_id: NS00023750
pubchem_cid: NA
smiles: CC(C)C(C)(NC(=O)C(C)Oc1c(Cl)cc(Cl)cc1)C#N
inchi:
InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15-/m1/s1


name: Benzoic acid, 3,5-dichloro-4-[[(hexadecyloxy)carbonyl]oxy]-, ethyl ester
cas: 115895-09-5
chemspiderid: 13783410
dtxsid: DTXSID80888883
formula: C26H40Cl2O5
inchikey: DFMGMJBWBQNZNK-UHFFFAOYSA-N
norman_susdat_id: NS00010055
pubchem_cid: 15131568
smiles: CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(cc1Cl)C(=O)OCC
inchi:
InChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3


cas: 1158951-86-0
dtxsid: DTXSID20897611
norman_susdat_id: NS00109824
name:
2-Propenoic acid, 2-methyl-, polymer with 2-hydroxyethyl 2-methyl-2-propenoate, α-(1-oxo-2-propen-1-yl)-ω-hydroxypoly(oxy-1,2-ethanediyl) and 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-propenoate, sodium salt


name: Amitriptynol
cas: 1159-03-1
chemspiderid: 13748
dtxsid: DTXSID10151214
formula: C20H25N1O1
inchikey: ONSQUXZPOPTSQF-UHFFFAOYSA-N
norman_susdat_id: NS00006670
pubchem_cid: 14390
smiles: CN(C)CCCC1(O)c2ccccc2CCc2ccccc12
inchi:
InChI=1S/C20H25NO/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,22H,7,12-15H2,1-2H3


name: Clobenzepam
cas: 1159-93-9
chebiid: CHEBI:135352
chemspiderid: 13752
dtxsid: DTXSID50151218
formula: C17H18ClN3O
inchikey: IDWVKNARDDZONS-UHFFFAOYSA-N
norman_susdat_id: NS00100933
pubchem_cid: 14396
smiles: CN(C)CCN1c2ccc(cc2Nc3ccccc3C1=O)Cl
inchi:
InChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22/h3-8,11,19H,9-10H2,1-2H3


name: Epelsiban
cas: 1159097-48-9
formula: C30H38N4O4
inchikey: UWHCWRQFNKUYCG-QUZACWSFSA-N
norman_susdat_id: NS00072998
pubchem_cid: 11634973
smiles: CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
inchi:
InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1


name: 2-{4-[1-(quinolin-6-ylmethyl)-1h-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1h-pyrazol-1-yl}ethan-1-ol
cas: 1159490-81-9
chebiid: CHEBI:91425
formula: C19H16N8O
inchikey: PDMUGYOXRHVNMO-UHFFFAOYSA-N
norman_susdat_id: NS00072533
pubchem_cid: 17754438
smiles: OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
inchi:
InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2


name: Dolasetron
cas: 115956-12-2
chebiid: CHEBI:4682
chemspiderid: 3036
dtxsid: DTXSID4048276
formula: C19H20N2O3
inchikey: UKTAZPQNNNJVKR-UHFFFAOYSA-N
norman_susdat_id: NS00005447
pubchem_cid: 3148
smiles: O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12
inchi:
InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2


cas: 1159600-41-5
formula: C21H20FN3O5S
inchikey: VCGRFBXVSFAGGA-UHFFFAOYSA-N
norman_susdat_id: NS00073431
pubchem_cid: 57336276
smiles: Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
name:
4-(6-{[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy}pyridine-3-carbonyl)-1??-thiomorpholine-1,1-dione

inchi:
InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3


name: Philanthotoxin
cas: 115976-91-5
dtxsid: DTXSID80896963
formula: C23H41N5O3
inchikey: VRQNABCCOFCGJL-NRFANRHFSA-N
norman_susdat_id: NS00075533
smiles: CCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCCCCNCCCNCCCN
inchi:
InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1


name: 4-(4-Butylcyclohexyl)phenyl 4'-propyl[1,1'-bi(cyclohexane)]-4-carboxylate
cas: 115978-59-1
chemspiderid: 13617701
dtxsid: DTXSID60557702
formula: C32H50O2
inchikey: LCOGJPXBBIRCAF-UHFFFAOYSA-N
norman_susdat_id: NS00023753
pubchem_cid: 14227513
smiles: CCCCC1CCC(CC1)C1=CC=C(OC(=O)C2CCC(CC2)C2CCC(CCC)CC2)C=C1
inchi:
InChI=1S/C32H50O2/c1-3-5-7-25-10-14-27(15-11-25)29-20-22-31(23-21-29)34-32(33)30-18-16-28(17-19-30)26-12-8-24(6-4-2)9-13-26/h20-28,30H,3-19H2,1-2H3/t24-,25-,26+,27-,28-,30-


cas: 116-22-3
dtxsid: DTXSID10921893
formula: C44H70O5
inchikey: QSWONYVPBOBZDL-UHFFFAOYSA-N
norman_susdat_id: NS00041273
pubchem_cid: 101588
smiles: O=C(OCCOCCOC(=O)C1(C)CCCC2(C)C3C(=CC(CC3)C(C)C)CCC12)C4(C)CCCC5(C)C6C(=CC(CC6)C(C)C)CCC45
name:
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, oxydi-2,1-ethanediyl ester, [1R-[1a(1'R*,4'aS*,4'bS*,7'S*,10'aR*),4aß,4ba,7a,10aa]]-

inchi:
InChI=1/C44H70O5/c1-29(2)31-11-15-35-33(27-31)13-17-37-41(35,5)19-9-21-43(37,7)39(45)48-25-23-47-24-26-49-40(46)44(8)22-10-20-42(6)36-16-12-32(30(3)4)28-34(36)14-18-38(42)44/h27-32,35-38H,9-26H2,1-8H3


name: Retinal
cas: 116-31-4
chebiid: CHEBI:17898
chemspiderid: 1041
dtxsid: DTXSID5025998
formula: C20H28O1
inchikey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
norman_susdat_id: NS00015353
pubchem_cid: 638015
smiles: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
inchi:
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+


name: 2-amino-N-ethyl-5-nitro-N-phenylbenzenesulphonamide
cas: 116-34-7
dtxsid: DTXSID30883308
formula: C14H16N3O4S
inchikey: AGSWRZMLPKYDNM-UHFFFAOYSA-N
norman_susdat_id: NS00041274
pubchem_cid: 67001
smiles: O=[N+]([O-])C1=CC=C(N)C(=C1)S(=O)(=O)N(C=2C=CC=CC2)CC
inchi:
InChI=1/C14H15N3O4S/c1-2-16(11-6-4-3-5-7-11)22(20,21)14-10-12(17(18)19)8-9-13(14)15/h3-10H,2,15H2,1H3


name: Bisphenol A bis(2-hydroxypropyl) ether
cas: 116-37-0
chebiid: CHEBI:79721
chemspiderid: 8005
dtxsid: DTXSID8051592
formula: C21H28O4
inchikey: MIUUNYUUEFHIHM-UHFFFAOYSA-N
norman_susdat_id: NS00010620
pubchem_cid: 8306
smiles: CC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(C)O)cc1
inchi:
InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3


name: sulfpyroxyline
cas: 116-42-7
chemspiderid: 60359
formula: C16H18N2O4S1
inchikey: FBFBRAFXKGRRHI-UHFFFAOYSA-N
norman_susdat_id: NS00008347
pubchem_cid: 67002
smiles: CC(C)Oc1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N)cc1
inchi:
InChI=1S/C16H18N2O4S/c1-11(2)22-14-7-3-12(4-8-14)16(19)18-23(20,21)15-9-5-13(17)6-10-15/h3-11H,17H2,1-2H3,(H,18,19)


name: Succinylsulfathiazole
cas: 116-43-8
chebiid: CHEBI:9309
chemspiderid: 5124
dtxsid: DTXSID7045281
formula: C13H13N3O5S2
inchikey: SKVLYVHULOWXTD-UHFFFAOYSA-N
norman_susdat_id: NS00004809
pubchem_cid: 5315
smiles: OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
inchi:
InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)


name: Sulfabromomethazine
cas: 116-45-0
chebiid: CHEBI:145405
chemspiderid: 8009
dtxsid: DTXSID5046857
formula: C12H13Br1N4O2S1
inchikey: KWXCNODTHBHSIQ-UHFFFAOYSA-N
norman_susdat_id: NS00011880
pubchem_cid: 8310
smiles: Cc1c(c(nc(n1)NS(=O)(=O)c2ccc(cc2)N)C)Br
inchi:
InChI=1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)


name: Glycobiarsol
cas: 116-49-4
chebiid: CHEBI:136035
formula: C8H9AsBiNO6
inchikey: FATAHBJTOKXSDH-UHFFFAOYSA-M
norman_susdat_id: NS00079414
smiles: OCC(=O)Nc1ccc(cc1)[As](=O)(O)O[Bi]=O
inchi:
InChI=1/C8H10AsNO5.Bi.O/c11-5-8(12)10-7-3-1-6(2-4-7)9(13,14)15;;/h1-4,11H,5H2,(H,10,12)(H2,13,14,15);;/q;+1;/p-1/rC8H9AsBiNO6/c12-5-8(13)11-7-3-1-6(2-4-7)9(14,15)17-10-16/h1-4,12H,5H2,(H,11,13)(H,14,15)


name: 16-Aminoviolanthrone
cas: 116-70-1
chemspiderid: 4576547
dtxsid: DTXSID50151258
formula: C34H17N1O2
inchikey: QTISTTPDRYSKGV-UHFFFAOYSA-N
norman_susdat_id: NS00023761
pubchem_cid: 5464121
smiles: Nc1c2c3ccc4c5c(cccc5)C(=O)c5ccc(c6ccc7C(=O)c8ccccc8c(c1)c7c26)c3c45
inchi:
InChI=1S/C34H17NO2/c35-27-15-26-17-6-2-4-8-22(17)34(37)25-14-11-20-19-10-13-24-29-18(16-5-1-3-7-21(16)33(24)36)9-12-23(28(19)29)31(27)32(20)30(25)26/h1-15H,35H2


name: Vat Blue 20
cas: 116-71-2
chemspiderid: 8015
dtxsid: DTXSID7026281
formula: C34H16O2
inchikey: YKSGNOMLAIJTLT-UHFFFAOYSA-N
norman_susdat_id: NS00020562
pubchem_cid: 8317
smiles: O=C1c2ccccc2c2ccc3c4c5c(ccc6C(=O)c7c(cccc7)c(cc4)c56)c4ccc1c2c34
inchi:
InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(36)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H


name: 2,2'-((9,10-Dihydro-2,4-dinitro-9,10-dioxo-1,5-anthracenediyl)diimino)bis(2-oxoacetic) acid
cas: 116-72-3
chemspiderid: 21159466
dtxsid: DTXSID10151259
formula: C18H8N4O12
inchikey: BYLDLUPWIYFEHS-UHFFFAOYSA-N
norman_susdat_id: NS00023762
pubchem_cid: 11979413
smiles: OC(=O)C(=O)Nc1cccc2c1C(=O)c1c(cc(c(NC(=O)C(=O)O)c1C2=O)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C18H8N4O12/c23-13-5-2-1-3-6(19-15(25)17(27)28)9(5)14(24)10-7(21(31)32)4-8(22(33)34)12(11(10)13)20-16(26)18(29)30/h1-4H,(H,19,25)(H,20,26)(H,27,28)(H,29,30)


name: 9,10-Anthracenedione, 1,4-bis[(2,4,6-triethylphenyl)amino]-
cas: 116-74-5
chemspiderid: 60363
dtxsid: DTXSID7059436
formula: C38H42N2O2
inchikey: ODDMIDRERDTWDF-UHFFFAOYSA-N
norman_susdat_id: NS00023763
pubchem_cid: 67007
smiles: CCc1cc(CC)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(CC)cc(CC)cc3CC)cc2)c(CC)c1
inchi:
InChI=1S/C38H42N2O2/c1-7-23-19-25(9-3)35(26(10-4)20-23)39-31-17-18-32(40-36-27(11-5)21-24(8-2)22-28(36)12-6)34-33(31)37(41)29-15-13-14-16-30(29)38(34)42/h13-22,39-40H,7-12H2,1-6H3


name: 1,4-bis(mesitylamino)anthraquinone
cas: 116-75-6
dtxsid: DTXSID3051593
formula: C32H30N2O2
inchikey: DMDRBXCDTZRMHZ-UHFFFAOYSA-N
norman_susdat_id: NS00041284
pubchem_cid: 61042
smiles: O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC=4C(=CC(=CC4C)C)C)C13)NC=5C(=CC(=CC5C)C)C
inchi:
InChI=1/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3


name: 9,10-Anthracenedione, 1,4-bis[(9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]-
cas: 116-76-7
chemspiderid: 4512965
dtxsid: DTXSID2059437
formula: C42H22N2O6
inchikey: APWOKAUQXMGVOF-UHFFFAOYSA-N
norman_susdat_id: NS00023764
pubchem_cid: 5357684
smiles: O=C1c2cccc(Nc3c4C(=O)c5c(cccc5)C(=O)c4c(Nc4c5C(=O)c6c(cccc6)C(=O)c5ccc4)cc3)c2C(=O)c2c1cccc2
inchi:
InChI=1S/C42H22N2O6/c45-37-21-9-1-3-11-23(21)39(47)33-27(37)15-7-17-29(33)43-31-19-20-32(36-35(31)41(49)25-13-5-6-14-26(25)42(36)50)44-30-18-8-16-28-34(30)40(48)24-12-4-2-10-22(24)38(28)46/h1-20,43-44H


name: 1-Amino-2-methyl-4-((4-methylphenyl)amino)anthraquinone
cas: 116-77-8
chemspiderid: 60364
dtxsid: DTXSID20151260
formula: C22H18N2O2
inchikey: BYGSHXHLDPUXIF-UHFFFAOYSA-N
norman_susdat_id: NS00020933
pubchem_cid: 67008
smiles: Cc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2c(cccc2)C3=O)cc1
inchi:
InChI=1S/C22H18N2O2/c1-12-7-9-14(10-8-12)24-17-11-13(2)20(23)19-18(17)21(25)15-5-3-4-6-16(15)22(19)26/h3-11,24H,23H2,1-2H3


name: 9,10-Anthracenedione, 1,5-bis(2,4-dinitrophenoxy)-4,8-dinitro-
cas: 116-78-9
chemspiderid: 60365
dtxsid: DTXSID7059438
formula: C26H10N6O16
inchikey: JPBCMHKLKIEZEF-UHFFFAOYSA-N
norman_susdat_id: NS00023765
pubchem_cid: 67009
inchi:
InChI=1S/C26H10N6O16/c33-25-22-14(30(41)42)4-8-20(48-18-6-2-12(28(37)38)10-16(18)32(45)46)24(22)26(34)21-13(29(39)40)3-7-19(23(21)25)47-17-5-1-11(27(35)36)9-15(17)31(43)44/h1-10H

smiles:
[O-][N+](=O)c1ccc(Oc2ccc(c3c2C(=O)c2c(ccc(Oc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])c2C3=O)[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]


name: 1-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
cas: 116-81-4
chemspiderid: 21211
dtxsid: DTXSID5044782
formula: C14H8Br1N1O5S1
inchikey: QZZSAWGVHXXMID-UHFFFAOYSA-N
norman_susdat_id: NS00002134
pubchem_cid: 22628
smiles: Nc1c2C(=O)c3ccccc3C(=O)c2c(Br)cc1S(O)(=O)=O
inchi:
InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)


name: [4,4'-Bi-7H-benz[de]anthracene]-7,7'-dione
cas: 116-90-5
chemspiderid: 55002
dtxsid: DTXSID6059441
formula: C34H18O2
inchikey: FEQOTXWZPMPKGW-UHFFFAOYSA-N
norman_susdat_id: NS00023767
pubchem_cid: 61043
smiles: O=C1c2c(cccc2)c2cccc3c(ccc1c23)c1c2cccc3c4c(cccc4)C(=O)c(cc1)c23
inchi:
InChI=1S/C34H18O2/c35-33-27-9-3-1-7-19(27)23-11-5-13-25-21(15-17-29(33)31(23)25)22-16-18-30-32-24(12-6-14-26(22)32)20-8-2-4-10-28(20)34(30)36/h1-18H


name: [3,3'-Bi-7H-benz[de]anthracene]-7,7'-dione
cas: 116-96-1
chemspiderid: 60366
dtxsid: DTXSID1059442
formula: C34H18O2
inchikey: ZSNLOGRWRVNZRH-UHFFFAOYSA-N
norman_susdat_id: NS00023769
pubchem_cid: 67010
smiles: O=C1c2ccccc2c2c3c1cccc3c(cc2)c1c2cccc3C(=O)c4ccccc4c(cc1)c23
inchi:
InChI=1S/C34H18O2/c35-33-27-9-3-1-7-19(27)25-17-15-21(23-11-5-13-29(33)31(23)25)22-16-18-26-20-8-2-4-10-28(20)34(36)30-14-6-12-24(22)32(26)30/h1-18H


name: 1-[N-[(phenylmethoxy)carbonyl]glycyl]-L-proline
cas: 1160-54-9
chebiid: CHEBI:10096
formula: C15H18N2O5
inchikey: ZTUKZKYDJMGJDC-LBPRGKRZSA-N
norman_susdat_id: NS00045982
pubchem_cid: 439540
smiles: O=C(OCC=1C=CC=CC1)NCC(=O)N2CCCC2C(=O)O
inchi:
InChI=1/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)


cas: 116018-07-6
dtxsid: DTXSID20882668
norman_susdat_id: NS00109606
name:
Copolymer of chlorotrifluoroethylene-tetrafluoroethylene-perfluoro(propoxyethylene)(the number-average molecular weight is not less than 1,000 and the polymer is insoluble in water, fat-soluble solvent, usual solvent, acid and alkali)


cas: 1160221-25-9
chemspiderid: 44209194
formula: C28H26F2N2O5
inchikey: PNTDZNIYDNNCJU-UHFFFAOYSA-N
norman_susdat_id: NS00004293
pubchem_cid: 58473277
smiles: Cc1ccc(NC(=O)C2(CC2)c2ccc3OC(F)(F)Oc3c2)nc1-c1cccc(c1)C(=O)OC(C)(C)C
name:
Benzoic acid, 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]-, 1,1-dimethylethyl ester

inchi:
InChI=1S/C28H26F2N2O5/c1-16-8-11-22(31-23(16)17-6-5-7-18(14-17)24(33)37-26(2,3)4)32-25(34)27(12-13-27)19-9-10-20-21(15-19)36-28(29,30)35-20/h5-11,14-15H,12-13H2,1-4H3,(H,31,32,34)


name: Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
cas: 116044-44-1
chemspiderid: 23349262
dtxsid: DTXSID5051315
formula: C13H20O2
inchikey: HJEFAEQTNTXLHL-RHYQMDGZSA-N
norman_susdat_id: NS00019636
pubchem_cid: 121232747
smiles: CCOC(=O)[C@H]1[C@@H]2C[C@@H](C=C2)[C@@H]1C(C)C
inchi:
InChI=1S/C13H20O2/c1-4-15-13(14)12-10-6-5-9(7-10)11(12)8(2)3/h5-6,8-12H,4,7H2,1-3H3/t9-,10+,11+,12+/m1/s1


name: Carbobenzoxyphenylalanine
cas: 1161-13-3
chemspiderid: 5910
dtxsid: DTXSID30151276
formula: C17H17N1O4
inchikey: RRONHWAVOYADJL-HNNXBMFYSA-N
norman_susdat_id: NS00023756
pubchem_cid: 70878
smiles: OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
inchi:
InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1


name: Sulfatolamide
cas: 1161-88-2
chebiid: CHEBI:32165
formula: C7H10N2O2S.C7H9N3O2S2
inchikey: ZLYHTQKHXIVMLY-UHFFFAOYSA-N
norman_susdat_id: NS00100276
smiles: NCc1ccc(cc1)S(=O)(=O)N.NC(=S)NS(=O)(=O)c2ccc(N)cc2
inchi:
InChI=1/C7H9N3O2S2.C7H10N2O2S/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13;8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,8H2,(H3,9,10,13);1-4H,5,8H2,(H2,9,10,11)


name: Phosphine, 1,3-propanediylbis[bis(2-methoxyphenyl)-
cas: 116163-96-3
chemspiderid: 164533
dtxsid: DTXSID7073806
formula: C31H34O4P2
inchikey: SXXPTCXIFIOPQF-UHFFFAOYSA-N
norman_susdat_id: NS00004155
pubchem_cid: 189376
smiles: COc1ccccc1P(CCCP(c1ccccc1OC)c1ccccc1OC)c1ccccc1OC
inchi:
InChI=1S/C31H34O4P2/c1-32-24-14-5-9-18-28(24)36(29-19-10-6-15-25(29)33-2)22-13-23-37(30-20-11-7-16-26(30)34-3)31-21-12-8-17-27(31)35-4/h5-12,14-21H,13,22-23H2,1-4H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoropentacosane
cas: 116177-47-0
dtxsid: DTXSID80895436
formula: C25H27F25
inchikey: GZEBVBMBNYOLPJ-UHFFFAOYSA-N
norman_susdat_id: NS00111736
smiles: CCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C25H27F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)22(42,43)23(44,45)24(46,47)25(48,49)50/h2-13H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoroheptacosane
cas: 116177-48-1
dtxsid: DTXSID60895439
formula: C27H31F25
inchikey: COFYVQNPCJQXFJ-UHFFFAOYSA-N
norman_susdat_id: NS00111043
inchi:
InChI=1S/C27H31F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)22(40,41)23(42,43)24(44,45)25(46,47)26(48,49)27(50,51)52/h2-15H2,1H3

smiles:
CCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohexadecane
cas: 116177-54-9
dtxsid: DTXSID70895288
formula: C16H13F21
inchikey: SPEXSSXGHMMEEU-UHFFFAOYSA-N
norman_susdat_id: NS00111389
smiles: CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C16H13F21/c1-2-3-4-5-6-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h2-6H2,1H3


name: Dodecyl a-d-maltopyranoside
cas: 116183-64-3
formula: C24H46O11
inchikey: NLEBIOOXCVAHBD-YHBSTRCHSA-N
norman_susdat_id: NS00071062
pubchem_cid: 445456
smiles: CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
inchi:
InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23+,24-/m1/s1


name: Ammonium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoate
cas: 1161-87-6
formula: C11H2F20O2.H3N
inchikey: IFECPNPXOCVGRS-UHFFFAOYSA-N
norman_susdat_id: NS00081455
smiles: [NH4+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
inchi:
InChI=1/C11H2F20O2.H3N/c12-1(13)3(14,15)5(18,19)7(22,23)9(26,27)11(30,31)10(28,29)8(24,25)6(20,21)4(16,17)2(32)33;/h1H,(H,32,33);1H3


cas: 1161917-33-4
dtxsid: DTXSID10896158
formula: C24H21F21O3S
inchikey: VQOJLJBNCWMMCA-UHFFFAOYSA-N
norman_susdat_id: NS00109394
smiles: CCCCCCOc1ccc(cc1)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
name:
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecane-1-sulfonyl)-4-(hexyloxy)benzene

inchi:
InChI=1S/C24H21F21O3S/c1-2-3-4-5-11-48-13-6-8-14(9-7-13)49(46,47)12-10-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h6-9H,2-5,10-12H2,1H3


name: 6-Methoxyquinolin-4-yl nonafluorobutane-1-sulfonate
cas: 1161941-02-1
dtxsid: DTXSID60896224
formula: C14H8F9NO4S
inchikey: QONUGHHHTUJULH-UHFFFAOYSA-N
norman_susdat_id: NS00111107
smiles: COc1ccc2nccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c1
inchi:
InChI=1S/C14H8F9NO4S/c1-27-7-2-3-9-8(6-7)10(4-5-24-9)28-29(25,26)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-6H,1H3


name: Acetoxytriphenylplumbane
cas: 1162-06-7
formula: C20H18O2Pb
inchikey: UXLLXTLQVAJJIB-UHFFFAOYSA-M
norman_susdat_id: NS00081527
smiles: CC(=O)O[Pb](c1ccccc1)(c2ccccc2)c3ccccc3
inchi:
InChI=1/3C6H5.C2H4O2.Pb/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1/rC20H18O2Pb/c1-17(21)22-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3


name: 3-ß-hydroxypregna-5,16-dien-20-one
cas: 1162-53-4
chebiid: CHEBI:27486
formula: C21H30O2
inchikey: YLFRRPUBVUAHSR-RRPFGEQOSA-N
norman_susdat_id: NS00045493
pubchem_cid: 92871
smiles: O=C(C1=CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C
inchi:
InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3


name: Aflatoxin B1
cas: 1162-65-8
chebiid: CHEBI:2504
chemspiderid: 162470
dtxsid: DTXSID9020035
formula: C17H12O6
inchikey: OQIQSTLJSLGHID-WNWIJWBNSA-N
norman_susdat_id: NS00000079
pubchem_cid: 186907
smiles: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
inchi:
InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1


cas: 116242-27-4
formula: C11H15NO4
norman_susdat_id: NS00101595
name:
Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.'-[[(4-carboxyphenyl)imino]di-2,1-ethanediyl]bis[.omega.-hydroxy-, ester with .alpha.-hydro-.omega.-hydroxypoly(oxy-1,2-ethanediyl) (1:1)


name: Perfluoroperhydrobenzyl tetralin
cas: 116265-66-8
chemspiderid: 21390583
dtxsid: DTXSID40881335
formula: C17F30
inchikey: DFGLLDMCDAKADU-UHFFFAOYSA-N
norman_susdat_id: NS00018743
pubchem_cid: 14474513
inchi:
InChI=1S/C17F30/c18-1-2(19,9(30,31)14(40,41)13(38,39)8(1,28)29)7(26,27)10(32,33)3(20,5(1,22)23)6(24,25)4(21)11(34,35)15(42,43)17(46,47)16(44,45)12(4,36)37

smiles:
FC(F)(C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F


name: Clemizole hydrochloride
cas: 1163-36-6
chebiid: CHEBI:31409
formula: C19H20ClN3.ClH
inchikey: DNFMJYXRIMLMBZ-UHFFFAOYSA-N
norman_susdat_id: NS00081487
smiles: Cl.Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1
inchi:
InChI=1/C19H20ClN3.ClH/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;/h1-2,5-10H,3-4,11-14H2;1H


name: 1-benzyl-3-ethyl-6,7-dimethoxyisoquinolinium chloride
cas: 1163-37-7
formula: C20H21NO2.ClH
inchikey: DULZSDGCXSLVAQ-UHFFFAOYSA-N
norman_susdat_id: NS00081488
smiles: [Cl-].CCc1cc2cc(OC)c(OC)cc2c(Cc3ccccc3)[nH+]1
inchi:
InChI=1/C20H21NO2.ClH/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14;/h5-9,11-13H,4,10H2,1-3H3;1H


name: 2-(N-Phenylcarbamoyl)-3-naphthyl acetate
cas: 1163-67-3
chemspiderid: 86709
dtxsid: DTXSID00151344
formula: C19H15N1O3
inchikey: CVJGNNYDVQYHEO-UHFFFAOYSA-N
norman_susdat_id: NS00023757
pubchem_cid: 96045
smiles: CC(=O)Oc1c(cc2ccccc2c1)C(=O)Nc1ccccc1
inchi:
InChI=1S/C19H15NO3/c1-13(21)23-18-12-15-8-6-5-7-14(15)11-17(18)19(22)20-16-9-3-2-4-10-16/h2-12H,1H3,(H,20,22)


name: Pubescenine
cas: 116339-93-6
chemspiderid: 101712483
formula: C26H41NO8
inchikey: HINPWIIQKPVUTQ-RSVFADDUSA-N
norman_susdat_id: NS00094362
smiles:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC)O)O)O)COC


name: Fumonisin B1
cas: 116355-83-0
chemspiderid: 56109
dtxsid: DTXSID6020644
formula: C34H59N1O15
inchikey: UVBUBMSSQKOIBE-UHFFFAOYSA-N
norman_susdat_id: NS00000145
pubchem_cid: 3431
smiles: CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
inchi:
InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)


name: Fumonisin B2
cas: 116355-84-1
chemspiderid: 3314
dtxsid: DTXSID80891857
formula: C34H59N1O14
inchikey: UXDPXZQHTDAXOZ-UHFFFAOYSA-N
norman_susdat_id: NS00000146
pubchem_cid: 3432
smiles: O=C(O)CC(C(=O)O)CC(=O)OC(C(C)CCCC)C(OC(=O)CC(C(=O)O)CC(=O)O)CC(C)CCCCCCC(O)CC(O)C(N)C
inchi:
InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)


cas: 1163733-25-2
dtxsid: DTXSID40882948
norman_susdat_id: NS00110317
name:
Ethanesulfonyl fluoride, 1,1,2,2-tetrafluoro-2-[(1,2,2-trifluoroethenyl)oxy]-, polymer with 1,1,2,2-tetrafluoroethene, hydrolyzed


name: 2-benziloyloxyethylethyldimethylammonium chloride
cas: 1164-38-1
dtxsid: DTXSID60922037
formula: C20H26NO3
inchikey: TVCAZGSWNBZVJN-UHFFFAOYSA-M
norman_susdat_id: NS00045983
pubchem_cid: 14415
smiles: [Cl-].O=C(OCC[N+](C)(C)CC)C(O)(C=1C=CC=CC1)C=2C=CC=CC2
inchi:
InChI=1/C20H26NO3.ClH/c1-4-21(2,3)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,4,15-16H2,1-3H3;1H/q+1;/p-1


name: 1-Benzyl-4-(p-toluidino)piperidine-4-carboxamide
cas: 1164-72-3
chemspiderid: 64047
dtxsid: DTXSID20151386
formula: C20H25N3O1
inchikey: FTCXTANXUNVWNR-UHFFFAOYSA-N
norman_susdat_id: NS00023758
pubchem_cid: 70884
smiles: Cc1ccc(NC2(CCN(Cc3ccccc3)CC2)C(=O)N)cc1
inchi:
InChI=1S/C20H25N3O/c1-16-7-9-18(10-8-16)22-20(19(21)24)11-13-23(14-12-20)15-17-5-3-2-4-6-17/h2-10,22H,11-15H2,1H3,(H2,21,24)


name: 2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,?.0¹¹,¹?]heptadecan-14-yl acetate
cas: 1164-91-6
dtxsid: DTXSID90922040
formula: C21H32O3
inchikey: ILCTUFVQFCIIDS-NGFSFWIMSA-N
norman_susdat_id: NS00069043
pubchem_cid: 11809740
smiles: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17-,18-,19-,20-,21-/m0/s1


name: 17 beta-Acetoxy-5 alpha-androstan-3-one
cas: 1164-92-7
chemspiderid: 195027
dtxsid: DTXSID50893661
formula: C21H32O3
inchikey: ILCTUFVQFCIIDS-KRUBMYLRSA-N
norman_susdat_id: NS00001513
pubchem_cid: 224447
smiles: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17+,18+,19+,20+,21+/m1/s1


name: Androsterone acetate
cas: 1164-95-0
dtxsid: DTXSID50922041
formula: C21H32O3
inchikey: FDCINQSOYQUNKB-XVYLQWLCSA-N
norman_susdat_id: NS00045984
pubchem_cid: 101996
smiles: O=C(OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1)C
inchi:
InChI=1/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h14-18H,4-12H2,1-3H3


name: 4-chloro-17ß-hydroxyestr-4-en-3-one 17-acetate
cas: 1164-99-4
dtxsid: DTXSID10922042
formula: C20H27ClO3
inchikey: FNMAFGQVNCRKGS-JZQWUOKRSA-N
norman_susdat_id: NS00045494
pubchem_cid: 101462
smiles: O=C(OC1CCC2C3CCC4=C(Cl)C(=O)CCC4C3CCC12C)C
inchi:
InChI=1/C20H27ClO3/c1-11(22)24-18-8-6-16-14-3-4-15-12(5-7-17(23)19(15)21)13(14)9-10-20(16,18)2/h12-14,16,18H,3-10H2,1-2H3


name: N'-[(2E)-5,5,6,6,7,7,7-Heptafluoro-4-oxohept-2-en-2-yl]-3-methoxybenzohydrazide
cas: 1164461-08-8
dtxsid: DTXSID00896248
formula: C15H13F7N2O3
inchikey: KNTVPOWEBPJFKR-SOFGYWHQSA-N
norman_susdat_id: NS00109040
smiles: COc1cccc(c1)C(=O)NNC(C)=CC(=O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C15H13F7N2O3/c1-8(6-11(25)13(16,17)14(18,19)15(20,21)22)23-24-12(26)9-4-3-5-10(7-9)27-2/h3-7,23H,1-2H3,(H,24,26)/b8-6+


name: Corgard
cas: 1164498-31-0
chebiid: CHEBI:60917
dtxsid: DTXSID60860586
formula: C17H27NO4
inchikey: VWPOSFSPZNDTMJ-YUELXQCFSA-N
norman_susdat_id: NS00069263
pubchem_cid: 7048578
smiles: CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2
inchi:
InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15+/m1/s1


name: Thiofentanyl
cas: 1165-22-6
chebiid: CHEBI:61099
dtxsid: DTXSID00151400
formula: C20H26N2OS
inchikey: YMRFZDHYDKZXPA-UHFFFAOYSA-N
norman_susdat_id: NS00067953
smiles: CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1)C1=CC=CC=C1
inchi:
InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3


name: (20R)-5ß-pregnane-3a,17,20-triol
cas: 1165-28-2
formula: C21H36O3
inchikey: SCPADBBISMMJAW-OYMMSLOLSA-N
norman_susdat_id: NS00081489
smiles: C[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3


name: Aflatoxin G1
cas: 1165-39-5
chemspiderid: 13775
dtxsid: DTXSID6040959
formula: C17H12O7
inchikey: XWIYFDMXXLINPU-UHFFFAOYSA-N
norman_susdat_id: NS00002461
pubchem_cid: 14421
smiles: COc1cc2OC3OC=CC3c2c2oc(=O)c3C(=O)OCCc3c12
inchi:
InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3


name: Dimefline
cas: 1165-48-6
chebiid: CHEBI:135374
dtxsid: DTXSID0048268
formula: C20H21NO3
inchikey: ZXFQRFXLFWWKLX-UHFFFAOYSA-N
norman_susdat_id: NS00045985
pubchem_cid: 3078
smiles: O=C1C2=CC=C(OC)C(=C2OC(C=3C=CC=CC3)=C1C)CN(C)C
inchi:
InChI=1/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3


name: N-Ethyl-N-(perfluoro-1-oxoheptyl)-glycine sodium salt
cas: 116537-74-7
dtxsid: DTXSID90893322
formula: C11H7F13NNaO3
inchikey: ZOOJIVOKCYLKGP-UHFFFAOYSA-M
norman_susdat_id: NS00112048
smiles: [Na+].CCN(CC([O-])=O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11H8F13NO3.Na/c1-2-25(3-4(26)27)5(28)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24;/h2-3H2,1H3,(H,26,27);/q;+1/p-1


name: Duloxetine
cas: 116539-59-4
chebiid: CHEBI:36795
chemspiderid: 54822
dtxsid: DTXSID6048385
formula: C18H19N1O1S1
inchikey: ZEUITGRIYCTCEM-KRWDZBQOSA-N
norman_susdat_id: NS00008615
pubchem_cid: 60835
smiles: CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
inchi:
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1


name: 4-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
cas: 1165910-22-4
dtxsid: DTXSID10657620
formula: C14H12F6N2O
inchikey: OPSIVAKKLQRWKC-VXGBXAGGSA-N
norman_susdat_id: NS00073090
pubchem_cid: 44137686
smiles: N#Cc1ccc(N2CCC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F
inchi:
InChI=1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2/t11-,12-/m1/s1


name: 1-(2,4-dihydroxyphenyl)ethan-1-one (2,4-dinitrophenyl)hydrazone
cas: 1166-12-7
formula: C14H14N4O6
inchikey: AXYZBIJYZKKFRR-UHFFFAOYSA-N
norman_susdat_id: NS00045495
pubchem_cid: NA
smiles: O=[N+]([O-])C1=CC=C(NN=C(C2=CC=C(O)C=C2O)C)C(=C1)[N+](=O)[O-]
inchi:
InChI=1/C14H12N4O6/c1-8(11-4-3-10(19)7-14(11)20)15-16-12-5-2-9(17(21)22)6-13(12)18(23)24/h2-7,16,19-20H,1H3


name: Tetramethrin [(1R)-trans isomer]
cas: 1166-46-7
chemspiderid: 22780
dtxsid: DTXSID4058289
formula: C19H25N1O4
inchikey: CXBMCYHAMVGWJQ-CABCVRRESA-N
norman_susdat_id: NS00007969
pubchem_cid: 24365
smiles: CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
inchi:
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m1/s1


name: Lauryl gallate
cas: 1166-52-5
chebiid: CHEBI:175304
chemspiderid: 13777
dtxsid: DTXSID0048189
formula: C19H30O5
inchikey: RPWFJAMTCNSJKK-UHFFFAOYSA-N
norman_susdat_id: NS00013651
pubchem_cid: 14425
smiles: CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
inchi:
InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3


name: LTX-109
cas: 1166254-80-3
chebiid: CHEBI:77752
dtxsid: DTXSID20151467
formula: C43H69N11O3
inchikey: ZVOYWSKEBVVLGW-ZDCRTTOTSA-N
norman_susdat_id: NS00073054
pubchem_cid: 25242323
inchi:
InChI=1S/C43H69N11O3/c1-41(2,3)27-23-28-29(35(43(7,8)9)54-34(28)30(24-27)42(4,5)6)25-33(53-36(55)31(44)17-13-20-50-39(45)46)38(57)52-32(18-14-21-51-40(47)48)37(56)49-22-19-26-15-11-10-12-16-26/h10-12,15-16,23-24,31-33,54H,13-14,17-22,25,44H2,1-9H3,(H,49,56)(H,52,57)(H,53,55)(H4,45,46,50)(H4,47,48,51)/t31-,32-,33-/m0/s1

smiles:
CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1


name: Mibefradil
cas: 116644-53-2
chebiid: CHEBI:6920
chemspiderid: 54673
dtxsid: DTXSID1023318
formula: C29H38F1N3O3
inchikey: HBNPJJILLOYFJU-VMPREFPWSA-N
norman_susdat_id: NS00001714
pubchem_cid: 60663
smiles: COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
inchi:
InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1


name: Ramatroban
cas: 116649-85-5
chebiid: CHEBI:32087
dtxsid: DTXSID1046685
formula: C21H21FN2O4S
inchikey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
norman_susdat_id: NS00069216
pubchem_cid: 123879
smiles: O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
inchi:
InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1


name: Novaluron
cas: 116714-46-6
chebiid: CHEBI:39385
chemspiderid: 84442
dtxsid: DTXSID5034773
formula: C17H9Cl1F8N2O4
inchikey: NJPPVKZQTLUDBO-UHFFFAOYSA-N
norman_susdat_id: NS00003651
pubchem_cid: 93541
smiles: FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
inchi:
InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)


name: O,O-tert-butyl O-docosyl monoperoxyoxalate
cas: 116753-76-5
chemspiderid: NA
formula: C28H54O5
inchikey: LWNKIXBLUXUHDO-UHFFFAOYSA-N
norman_susdat_id: NS00009567
pubchem_cid: 118987278
smiles: CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=O)OOCCCC
inchi:
InChI=1S/C28H54O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-27(29)28(30)33-32-26-6-4-2/h3-26H2,1-2H3


name: MK-0249
cas: 1167574-41-5
dtxsid: DTXSID70151492
formula: C23H24F3N3O2
inchikey: DDDZBLNULGDPGA-UHFFFAOYSA-N
norman_susdat_id: NS00072237
pubchem_cid: 11697697
smiles: Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
inchi:
InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3


name: 4-nitrophenyl N-[(phenylmethoxy)carbonyl]-L-alaninate
cas: 1168-87-2
dtxsid: DTXSID10922168
formula: C17H17N2O6
inchikey: SXWWICLSRXPNNW-LBPRGKRZSA-N
norman_susdat_id: NS00046025
pubchem_cid: 7021878
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])C
inchi:
InChI=1/C17H16N2O6/c1-12(18-17(21)24-11-13-5-3-2-4-6-13)16(20)25-15-9-7-14(8-10-15)19(22)23/h2-10,12H,11H2,1H3,(H,18,21)


name: 5-[(2-fluoro-4-iodophenyl)amino]-n-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide
cas: 1168091-68-6
chebiid: CHEBI:167659
formula: C16H14FIN4O3
inchikey: RFWVETIZUQEJEF-UHFFFAOYSA-N
norman_susdat_id: NS00072575
pubchem_cid: 42642654
smiles: O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F
inchi:
InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)


name: (S)-N,N-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
cas: 116817-12-0
chemspiderid: 7993962
dtxsid: DTXSID60431290
formula: C19H21N1O1S1
inchikey: JFTURWWGPMTABQ-UHFFFAOYSA-N
norman_susdat_id: NS00001093
pubchem_cid: 9818212
smiles: CN(C)CCC(Oc1cccc2ccccc12)c1cccs1
inchi:
InChI=1S/C19H21NOS/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1


name: Testosterone isobutyrate
cas: 1169-49-9
chemspiderid: 83194
dtxsid: DTXSID70151573
formula: C23H34O3
inchikey: PYHZLMFTKOTWGQ-WAUHAFJUSA-N
norman_susdat_id: NS00023768
pubchem_cid: 92149
smiles: CC(C)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C23H34O3/c1-14(2)21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,3)19(17)10-12-23(18,20)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1


name: Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-
cas: 1169-70-6
chemspiderid: 539764
dtxsid: DTXSID30347410
formula: C23H30N2O1
inchikey: QQOMYEQLWQJRKK-UHFFFAOYSA-N
norman_susdat_id: NS00017195
pubchem_cid: 621174
smiles: CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
inchi:
InChI=1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3


name: Quinestradol
cas: 1169-79-5
chebiid: CHEBI:135506
dtxsid: DTXSID30878638
formula: C23H32O3
inchikey: ODYKCPYPRCJXLY-PZORDLPLSA-N
norman_susdat_id: NS00045485
pubchem_cid: 14626804
smiles: OC1CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC2(C)C1O
inchi:
InChI=1/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3


name: Cyclohexyl 2-ethylhexyl phthalate
cas: 1169-98-8
dtxsid: DTXSID70922205
formula: C22H32O4
inchikey: GULVUHANCCJWSS-UHFFFAOYSA-N
norman_susdat_id: NS00045486
pubchem_cid: 102570
smiles: O=C(OCC(CC)CCCC)C=1C=CC=CC1C(=O)OC2CCCCC2
inchi:
InChI=1/C22H32O4/c1-3-5-11-17(4-2)16-25-21(23)19-14-9-10-15-20(19)22(24)26-18-12-7-6-8-13-18/h9-10,14-15,17-18H,3-8,11-13,16H2,1-2H3


cas: 116912-62-0
inchikey: HSFAWUHLKHOAMS-OIKWETICSA-I
norman_susdat_id: NS00078723
name:
tetrasodium [5-((4-amino-6-chloro-1,3,5-triazin-2-yl)amino)-2-((2-hydroxy-3,5-disulfonatophenylazo)-2-sulfonatobenzylidenehydrazino)benzoate]copper(II)

smiles:
c7(N)nc(Nc6cc5C([O-][Cu++]24[O-]c1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc1N2=N[C-](c3ccccc3S([O-])(=O)=O)N=N4c5cc6)=O)nc(Cl)n7.[Na+].[Na+].[Na+].[Na+]


name: Vidupiprant
cas: 1169483-24-2
dtxsid: DTXSID40151606
formula: C28H27Cl2FN2O6S
inchikey: PFWVGKROPKKEDW-UHFFFAOYSA-N
norman_susdat_id: NS00072570
pubchem_cid: 42641863
smiles: CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
inchi:
InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)


name: Xl 413 hydrochloride
cas: 1169558-38-6
formula: C14H12ClN3O2
inchikey: JJWLXRKVUJDJKG-VIFPVBQESA-N
norman_susdat_id: NS00072995
smiles: Oc1nc([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
inchi:
InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1


name: Saridegib
cas: 1169829-40-6
dtxsid: DTXSID40146032
formula: C29H48N2O3S
inchikey: HZLFFNCLTRVYJG-WWGOJCOQSA-N
norman_susdat_id: NS00072543
pubchem_cid: 25027363
inchi:
InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1

smiles:
CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@]34C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C


name: 9,10-Anthracenedione, 1,5-bis[(9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]-
cas: 117-03-3
chemspiderid: 8021
dtxsid: DTXSID6059443
formula: C42H22N2O6
inchikey: DGJRQADQCOOLLL-UHFFFAOYSA-N
norman_susdat_id: NS00023771
pubchem_cid: 8324
smiles: O=C1c2cccc(Nc3cccc4c3C(=O)c3cccc(Nc5cccc6c5C(=O)c5c(cccc5)C6=O)c3C4=O)c2C(=O)c2c1cccc2
inchi:
InChI=1S/C42H22N2O6/c45-37-21-9-1-3-11-23(21)39(47)33-25(37)13-5-17-29(33)43-31-19-7-15-27-35(31)41(49)28-16-8-20-32(36(28)42(27)50)44-30-18-6-14-26-34(30)40(48)24-12-4-2-10-22(24)38(26)46/h1-20,43-44H


name: Benzamide, N-(5-chloro-9,10-dihydro-9,10-dioxo-1-anthracenyl)-
cas: 117-05-5
chemspiderid: 8022
dtxsid: DTXSID1059444
formula: C21H12Cl1N1O3
inchikey: VDCUNNJIPITONP-UHFFFAOYSA-N
norman_susdat_id: NS00023772
pubchem_cid: 8325
smiles: Clc1cccc2c1C(=O)c1cccc(NC(=O)c3ccccc3)c1C2=O
inchi:
InChI=1S/C21H12ClNO3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h1-11H,(H,23,26)


name: Benzamide, N-(5-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)-
cas: 117-06-6
chemspiderid: 60367
dtxsid: DTXSID6059445
formula: C21H14N2O3
inchikey: FWEQPMZEKHHFTB-UHFFFAOYSA-N
norman_susdat_id: NS00023773
pubchem_cid: 67011
smiles: Nc1cccc2c1C(=O)c1c(c(NC(=O)c3ccccc3)ccc1)C2=O
inchi:
InChI=1S/C21H14N2O3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h1-11H,22H2,(H,23,26)


name: 5-Amino-8-bromo-9,10-dihydro-9,10-dioxoanthracene-1,6-disulphonic acid
cas: 117-13-5
chemspiderid: 60369
dtxsid: DTXSID50151652
formula: C14H8Br1N1O8S2
inchikey: OEBFYWPAABOJCP-UHFFFAOYSA-N
norman_susdat_id: NS00023776
pubchem_cid: 67013
smiles: Nc1c(cc(Br)c2c1C(=O)c1cccc(c1C2=O)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C14H8BrNO8S2/c15-6-4-8(26(22,23)24)12(16)11-10(6)14(18)9-5(13(11)17)2-1-3-7(9)25(19,20)21/h1-4H,16H2,(H,19,20,21)(H,22,23,24)


name: 1,5-Anthracenedisulfonic acid, 9,10-dihydro-9,10-dioxo-
cas: 117-14-6
chemspiderid: 8026
dtxsid: DTXSID1059448
formula: C14H8O8S2
inchikey: OZTBHAGJSKTDGM-UHFFFAOYSA-N
norman_susdat_id: NS00023777
pubchem_cid: 8329
smiles: OS(=O)(=O)c1cccc2c1C(=O)c1cccc(c1C2=O)S(=O)(=O)O
inchi:
InChI=1S/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)8-4-2-6-10(12(8)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)


name: 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-[[4'-[(4-hydroxyphenyl)azo][1,1'-biphenyl]-4-yl]azo]-
cas: 117-32-8
dtxsid: DTXSID0059451
formula: C30H24N4O8S2
inchikey: PBPHWMOIKUMCRJ-UHFFFAOYSA-N
norman_susdat_id: NS00041286
pubchem_cid: 67017
smiles: O=S(=O)(O)C1=CC2=CC=C(O)C(N=NC3=CC=C(C=C3C)C=4C=CC(N=NC5=CC=C(O)C=C5)=C(C4)C)=C2C(=C1)S(=O)(=O)O
inchi:
InChI=1/C30H24N4O8S2/c1-17-13-19(3-10-25(17)32-31-22-6-8-23(35)9-7-22)20-4-11-26(18(2)14-20)33-34-30-27(36)12-5-21-15-24(43(37,38)39)16-28(29(21)30)44(40,41)42/h3-16,35-36H,1-2H3,(H,37,38,39)(H,40,41,42)


name: 7-hydroxy-8-[[4'-[(4-hydroxyphenyl)azo][1,1'-biphenyl]-4-yl]azo]naphthalene-1,3-disulphonic acid
cas: 117-33-9
dtxsid: DTXSID5059452
formula: C28H20N4O8S2
inchikey: GWPGBRYJVGKLHH-UHFFFAOYSA-N
norman_susdat_id: NS00041736
pubchem_cid: 67018
smiles: O=S(=O)(O)C1=CC2=CC=C(O)C(N=NC3=CC=C(C=C3)C=4C=CC(N=NC5=CC=C(O)C=C5)=CC4)=C2C(=C1)S(=O)(=O)O
inchi:
InChI=1/C28H20N4O8S2/c33-23-12-10-22(11-13-23)30-29-20-6-1-17(2-7-20)18-3-8-21(9-4-18)31-32-28-25(34)14-5-19-15-24(41(35,36)37)16-26(27(19)28)42(38,39)40/h1-16,33-34H,(H,35,36,37)(H,38,39,40)


name: Sulfamidopyrin
cas: 117-38-4
chemspiderid: 18065
formula: C12H15N3O4S1
inchikey: VRESBCAKEFFDQB-UHFFFAOYSA-N
norman_susdat_id: NS00010503
pubchem_cid: 19145
smiles: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCS(=O)(=O)O
inchi:
InChI=1S/C12H15N3O4S/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3,(H,17,18,19)


name: 1,3,6-Naphthalenetrisulfonic acid, 8-amino-
cas: 117-42-0
chemspiderid: 58477
dtxsid: DTXSID5059454
formula: C10H9N1O9S3
inchikey: UBDHSURDYAETAL-UHFFFAOYSA-N
norman_susdat_id: NS00023784
pubchem_cid: 64951
smiles: Nc1c2c(cc(c1)S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C10H9NO9S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)


name: 1,6-Naphthalenedisulfonic acid, 8-hydroxy-
cas: 117-43-1
chemspiderid: 60373
dtxsid: DTXSID0059455
formula: C10H8O7S2
inchikey: XQAFHGXXHIZSGZ-UHFFFAOYSA-N
norman_susdat_id: NS00023785
pubchem_cid: 67019
smiles: Oc1c2c(cccc2S(=O)(=O)O)cc(c1)S(=O)(=O)O
inchi:
InChI=1S/C10H8O7S2/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)


name: 2,7-Naphthalenedisulfonic acid, 4-[(4-amino-5-methoxy-2-methylphenyl)azo]-5-[(phenylsulfonyl)oxy]-
cas: 117-44-2
chemspiderid: 60374
dtxsid: DTXSID5059456
formula: C24H21N3O10S3
inchikey: QEYCCMMMEKIJFH-UHFFFAOYSA-N
norman_susdat_id: NS00023786
pubchem_cid: 67020
smiles: COc1c(N)cc(C)c(c1)N=Nc1cc(cc2cc(cc(OS(=O)(=O)c3ccccc3)c12)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C24H21N3O10S3/c1-14-8-19(25)22(36-2)13-20(14)26-27-21-11-17(38(28,29)30)9-15-10-18(39(31,32)33)12-23(24(15)21)37-40(34,35)16-6-4-3-5-7-16/h3-13H,25H2,1-2H3,(H,28,29,30)(H,31,32,33)/b27-26+


cas: 117-45-3
formula: C34H27N5O17S5
inchikey: ZATSCOAQBZUOPT-UHFFFAOYSA-N
norman_susdat_id: NS00041753
pubchem_cid: 67021
name:
5-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[8-[(phenylsulphonyl)oxy]-3,6-disulpho-1-naphthyl]azo]phenyl]azo]naphthalene-2,7-disulphonic acid

inchi:
InChI=1/C34H27N5O17S5/c1-17-8-26(37-39-33-30(60(50,51)52)12-19-11-21(57(41,42)43)13-24(35)31(19)34(33)40)28(55-2)16-25(17)36-38-27-14-22(58(44,45)46)9-18-10-23(59(47,48)49)15-29(32(18)27)56-61(53,54)20-6-4-3-5-7-20/h3-16,40H,35H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)

smiles:
O=S(=O)(O)C=1C=C(N=NC=2C=C(OC)C(N=NC3=C(O)C4=C(N)C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)=CC2C)C5=C(OS(=O)(=O)C=6C=CC=CC6)C=C(C=C5C1)S(=O)(=O)O


name: 2,7-Naphthalenedisulfonic acid, 4-(benzoylamino)-5-hydroxy-
cas: 117-46-4
chemspiderid: 60375
dtxsid: DTXSID0059457
formula: C17H13N1O8S2
inchikey: RKKZDGOUSIOSIY-UHFFFAOYSA-N
norman_susdat_id: NS00023787
pubchem_cid: 67022
smiles: Oc1c2c(NC(=O)c3ccccc3)cc(cc2cc(c1)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C17H13NO8S2/c19-15-9-13(28(24,25)26)7-11-6-12(27(21,22)23)8-14(16(11)15)18-17(20)10-4-2-1-3-5-10/h1-9,19H,(H,18,20)(H,21,22,23)(H,24,25,26)


name: Synhexyl
cas: 117-51-1
chemspiderid: 8031
formula: C22H32O2
inchikey: OORFXDSWECAQLI-UHFFFAOYSA-N
norman_susdat_id: NS00114112
pubchem_cid: 8334
smiles: CCCCCCC1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(C)C)O
inchi:
InChI=1S/C22H32O2/c1-5-6-7-8-9-16-13-19(23)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h13-15,23H,5-12H2,1-4H3


name: Coumafuryl
cas: 117-52-2
chebiid: CHEBI:81858
chemspiderid: 8032
dtxsid: DTXSID3041798
formula: C17H14O5
inchikey: JFIXKFSJCQNGEK-UHFFFAOYSA-N
norman_susdat_id: NS00000511
pubchem_cid: 54689800
smiles: O=C(C)CC(C=1C(=O)c2c(OC=1O)cccc2)c3occc3
inchi:
InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3


name: 1,5-Naphthalenedisulfonic acid, 4-amino-
cas: 117-55-5
chemspiderid: 8033
dtxsid: DTXSID70151654
formula: C10H9N1O6S2
inchikey: PHZVGKMVVKFBCX-UHFFFAOYSA-N
norman_susdat_id: NS00023790
pubchem_cid: 8336
smiles: Nc1c2c(cccc2S(=O)(=O)O)c(cc1)S(=O)(=O)O
inchi:
InChI=1S/C10H9NO6S2/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)


name: 1-Naphthol-4,8-disulfonic acid
cas: 117-56-6
chemspiderid: 60376
dtxsid: DTXSID30151655
formula: C10H8O7S2
inchikey: XIQKALDENTUXBY-UHFFFAOYSA-N
norman_susdat_id: NS00023791
pubchem_cid: 67023
smiles: Oc1c2c(cccc2S(=O)(=O)O)c(cc1)S(=O)(=O)O
inchi:
InChI=1S/C10H8O7S2/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)


name: 2,2'-Benzidinedisulfonic acid
cas: 117-61-3
chemspiderid: 8034
dtxsid: DTXSID3024572
formula: C12H12N2O6S2
inchikey: MBJAPGAZEWPEFB-UHFFFAOYSA-N
norman_susdat_id: NS00002417
pubchem_cid: 8337
smiles: Nc1ccc(-c2ccc(N)cc2S(O)(=O)=O)c(c1)S(O)(=O)=O
inchi:
InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)


name: 2-Aminonaphthalene-1,5-disulfonic acid
cas: 117-62-4
chemspiderid: 8035
dtxsid: DTXSID0045040
formula: C10H9N1O6S2
inchikey: YAIKCRUPEVOINQ-UHFFFAOYSA-N
norman_susdat_id: NS00006911
pubchem_cid: 8338
smiles: Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O
inchi:
InChI=1S/C10H9NO6S2/c11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)


name: Guanosine 3'-(dihydrogen phosphate)
cas: 117-68-0
dtxsid: DTXSID70904627
formula: C10H14N5O8P
inchikey: ZDPUTNZENXVHJC-UHFFFAOYSA-N
norman_susdat_id: NS00041755
pubchem_cid: NA
smiles: O=C1NC(=N)NC2=C1N=CN2C3OC(CO)C(OP(=O)(O)O)C3O
inchi:
InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)


name: 4-[(6-amino-1-hydroxy-3-sulpho-2-naphthyl)azo]-3-hydroxy-7-nitronaphthalene-1-sulphonic acid
cas: 117-69-1
formula: C20H15N4O10S2
inchikey: SFBLUULLOPIYCB-UHFFFAOYSA-N
norman_susdat_id: NS00041756
pubchem_cid: 135565762
smiles: O=[N+]([O-])C1=CC=C2C(N=NC=3C(O)=C4C=CC(N)=CC4=CC3S(=O)(=O)O)=C(O)C=C(C2=C1)S(=O)(=O)O
inchi:
InChI=1/C20H14N4O10S2/c21-10-1-3-12-9(5-10)6-17(36(32,33)34)19(20(12)26)23-22-18-13-4-2-11(24(27)28)7-14(13)16(8-15(18)25)35(29,30)31/h1-8,25-26H,21H2,(H,29,30,31)(H,32,33,34)


name: Di(2-ethylhexyl)phthalate (DEHP)
cas: 117-81-7
chebiid: CHEBI:17747
chemspiderid: 19952874
dtxsid: DTXSID5020607
formula: C24H38O4
inchikey: BJQHLKABXJIVAM-UHFFFAOYSA-N
norman_susdat_id: NS00010909
pubchem_cid: 15764573
smiles: CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC
eea_notation: CAS_117-81-7
inchi:
InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3


name: Bis(2-butoxyethyl) phthalate
cas: 117-83-9
chebiid: CHEBI:79937
chemspiderid: 8042
dtxsid: DTXSID9047174
formula: C20H30O6
inchikey: CMCJNODIWQEOAI-UHFFFAOYSA-N
norman_susdat_id: NS00015589
pubchem_cid: 8345
smiles: CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC
inchi:
InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3


name: Bis-(2-ethylhexyl) phthalate
cas: 117-84-0
chebiid: CHEBI:17747
chemspiderid: 21106505
formula: C24H38O4
inchikey: BJQHLKABXJIVAM-UHFFFAOYSA-N
norman_susdat_id: NS00010309
pubchem_cid: 8343
smiles: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
inchi:
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3


name: Bis(2-(2-ethoxyethoxy)ethyl) phthalate
cas: 117-85-1
chemspiderid: 60383
dtxsid: DTXSID80151660
formula: C20H30O8
inchikey: BWTZODIETZQWSD-UHFFFAOYSA-N
norman_susdat_id: NS00023796
pubchem_cid: 67031
smiles: CCOCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCC
inchi:
InChI=1S/C20H30O8/c1-3-23-9-11-25-13-15-27-19(21)17-7-5-6-8-18(17)20(22)28-16-14-26-12-10-24-4-2/h5-8H,3-4,9-16H2,1-2H3


name: 1,5-Naphthalenedisulfonic acid, 3-nitro-
cas: 117-86-2
chemspiderid: 60384
dtxsid: DTXSID9059462
formula: C10H7N1O8S2
inchikey: YDPFPDNDNZUKPL-UHFFFAOYSA-N
norman_susdat_id: NS00023797
pubchem_cid: 67032
smiles: OS(=O)(=O)c1cccc2c1cc(cc2S(=O)(=O)O)[N+](=O)[O-]
inchi:
InChI=1S/C10H7NO8S2/c12-11(13)6-4-8-7(10(5-6)21(17,18)19)2-1-3-9(8)20(14,15)16/h1-5H,(H,14,15,16)(H,17,18,19)


name: 8-hydroxy-7-[(4-sulpho-1-naphthyl)azo]quinoline-5-sulphonic acid
cas: 117-87-3
formula: C19H13N3O7S2
inchikey: GNOVKNAMSGDHAT-UHFFFAOYSA-N
norman_susdat_id: NS00041457
pubchem_cid: 67033
smiles: O=S(=O)(O)C1=CC=C(N=NC2=CC(=C3C=CC=NC3=C2O)S(=O)(=O)O)C=4C=CC=CC41
inchi:
InChI=1/C19H13N3O7S2/c23-19-15(10-17(31(27,28)29)13-6-3-9-20-18(13)19)22-21-14-7-8-16(30(24,25)26)12-5-2-1-4-11(12)14/h1-10,23H,(H,24,25,26)(H,27,28,29)


name: 1,5-Naphthalenedisulfonic acid, 3-[[2-(acetylamino)-4-aminophenyl]azo]-
cas: 117-88-4
chemspiderid: 60385
dtxsid: DTXSID4059463
formula: C18H16N4O7S2
inchikey: KOXYXBGVZGWXED-QURGRASLSA-N
norman_susdat_id: NS00005292
pubchem_cid: NA
smiles: CC(=O)Nc1cc(N)ccc1N=Nc1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O
inchi:
InChI=1S/C18H16N4O7S2/c1-10(23)20-16-7-11(19)5-6-15(16)22-21-12-8-14-13(18(9-12)31(27,28)29)3-2-4-17(14)30(24,25)26/h2-9H,19H2,1H3,(H,20,23)(H,24,25,26)(H,27,28,29)/b22-21+


name: Triphthasine
cas: 117-89-5
chebiid: CHEBI:45951
chemspiderid: 5365
dtxsid: DTXSID1046928
formula: C21H24F3N3S1
inchikey: ZEWQUBUPAILYHI-UHFFFAOYSA-N
norman_susdat_id: NS00007413
pubchem_cid: 5566
smiles: CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
inchi:
InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3


name: 2-(-(4-dimethylamino)styryl)-1-ethylquinolinium iodide
cas: 117-92-0
dtxsid: DTXSID90883309
formula: C21H23N2
inchikey: DUIOFNIINCIKNR-UHFFFAOYSA-N
norman_susdat_id: NS00041458
pubchem_cid: NA
smiles: C=1C=CC2=C(C1)C=CC(C=CC3=CC=C(C=C3)N(C)C)=[N+]2CC
inchi:
InChI=1/C21H23N2/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3/h5-16H,4H2,1-3H3/q+1


name: Diatrizoic acid
cas: 117-96-4
chebiid: CHEBI:53691
chemspiderid: 2055
dtxsid: DTXSID0044521
formula: C11H9I3N2O4
inchikey: YVPYQUNUQOZFHG-UHFFFAOYSA-N
norman_susdat_id: NS00000227
pubchem_cid: 2140
smiles: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
inchi:
InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)


name: Benzeneacetic acid, .alpha.,.alpha.'-(1,2-ethanediyldiimino)bis[2-hydroxy-
cas: 1170-02-1
chemspiderid: 13782
dtxsid: DTXSID30864677
formula: C18H20N2O6
inchikey: PZZHMLOHNYWKIK-UHFFFAOYSA-N
norman_susdat_id: NS00005353
pubchem_cid: 14432
smiles: OC(=O)C(NCCNC(C(O)=O)c1ccccc1O)c1ccccc1O
inchi:
InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)


name: 3-phenyl-N-[N-[(phenylmethoxy)carbonyl]glycyl]-L-alanine
cas: 1170-76-9
formula: C19H20N2O5
inchikey: FLGYJBNDDWLTQR-INIZCTEOSA-N
norman_susdat_id: NS00044732
pubchem_cid: 6998938
smiles: O=C(OCC=1C=CC=CC1)NCC(=O)NC(C(=O)O)CC=2C=CC=CC2
inchi:
InChI=1/C19H20N2O5/c22-17(12-20-19(25)26-13-15-9-5-2-6-10-15)21-16(18(23)24)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,25)(H,21,22)(H,23,24)


name: Etoposide phosphate
cas: 117091-64-2
chemspiderid: 10482284
dtxsid: DTXSID9048645
formula: C29H33O16P1
inchikey: LIQODXNTTZAGID-UHFFFAOYSA-N
norman_susdat_id: NS00014331
pubchem_cid: 16760419
smiles: COc1cc(cc(OC)c1O[P](O)(O)=O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26
inchi:
InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11?,15-,20?,21+,22-,23?,24?,25+,27?,29?/m0/s1


name: 11ß,16a,17,21-tetrahydroxypregn-4-ene-3,20-dione
cas: 1171-81-9
dtxsid: DTXSID90922287
formula: C21H30O6
inchikey: SQPRYYSTJMNHSK-ILNISADRSA-N
norman_susdat_id: NS00044751
pubchem_cid: 102003
smiles: O=C1C=C2CCC3C4CC(O)C(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1
inchi:
InChI=1/C21H30O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h7,13-16,18,22,24-25,27H,3-6,8-10H2,1-2H3


name: 1-(Perfluoro-n-octyl)hexadecane
cas: 117146-18-6
chemspiderid: 2062375
dtxsid: DTXSID40381981
formula: C24H33F17
inchikey: FTECWCULPOFDJS-UHFFFAOYSA-N
norman_susdat_id: NS00011296
pubchem_cid: 2782212
smiles: CCCCCCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
inchi:
InChI=1S/C24H33F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h2-16H2,1H3


name: Propanedinitrile, (2,4,7-trinitro-9H-fluoren-9-ylidene)-
cas: 1172-02-7
chemspiderid: 64057
dtxsid: DTXSID6061577
formula: C16H5N5O6
inchikey: POJAQDYLPYBBPG-UHFFFAOYSA-N
norman_susdat_id: NS00023778
pubchem_cid: 70894
smiles: [O-][N+](=O)c1cc2c(cc1)c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C16H5N5O6/c17-6-8(7-18)15-12-3-9(19(22)23)1-2-11(12)16-13(15)4-10(20(24)25)5-14(16)21(26)27/h1-5H


name: Flurazepam hydrochloride
cas: 1172-18-5
chebiid: CHEBI:5129
formula: C21H23ClFN3O.2ClH
inchikey: ZIIJJOPLRSCQNX-UHFFFAOYSA-N
norman_susdat_id: NS00081550
smiles: Cl.Cl.CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13
inchi:
InChI=1/C21H23ClFN3O.2ClH/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;;/h5-10,13H,3-4,11-12,14H2,1-2H3;2*1H


name: Adenosine 5'-(trihydrogen diphosphate), monosodium salt
cas: 1172-42-5
formula: C10H15N5O10P2.Na
inchikey: NYEHFIIOXORNJT-UHFFFAOYSA-M
norman_susdat_id: NS00081551
smiles: Nc1ncnc2c1ncn2C3OC(COP(=O)(O[Na])OP(=O)(O)O)C(O)C3O
inchi:
InChI=1/C10H15N5O10P2.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q;+1/p-1/rC10H14N5NaO10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(24-10)1-23-28(22,25-16)26-27(19,20)21/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)(H2,19,20,21)


name: Jasmolin II
cas: 1172-63-0
chemspiderid: 4520896
dtxsid: DTXSID0042082
formula: C22H30O5
inchikey: WKNSDDMJXANVMK-VKTMSVCMSA-N
norman_susdat_id: NS00002647
pubchem_cid: 5369974
smiles: CCC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C=C(/C)C(=O)OC)C1(C)C
inchi:
InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+,13-11+


name: 1,2-dimethyl-1,1,2,2-tetraphenyldisilane
cas: 1172-76-5
dtxsid: DTXSID1061578
formula: C26H26Si2
inchikey: JNZRJYXUMDPPRK-UHFFFAOYSA-N
norman_susdat_id: NS00044752
pubchem_cid: 70895
smiles: C=1C=CC(=CC1)[Si](C=2C=CC=CC2)(C)[Si](C=3C=CC=CC3)(C=4C=CC=CC4)C
inchi:
InChI=1/C26H26Si2/c1-27(23-15-7-3-8-16-23,24-17-9-4-10-18-24)28(2,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3


name: Cefetecol
cas: 117211-03-7
chemspiderid: 16736861
dtxsid: DTXSID60151724
formula: C20H17N5O9S2
inchikey: ILZCDOYRDFDUPN-NKBFHHLISA-N
norman_susdat_id: NS00011607
pubchem_cid: 20055438
smiles: c1cc(c(cc1C(C(=O)O)O/N=C(/c2csc(n2)N)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=CCS4)C(=O)O)O)O
inchi:
InChI=1S/C20H17N5O9S2/c21-20-22-8(6-36-20)12(24-34-14(19(32)33)7-1-2-10(26)11(27)5-7)15(28)23-13-16(29)25-9(18(30)31)3-4-35-17(13)25/h1-3,5-6,13-14,17,26-27H,4H2,(H2,21,22)(H,23,28)(H,30,31)(H,32,33)/b24-12-/t13-,14?,17-/m1/s1


cas: 1172131-64-4
chemspiderid: 28293367
formula: C21H27F1N4O4
inchikey: SFLZVGAVNFPWRR-UHFFFAOYSA-N
norman_susdat_id: NS00009189
pubchem_cid: 44136688
smiles: Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(OC(=O)C(C)(C)C)c1=O)C(C)(C)N
name:
2-(2-aminopropan-2-yl)-4-[(4-fluorobenzyl)carbamoyl]-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl 2,2-dimethylpropanoate

inchi:
InChI=1S/C21H27FN4O4/c1-20(2,3)19(29)30-15-14(25-18(21(4,5)23)26(6)17(15)28)16(27)24-11-12-7-9-13(22)10-8-12/h7-10H,11,23H2,1-6H3,(H,24,27)


name: 3-(2,5-Dimethylphenyl)-3-hydroxy-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
cas: 1172134-11-0
chemspiderid: 57546266
dtxsid: DTXSID70746766
formula: C18H23N1O4
inchikey: XOVCVOLJZHNHLA-UHFFFAOYSA-N
norman_susdat_id: NS00002790
pubchem_cid: 71312325
smiles: COC1CCC2(CC1)NC(=O)C(O)(C2=O)c1cc(C)ccc1C
inchi:
InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)


name: AGN-PC-0MV124
cas: 1172134-12-1
chemspiderid: 8055177
dtxsid: DTXSID70432253
formula: C18H25N1O3
inchikey: HPQGJNTUXNUIDL-UHFFFAOYSA-N
norman_susdat_id: NS00006697
pubchem_cid: 9879500
smiles: COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C
inchi:
InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)


name: Taxacin
cas: 117229-54-6
chemspiderid: 15226199
formula: C44H48O15
inchikey: QSCIDKJZGZYKSP-KCCIQLONSA-N
norman_susdat_id: NS00093876
pubchem_cid: 10216691
smiles:
CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6


name: O-Methyl [2-(2-tert-butyl-6-methoxypyrimidin-4-yl)ethyl]phosphonothioate
cas: 117291-73-3
chemspiderid: 57564910
dtxsid: DTXSID60721300
formula: C12H21N2O3P1S1
inchikey: YNYJCXXOTFZQBS-UHFFFAOYSA-M
norman_susdat_id: NS00021539
pubchem_cid: 57346931
smiles: COC1=NC(=NC(CCP([O-])(=S)OC)=C1)C(C)(C)C
inchi:
InChI=1S/C12H21N2O3PS/c1-12(2,3)11-13-9(8-10(14-11)16-4)6-7-18(15,19)17-5/h8H,6-7H2,1-5H3,(H,15,19)/t18-/m1/s1


name: 3ß,21-dihydroxy-16a-methylpregn-5-en-20-one 21-acetate
cas: 1173-09-7
dtxsid: DTXSID10922385
formula: C24H36O4
inchikey: LIZWBGZACPSUNY-MDXUQPGDSA-N
norman_susdat_id: NS00044753
pubchem_cid: 102005
smiles: O=C(OCC(=O)C1C(C)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C
inchi:
InChI=1/C24H36O4/c1-14-11-20-18-6-5-16-12-17(26)7-9-23(16,3)19(18)8-10-24(20,4)22(14)21(27)13-28-15(2)25/h5,14,17-20,22,26H,6-13H2,1-4H3


name: (3ß,6Z)-9,10-secocholesta-5(10),6,8-trien-3-ol
cas: 1173-13-3
formula: C27H44O
inchikey: YUGCAAVRZWBXEQ-RWDMXNMGSA-N
norman_susdat_id: NS00044754
pubchem_cid: 86590
smiles: OC1CC(C=CC2=CCCC3(C)C2CCC3C(C)CCCC(C)C)=C(C)CC1
inchi:
InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3


name: 11ß,21-dihydroxypregn-4-ene-3,20-dione 21-acetate
cas: 1173-26-8
chebiid: CHEBI:34141
formula: C23H32O5
inchikey: WKQCPUMQBMFPLC-ZWFCQKKLSA-N
norman_susdat_id: NS00044755
pubchem_cid: 255846
smiles: O=C(OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C
inchi:
InChI=1/C23H32O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h10,16-19,21,26H,4-9,11-12H2,1-3H3


name: 2'-Deoxyuridine-5'-triphosphate (dUTP)
cas: 1173-82-6
chebiid: CHEBI:17625
chemspiderid: 669
formula: C9H15N2O14P3
inchikey: AHCYMLUZIRLXAA-SHYZEUOFSA-N
norman_susdat_id: NS00015089
pubchem_cid: 65070
smiles: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)/C=C/1)CC2O
inchi:
InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1


cas: 1173-88-2
formula: C19H19N3O5S.Na
inchikey: VDUVBBMAXXHEQP-UHFFFAOYSA-M
norman_susdat_id: NS00081803
smiles: Cc1onc(c2ccccc2)c1C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)O[Na]
name:
Sodium [2S-(2a,5a,6ß)]-3,3-dimethyl-6-[[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

inchi:
InChI=1/C19H19N3O5S.Na/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);/q;+1/p-1


name: Fluthiacet-methyl
cas: 117337-19-6
chebiid: CHEBI:5133
chemspiderid: 84443
dtxsid: DTXSID2032556
formula: C15H15Cl1F1N3O3S2
inchikey: ZCNQYNHDVRPZIH-UHFFFAOYSA-N
norman_susdat_id: NS00003833
pubchem_cid: 93542
smiles: COC(=O)CSc1cc(N=c2sc(=O)n3CCCCn23)c(F)cc1Cl
inchi:
InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3


cas: 1173706-35-8
chemspiderid: 29787722
dtxsid: DTXSID00858245
formula: C29H33N3O4
inchikey: JIMWYJMUPCVOFA-UHFFFAOYSA-N
norman_susdat_id: NS00015013
pubchem_cid: 74429963
smiles: CCCCCCCCN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
name:
(6R,12aS)-6-(2H-1,3-Benzodioxol-5-yl)-2-octyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

inchi:
InChI=1S/C29H33N3O4/c1-2-3-4-5-6-9-14-31-17-26(33)32-23(29(31)34)16-21-20-10-7-8-11-22(20)30-27(21)28(32)19-12-13-24-25(15-19)36-18-35-24/h7-8,10-13,15,23,28,30H,2-6,9,14,16-18H2,1H3


name: Butyl heptadecafluorononanoate
cas: 117374-31-9
dtxsid: DTXSID70895763
formula: C13H9F17O2
inchikey: FDPTXAYZTQYILM-UHFFFAOYSA-N
norman_susdat_id: NS00111436
smiles: CCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C13H9F17O2/c1-2-3-4-32-5(31)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3


name: 3-Methylbutyl heptadecafluorononanoate
cas: 117374-32-0
dtxsid: DTXSID40895937
formula: C14H11F17O2
inchikey: AFQCXIHNDWCQHP-UHFFFAOYSA-N
norman_susdat_id: NS00110402
smiles: CC(C)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H11F17O2/c1-5(2)3-4-33-6(32)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,3-4H2,1-2H3


name: Prop-2-en-1-yl heptadecafluorononanoate
cas: 117374-33-1
dtxsid: DTXSID00336619
formula: C12H5F17O2
inchikey: DCARDCAPXKDJAG-UHFFFAOYSA-N
norman_susdat_id: NS00108779
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC=C
inchi:
InChI=1S/C12H5F17O2/c1-2-3-31-4(30)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1,3H2


name: Benzyl heptadecafluorononanoate
cas: 117374-38-6
dtxsid: DTXSID70896053
formula: C16H7F17O2
inchikey: MWYMNQGTKJSXRY-UHFFFAOYSA-N
norman_susdat_id: NS00111449
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCc1ccccc1
inchi:
InChI=1S/C16H7F17O2/c17-9(18,8(34)35-6-7-4-2-1-3-5-7)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-5H,6H2


name: (20S)-5-ß-pregnane-3a,20-diol diacetate
cas: 1174-69-2
formula: C25H40O4
inchikey: VDZDKQBSTYNFGG-UHFFFAOYSA-N
norman_susdat_id: NS00081522
smiles: CC(OC(=O)C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC(=O)C
inchi:
InChI=1/C25H40O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3


name: Tetraphenyl orthosilicate
cas: 1174-72-7
dtxsid: DTXSID0026129
formula: C24H20O4Si
inchikey: ADLSSRLDGACTEX-UHFFFAOYSA-N
norman_susdat_id: NS00044756
pubchem_cid: 70896
smiles: O(C=1C=CC=CC1)[Si](OC=2C=CC=CC2)(OC=3C=CC=CC3)OC=4C=CC=CC4
inchi:
InChI=1/C24H20O4Si/c1-5-13-21(14-6-1)25-29(26-22-15-7-2-8-16-22,27-23-17-9-3-10-18-23)28-24-19-11-4-12-20-24/h1-20H


name: cholest-5-ene, 3-methoxy-, (3.beta.)-
cas: 1174-92-1
dtxsid: DTXSID00880723
formula: C28H48O
inchikey: RCXPTZJNVLDKKV-PXBBAZSNSA-N
norman_susdat_id: NS00096175
smiles: CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
inchi:
InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1


name: Bactam
cas: 1174018-99-5
formula: C12H20N4O6S
inchikey: SMOBCLHAZXOKDQ-ZJUUUORDSA-N
norman_susdat_id: NS00072573
pubchem_cid: 44129647
smiles: O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
inchi:
InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1


cas: 1174050-26-0
chemspiderid: 29273420
dtxsid: DTXSID501010215
formula: C42H34O16
inchikey: RCXJSWHFNRJVJP-MYZQXJPJSA-N
norman_susdat_id: NS00001058
pubchem_cid: 66690863
name:
(3R,3aR,6R,6aR)-6-[(4-{[4-(acryloyloxy)benzoyl]oxy}-3-methoxybenzoyl)oxy]hexahydrofuro[3,2-b]furan-3-yl 4-{[4-(acryloyloxy)benzoyl]oxy}-3-methoxybenzoate

inchi:
InChI=1S/C42H34O16/c1-5-35(43)53-27-13-7-23(8-14-27)39(45)55-29-17-11-25(19-31(29)49-3)41(47)57-33-21-51-38-34(22-52-37(33)38)58-42(48)26-12-18-30(32(20-26)50-4)56-40(46)24-9-15-28(16-10-24)54-36(44)6-2/h5-20,33-34,37-38H,1-2,21-22H2,3-4H3/t33-,34-,37-,38-/m1/s1

smiles:
COc1cc(ccc1OC(=O)c1ccc(OC(=O)C=C)cc1)C(=O)O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)c1ccc(OC(=O)c2ccc(OC(=O)C=C)cc2)c(OC)c1


cas: 117413-27-1
dtxsid: DTXSID30896256
formula: C27H41F17N2O8S
inchikey: UTHJNVIGBQDMRN-UHFFFAOYSA-N
norman_susdat_id: NS00110093
smiles: CCN(CCCN(CCOCCOCCOC)CCOCCOCCOC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
name:
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(11-{2-[2-(2-methoxyethoxy)ethoxy]ethyl}-2,5,8-trioxa-11-azatetradecan-14-yl)octane-1-sulfonamide

inchi:
InChI=1S/C27H41F17N2O8S/c1-4-46(7-5-6-45(8-10-51-16-18-53-14-12-49-2)9-11-52-17-19-54-15-13-50-3)55(47,48)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h4-19H2,1-3H3


name: LY-2456302
cas: 1174130-61-0
dtxsid: DTXSID90151777
formula: C26H27FN2O2
inchikey: ZHPMYDSXGRRERG-DEOSSOPVSA-N
norman_susdat_id: NS00072576
smiles: Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1
inchi:
InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1


name: Picoxystrobin
cas: 117428-22-5
chemspiderid: 10737621
dtxsid: DTXSID9047542
formula: C18H16F3N1O4
inchikey: IBSNKSODLGJUMQ-UHFFFAOYSA-N
norman_susdat_id: NS00001149
pubchem_cid: 53394839
smiles: COC=C(C(=O)OC)c1ccccc1COc1cccc(n1)C(F)(F)F
inchi:
InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3


name: Cefditorin pivoxil
cas: 117467-28-4
chebiid: CHEBI:560555
chemspiderid: 4942398
dtxsid: DTXSID2048743
formula: C25H28N6O7S3
inchikey: AFZFFLVORLEPPO-UVYJNCLZSA-N
norman_susdat_id: NS00011564
pubchem_cid: 6437877
smiles: Cc1c(scn1)/C=CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=NOC)/c4csc(n4)N)SC2)C(=O)OCOC(=O)C(C)(C)C
inchi:
InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1


name: 1-[(Benzyloxy)carbonyl]-2-indolinecarboxylic acid
cas: 117483-89-3
chemspiderid: 2056718
formula: C17H15N1O4
inchikey: BSOYWTITVKXHLM-UHFFFAOYSA-N
norman_susdat_id: NS00018638
pubchem_cid: 2776400
smiles: C1C(N(C2=CC=CC=C21)C(=O)OCC3=CC=CC=C3)C(=O)O
inchi:
InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)


name: Estr-4-ene-3,11,17-trione 3-(ethylene dithioketal) 17-(2,2-dimethylpropane-1,3-diyl ketal)
cas: 1174931-74-8
chemspiderid: 29271908
formula: C25H36O3S2
inchikey: SSJYBSOACNDCSG-KEDAQSJMSA-N
norman_susdat_id: NS00007062
pubchem_cid: NA
smiles: C[C@]12CC(=O)C3C(CCC4=CC5(CCC34)SCCS5)C1CCC21OCC(C)(C)CO1
inchi:
InChI=1S/C25H36O3S2/c1-22(2)14-27-25(28-15-22)9-7-19-18-5-4-16-12-24(29-10-11-30-24)8-6-17(16)21(18)20(26)13-23(19,25)3/h12,17-19,21H,4-11,13-15H2,1-3H3/t17?,18?,19?,21?,23-/m0/s1


name: 6-oxocholestanol
cas: 1175-06-0
dtxsid: DTXSID10922441
formula: C27H46O2
inchikey: DUGQRYZRHIVADK-GGLGBZJVSA-N
norman_susdat_id: NS00046037
pubchem_cid: 21117680
smiles: O=C1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)C(O)CCCC14
inchi:
InChI=1/C27H46O2/c1-17(2)8-6-9-18(3)20-12-13-21-19-16-24(28)23-10-7-11-25(29)27(23,5)22(19)14-15-26(20,21)4/h17-23,25,29H,6-16H2,1-5H3


name: Androst-5-ene-3-ß,17-ß-diol 17-benzoate
cas: 1175-12-8
dtxsid: DTXSID70922442
formula: C26H34O3
inchikey: BGSWILYBWIQYKQ-DRKCKIEBSA-N
norman_susdat_id: NS00044757
pubchem_cid: 99476
smiles: O=C(OC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C=5C=CC=CC5
inchi:
InChI=1/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-8,19-23,27H,9-16H2,1-2H3


name: N2-(1h-indol-5-yl)-6-(pyridin-4-yl)pyrazine-2,3-diamine
cas: 1175017-90-9
formula: C17H14N6
inchikey: JLRIJKVMMZEKDF-UHFFFAOYSA-N
norman_susdat_id: NS00073382
pubchem_cid: 44177328
smiles: Nc1ncc(-c2ccncc2)nc1Nc1ccc2[nH]ccc2c1
inchi:
InChI=1S/C17H14N6/c18-16-17(22-13-1-2-14-12(9-13)5-8-20-14)23-15(10-21-16)11-3-6-19-7-4-11/h1-10,20H,(H2,18,21)(H,22,23)


cas: 117527-94-3
dtxsid: DTXSID40894248
norman_susdat_id: NS00076100
name:
Amines, C12-14-tert-alkyl, compds. with 1-[2-[5-(1,1-dimethylpropyl)-2-hydroxy-3-nitrophenyl]diazenyl]-2-naphthalenol 1-[2-[2-hydroxy-4(or 5)-nitrophenyl]diazenyl]-2-naphthalenol chromium complexes


name: 12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadec-10-en-1-ol
cas: 117543-54-1
dtxsid: DTXSID00895579
formula: C17H21F13O
inchikey: OCVCPUQNCRNBAZ-UHFFFAOYSA-N
norman_susdat_id: NS00108986
smiles: OCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C17H21F13O/c18-12(19,10-8-6-4-2-1-3-5-7-9-11-31)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h8,10,31H,1-7,9,11H2


name: [4,5-Bis(benzyloxy)-2-nitrophenyl]acetonitrile
cas: 117568-27-1
chemspiderid: 9080098
dtxsid: DTXSID70447867
formula: C22H18N2O4
inchikey: DPVIYAXAQYTSRV-UHFFFAOYSA-N
norman_susdat_id: NS00006577
pubchem_cid: 10904838
smiles: [O-][N+](=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1CC#N
inchi:
InChI=1S/C22H18N2O4/c23-12-11-19-13-21(27-15-17-7-3-1-4-8-17)22(14-20(19)24(25)26)28-16-18-9-5-2-6-10-18/h1-10,13-14H,11,15-16H2


name: 5,6-Dimethylxanthenone-4-acetic acid
cas: 117570-53-3
chebiid: CHEBI:75934
chemspiderid: 110486
dtxsid: DTXSID2040949
formula: C17H14O4
inchikey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
norman_susdat_id: NS00005518
pubchem_cid: 123964
smiles: Cc1ccc2c(oc3c(CC(O)=O)cccc3c2=O)c1C
inchi:
InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)


name: 2-[2-(Carboxymethyl)phenoxy]-3,4-dimethylbenzoic acid
cas: 117570-93-1
chemspiderid: 23349283
dtxsid: DTXSID40564999
formula: C17H16O5
inchikey: QVNLAQHWWITQLH-UHFFFAOYSA-N
norman_susdat_id: NS00004391
pubchem_cid: 14885557
smiles: Cc1ccc(C(O)=O)c(Oc2ccccc2CC(O)=O)c1C
inchi:
InChI=1S/C17H16O5/c1-10-7-8-13(17(20)21)16(11(10)2)22-14-6-4-3-5-12(14)9-15(18)19/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)


name: (4-(4-(4-dimethylaminobenzyliden-1-yl)-3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
cas: 117573-89-4
chemspiderid: 57462549
formula: C20H21N3O3
inchikey: QKDWPLRMJVAFMK-UHFFFAOYSA-N
norman_susdat_id: NS00004418
pubchem_cid: 91980892
smiles: CN(C)c1ccc(CC2C(C)=NN(C2=O)c2ccc(cc2)C(O)=O)cc1
inchi:
InChI=1S/C20H21N3O3/c1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(7-11-17)20(25)26/h4-11,18H,12H2,1-3H3,(H,25,26)


name: 3-[(E)-(2,6-Dichloro-4-nitrophenyl)diazenyl]-1-methyl-2-phenyl-1H-indole
cas: 117584-16-4
chemspiderid: 57463053
dtxsid: DTXSID20557400
formula: C21H14Cl2N4O2
inchikey: AGAPSPQFVSODLG-UHFFFAOYSA-N
norman_susdat_id: NS00008770
pubchem_cid: 14205094
smiles: Cn1c(c(N=Nc2c(Cl)cc(cc2Cl)[N+]([O-])=O)c2ccccc12)-c1ccccc1
inchi:
InChI=1S/C21H14Cl2N4O2/c1-26-18-10-6-5-9-15(18)19(21(26)13-7-3-2-4-8-13)24-25-20-16(22)11-14(27(28)29)12-17(20)23/h2-12H,1H3


name: Phenyltoloxamine dihydrogen citrate
cas: 1176-08-5
formula: C17H21NO.C6H8O7
inchikey: ZZYHCCDMBJTROG-UHFFFAOYSA-N
norman_susdat_id: NS00081523
smiles: CN(C)CCOc1ccccc1Cc2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O
inchi:
InChI=1/C17H21NO.C6H8O7/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)


name: Tetrabromophenolphthalein ethyl ester
cas: 1176-74-5
chemspiderid: 83837
dtxsid: DTXSID5044520
formula: C22H14Br4O4
inchikey: SQFXATUXPUCFFO-UHFFFAOYSA-N
norman_susdat_id: NS00007233
pubchem_cid: 92873
smiles: CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1
inchi:
InChI=1S/C22H14Br4O4/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12/h3-10,27H,2H2,1H3


name: Pregn-4-ene-3,20-dione, 21-(acetyloxy)-6-fluoro-11-hydroxy-16-methyl-, (6a,11ÃŸ,16a)-
cas: 1176-81-4
chebiid: CHEBI:34516
chemspiderid: 199151
formula: C21H29F1O6
inchikey: SXQQMCLQCSKJNC-OBYCQNJPSA-N
norman_susdat_id: NS00005085
pubchem_cid: 228785
smiles: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO
inchi:
InChI=1S/C21H29FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h7,13-16,23,25-26,28H,3-6,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1


name: 1,3-Di(tricyclo[3.3.1.1~3,7~]decan-1-yl)imidazolidin-1-ium tetrafluoroborate
cas: 1176202-63-3
chemspiderid: NA
dtxsid: DTXSID30718742
formula: C21H32Cl1N1O8
inchikey: WDOQVPOAJJGIFE-UHFFFAOYSA-N
norman_susdat_id: NS00000932
pubchem_cid: NA
smiles: C1(O)(c2cc(O)ccc2)C(CCCC1)CN(C3C(C(C(C(O3)C(O)=O)O)O)O)(C)(Cl)C
inchi:
InChI=1S/C21H32ClNO8/c1-23(2,22,19-17(27)15(25)16(26)18(31-19)20(28)29)11-13-6-3-4-9-21(13,30)12-7-5-8-14(24)10-12/h5,7-8,10,13,15-19,24-27,30H,3-4,6,9,11H2,1-2H3,(H,28,29)


name: AL 8810 Methyl ester
cas: 1176541-11-9
chemspiderid: 21467654
formula: C25H33F1O4
inchikey: SUQUNXDCROKALM-ZOXVUOEWSA-N
norman_susdat_id: NS00017074
pubchem_cid: 35027391
smiles: COC(=O)CCCC=CCC1C(CC(C1C=CC(C2CC3=CC=CC=C3C2)O)F)O
inchi:
InChI=1S/C25H33FO4/c1-30-25(29)11-5-3-2-4-10-21-20(22(26)16-24(21)28)12-13-23(27)19-14-17-8-6-7-9-18(17)15-19/h2,4,6-9,12-13,19-24,27-28H,3,5,10-11,14-16H2,1H3/b4-2-,13-12+/t20-,21-,22+,23+,24+/m1/s1


name: Fluprostenol serinol amide
cas: 1176658-85-7
chemspiderid: 29342158
formula: C26H36F3N1O7
inchikey: ORCZFZVTIVYUMI-CTZICMAHSA-N
norman_susdat_id: NS00017068
pubchem_cid: 35026286
smiles: C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)NC(CO)CO)O
inchi:
InChI=1S/C26H36F3NO7/c27-26(28,29)17-6-5-7-20(12-17)37-16-19(33)10-11-22-21(23(34)13-24(22)35)8-3-1-2-4-9-25(36)30-18(14-31)15-32/h1,3,5-7,10-12,18-19,21-24,31-35H,2,4,8-9,13-16H2,(H,30,36)/b3-1-,11-10+/t19-,21-,22-,23+,24-/m1/s1


name: Talactoferrin Alpha
cas: 117667-25-1
dtxsid: DTXSID60922512
formula: C32H44N6O10
inchikey: XKVDFADVPPHGJR-CQJMVLFOSA-N
norman_susdat_id: NS00073460
pubchem_cid: 192716
inchi:
InChI=1S/C32H44N6O10/c1-18(2)12-24(38-29(44)23(33)13-19-4-8-21(40)9-5-19)30(45)34-16-28(43)37-26(17-39)31(46)35-15-27(42)36-25(32(47)48-3)14-20-6-10-22(41)11-7-20/h4-11,18,23-26,39-41H,12-17,33H2,1-3H3,(H,34,45)(H,35,46)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25-,26-/m0/s1

smiles:
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1


cas: 1176758-04-5
formula: C28H34N6O5
inchikey: SJZBPVOSFYUHFV-UHFFFAOYSA-N
norman_susdat_id: NS00073420
pubchem_cid: 44229378
smiles: CC(=O)N(CCCCNCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O
name:
N-[3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propyl]-n-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propyl]amino}butyl)acetamide

inchi:
InChI=1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,29H,6-9,14-19H2,1H3,(H,30,38)(H,31,39)


name: Dexamethasone-21-acetate
cas: 1177-87-3
chebiid: CHEBI:4463
dtxsid: DTXSID8022901
inchikey: AKUJBENLRBOFTD-RPRRAYFGSA-N
norman_susdat_id: NS00073866
smiles: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
inchi:
InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1


name: Doramectin
cas: 117704-25-3
chemspiderid: 45382210
dtxsid: DTXSID9048982
formula: C50H74O14
inchikey: QLFZZSKTJWDQOS-AXCUIUOKSA-N
norman_susdat_id: NS00009356
pubchem_cid: 68652864
inchi:
InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16?/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44?,45-,46?,47+,49+,50+/m0/s1

smiles:
CO[C@H]1C[C@H](OC2[C@H](C)O[C@H](C[C@@H]2OC)OC2[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2/C)O[C@@]2(C5)O[C@H](C5CCCCC5)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O


name: Thiazopyr
cas: 117718-60-2
chebiid: CHEBI:166573
chemspiderid: 82873
dtxsid: DTXSID1032488
formula: C16H17F5N2O2S1
inchikey: YIJZJEYQBAAWRJ-UHFFFAOYSA-N
norman_susdat_id: NS00000490
pubchem_cid: 91776
smiles: FC(F)c2nc(c(C/1=N/CCS1)c(c2C(=O)OC)CC(C)C)C(F)(F)F
inchi:
InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3


name: (S)-(-)-Blebbistatin
cas: 1177356-70-5
chebiid: CHEBI:75388
dtxsid: DTXSID70415329
formula: C18H16N2O2
inchikey: LZAXPYOBKSJSEX-GOSISDBHSA-N
norman_susdat_id: NS00069031
pubchem_cid: 5287792
smiles: Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2
inchi:
InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1


cas: 117750-26-2
dtxsid: DTXSID00896127
formula: C32H30F17NO
inchikey: LQBBBOUZXWMQFY-UHFFFAOYSA-N
norman_susdat_id: NS00109028
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOc1ccc(cc1)-c1ccc(cc1)C#N
name:
4'-[(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecyl)oxy][1,1'-biphenyl]-4-carbonitrile

inchi:
InChI=1S/C32H30F17NO/c33-25(34,26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)31(45,46)32(47,48)49)18-8-6-4-2-1-3-5-7-9-19-51-24-16-14-23(15-17-24)22-12-10-21(20-50)11-13-22/h10-17H,1-9,18-19H2


name: Chlorotris(2-methyl-2-phenylpropyl)stannane
cas: 1178-79-6
dtxsid: DTXSID6061579
formula: C30H39ClSn
inchikey: HWTBIXMGMPYDQQ-UHFFFAOYSA-M
norman_susdat_id: NS00046038
pubchem_cid: NA
smiles: Cl[Sn](CC(C=1C=CC=CC1)(C)C)(CC(C=2C=CC=CC2)(C)C)CC(C=3C=CC=CC3)(C)C
inchi:
InChI=1/3C10H13.ClH.Sn/c3*1-10(2,3)9-7-5-4-6-8-9;;/h3*4-8H,1H2,2-3H3;1H;/q;;;;+1/p-1/rC30H39ClSn/c1-28(2,25-16-10-7-11-17-25)22-32(31,23-29(3,4)26-18-12-8-13-19-26)24-30(5,6)27-20-14-9-15-21-27/h7-21H,22-24H2,1-6H3


name: Lithium perfluoroheptanesulfonate
cas: 117806-54-9
dtxsid: DTXSID6073073
formula: C7F15LiO3S
inchikey: HYGFDDCMWQPLSR-UHFFFAOYSA-M
norman_susdat_id: NS00110917
smiles: [Li+].[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C7HF15O3S.Li/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25;/h(H,23,24,25);/q;+1/p-1


name: Hexadecanamide, N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-
cas: 117827-06-2
chemspiderid: 10751147
dtxsid: DTXSID70888892
formula: C24H39Cl2N1O2
inchikey: XNIGXYXNGOOKMT-UHFFFAOYSA-N
norman_susdat_id: NS00004201
pubchem_cid: 14344747
smiles: CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(CC)c(Cl)c1O
inchi:
InChI=1S/C24H39Cl2NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)27-21-18-20(25)19(4-2)23(26)24(21)29/h18,29H,3-17H2,1-2H3,(H,27,28)


name: Zilpaterol
cas: 117827-79-9
chemspiderid: 2343170
formula: C14H19N3O2
inchikey: ZSTCZWJCLIRCOJ-UHFFFAOYSA-N
norman_susdat_id: NS00015381
pubchem_cid: 9992825
smiles: CC(C)NC1CCN2C3=C(C1O)C=CC=C3NC2=O
inchi:
InChI=1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)


cas: 117837-58-8
dtxsid: DTXSID70896518
formula: C12H5F17O4
inchikey: KNRMWQUWWSKFFC-UHFFFAOYSA-N
norman_susdat_id: NS00111496
smiles: FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)OCC=C)C(F)(F)F
name:
Prop-2-en-1-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

inchi:
InChI=1/C12H5F17O4/c1-2-3-31-4(30)5(13,8(17,18)19)32-12(28,29)7(16,10(23,24)25)33-11(26,27)6(14,15)9(20,21)22/h2H,1,3H2


name: 2-(o-Cyanophenoxy)-3'-hydroxy-4'-(perfluorobutyryl)aminotetradecananilide
cas: 117844-18-5
dtxsid: DTXSID60893334
formula: C31H36F7N3O4
inchikey: IKYSSHCBAUZNMC-UHFFFAOYSA-N
norman_susdat_id: NS00111010
smiles: CCCCCCCCCCCCC(OC1=CC=CC=C1C#N)C(O)=N/C1=CC(O)=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1
inchi:
InChI=1/C31H36F7N3O4/c1-2-3-4-5-6-7-8-9-10-11-16-26(45-25-15-13-12-14-21(25)20-39)27(43)40-22-17-18-23(24(42)19-22)41-28(44)29(32,33)30(34,35)31(36,37)38/h12-15,17-19,26,42H,2-11,16H2,1H3,(H,40,43)(H,41,44)


cas: 117846-02-3
chemspiderid: 32701336
formula: C12H19N3O4S1
inchikey: PFYRWZJFERNHFP-UHFFFAOYSA-N
norman_susdat_id: NS00000890
pubchem_cid: 72941663
smiles: CN(C)CC1=CC=C(CSCCNC(=O)C[N+]([O-])=O)O1
name:
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroacetamide (Ranitidine TP 19)

inchi:
InChI=1S/C12H19N3O4S/c1-14(2)7-10-3-4-11(19-10)9-20-6-5-13-12(16)8-15(17)18/h3-4H,5-9H2,1-2H3,(H,13,16)


name: 16-a,17-dihydroxy-a-methylbenzylidenedioxyprogesterone
cas: 1179-87-9
formula: C29H36O4
inchikey: RNUFNIIVBDIJQB-UHFFFAOYSA-N
norman_susdat_id: NS00045534
pubchem_cid: NA
smiles: O=C1C=C2CCC3C(CCC4(C)C3CC5OC(OC54C(=O)C)CC=6C=CC=CC6)C2(C)CC1
inchi:
InChI=1/C29H36O4/c1-18(30)29-25(32-26(33-29)15-19-7-5-4-6-8-19)17-24-22-10-9-20-16-21(31)11-13-27(20,2)23(22)12-14-28(24,29)3/h4-8,16,22-26H,9-15,17H2,1-3H3


name: 4-Amino-2-nitrodiphenylamine-2'-carboxylic acid
cas: 117907-43-4
chemspiderid: 8036013
dtxsid: DTXSID70151952
formula: C13H11N3O4
inchikey: YESOPQNVGIQNEV-UHFFFAOYSA-N
norman_susdat_id: NS00021541
pubchem_cid: 9860314
smiles: NC1=CC(=C(NC2=CC=CC=C2C(O)=O)C=C1)[N+]([O-])=O
inchi:
InChI=1S/C13H11N3O4/c14-8-5-6-11(12(7-8)16(19)20)15-10-4-2-1-3-9(10)13(17)18/h1-7,15H,14H2,(H,17,18)


cas: 117928-94-6
formula: C18H31N5O6
inchikey: GIBQQARAXHVEGD-BSOLPCOYSA-N
norman_susdat_id: NS00072942
pubchem_cid: 14539800
smiles: C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
name:
2-({1-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)-3-hydroxybutanamide

inchi:
InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1


name: 5-(Butan-2-yl)-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
cas: 117933-89-8
chemspiderid: 10660411
dtxsid: DTXSID3051595
formula: C17H30O2
inchikey: DASQRZJTRKBKPP-UHFFFAOYNA-N
norman_susdat_id: NS00019545
pubchem_cid: NA
smiles: CCC(C)C1(C)COC(OC1)C1CCC(=CC1C)C
inchi:
InChI=1S/C17H30O2/c1-6-14(4)17(5)10-18-16(19-11-17)15-8-7-12(2)9-13(15)3/h9,13-16H,6-8,10-11H2,1-5H3/t13-,14+,15+,16-,17-/m0/s1


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluoroheptacosane
cas: 117948-74-0
dtxsid: DTXSID10895404
formula: C27H37F19
inchikey: WIQPYNBDVBQYTG-UHFFFAOYSA-N
norman_susdat_id: NS00109336
smiles: CCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C27H37F19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)26(42,43)27(44,45)46/h2-18H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorononacosane
cas: 117948-75-1
dtxsid: DTXSID20895394
formula: C29H41F19
inchikey: IZFBCDCLTPWKSX-UHFFFAOYSA-N
norman_susdat_id: NS00109676
smiles: CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C29H41F19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)28(44,45)29(46,47)48/h2-20H2,1H3


name: Rabeprazole
cas: 117976-89-3
chebiid: CHEBI:8768
chemspiderid: 4853
dtxsid: DTXSID3044122
formula: C18H21N3O3S1
inchikey: YREYEVIYCVEVJK-UHFFFAOYSA-N
norman_susdat_id: NS00006247
pubchem_cid: 5029
smiles: COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C
inchi:
InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)


name: Odelepran
cas: 1179819-25-0
formula: C20H24FN3O3
inchikey: QWNDOCKIKKQJNN-UHFFFAOYSA-N
norman_susdat_id: NS00072297
pubchem_cid: 10457387
smiles: NC(=O)c1ccc(Oc2ccc(CNCCC3CCOCC3)cc2F)nc1
inchi:
InChI=1S/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)


name: Guanosine
cas: 118-00-3
chemspiderid: 745
formula: C10H13N5O5
inchikey: NYHBQMYGNKIUIF-UHFFFAOYSA-N
norman_susdat_id: NS00009027
pubchem_cid: 765
smiles: Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1
inchi:
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)


name: Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-3-methyl-
cas: 118-07-0
chemspiderid: 60389
dtxsid: DTXSID4059467
formula: C11H12N2O4S1
inchikey: AJPUJTAMBSRTEG-UHFFFAOYSA-N
norman_susdat_id: NS00023800
pubchem_cid: 67038
smiles: CC1=NN(C(=O)C1)c1ccc(cc1C)S(=O)(=O)O
inchi:
InChI=1S/C11H12N2O4S/c1-7-5-9(18(15,16)17)3-4-10(7)13-11(14)6-8(2)12-13/h3-5H,6H2,1-2H3,(H,15,16,17)


name: Hydrastine
cas: 118-08-1
chemspiderid: 1269
dtxsid: DTXSID9025409
formula: C21H21N1O6
inchikey: JZUTXVTYJDCMDU-UHFFFAOYSA-N
norman_susdat_id: NS00002865
pubchem_cid: 1309
smiles: COc1ccc2C(OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3cc12
inchi:
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3


name: Cinchonine
cas: 118-10-5
chemspiderid: 2655
dtxsid: DTXSID6045082
formula: C19H22N2O1
inchikey: KMPWYEUPVWOPIM-UHFFFAOYSA-N
norman_susdat_id: NS00010165
pubchem_cid: 2757
smiles: OC(C1CC2CCN1CC2C=C)c1ccnc2ccccc12
inchi:
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2


name: Bromodiphenhydramine
cas: 118-23-0
chebiid: CHEBI:59177
chemspiderid: 2350
dtxsid: DTXSID6022688
formula: C17H20Br1N1O1
inchikey: NUNIWXHYABYXKF-UHFFFAOYSA-N
norman_susdat_id: NS00001986
pubchem_cid: 2444
smiles: CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
inchi:
InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3


name: Diethyl 2,2'-[carbonylbis(oxy)]bisbenzoate
cas: 118-27-4
dtxsid: DTXSID50151990
formula: C19H18O7
inchikey: QWWLHNFYJSCNGD-UHFFFAOYSA-N
norman_susdat_id: NS00041784
pubchem_cid: 67039
smiles: O=C(OC=1C=CC=CC1C(=O)OCC)OC=2C=CC=CC2C(=O)OCC
inchi:
InChI=1/C19H18O7/c1-3-23-17(20)13-9-5-7-11-15(13)25-19(22)26-16-12-8-6-10-14(16)18(21)24-4-2/h5-12H,3-4H2,1-2H3


name: 1,3-Naphthalenedisulfonic acid, 7-hydroxy-
cas: 118-32-1
chemspiderid: 60392
dtxsid: DTXSID3059470
formula: C10H8O7S2
inchikey: DOBIZWYVJFIYOV-UHFFFAOYSA-N
norman_susdat_id: NS00021545
pubchem_cid: 67041
smiles: Oc1cc2c(cc(cc2cc1)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)


name: 1,3-Naphthalenedisulfonic acid, 6-amino-
cas: 118-33-2
chemspiderid: 8053
dtxsid: DTXSID8059471
formula: C10H9N1O6S2
inchikey: KZCSUEYBKAPKNH-UHFFFAOYSA-N
norman_susdat_id: NS00023809
pubchem_cid: 8356
smiles: Nc1cc2cc(cc(c2cc1)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C10H9NO6S2/c11-7-1-2-9-6(3-7)4-8(18(12,13)14)5-10(9)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)


name: Syringin
cas: 118-34-3
chebiid: CHEBI:9380
chemspiderid: 4475831
dtxsid: DTXSID2042438
formula: C17H24O9
inchikey: QJVXKWHHAMZTBY-GCPOEHJPSA-N
norman_susdat_id: NS00023810
pubchem_cid: 5316860
smiles: COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
inchi:
InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1


name: Hydroxychloroquine
cas: 118-42-3
chebiid: CHEBI:5801
chemspiderid: 3526
dtxsid: DTXSID8023135
formula: C18H26Cl1N3O1
inchikey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
norman_susdat_id: NS00001228
pubchem_cid: 3652
smiles: CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
inchi:
InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)


name: Pyrazolone T
cas: 118-47-8
chemspiderid: 60396
dtxsid: DTXSID5041273
formula: C10H8N2O6S1
inchikey: TYCNXOAPQGVAQU-UHFFFAOYSA-N
norman_susdat_id: NS00021546
pubchem_cid: 67045
smiles: OC(=O)C1=NN(C(=O)C1)c1ccc(cc1)S(=O)(=O)O
inchi:
InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)


name: 2-Naphthalenesulfonic acid, 7-[(3-aminobenzoyl)amino]-4-hydroxy-
cas: 118-50-3
chemspiderid: 60397
dtxsid: DTXSID8059475
formula: C17H14N2O5S1
inchikey: XONNZQRHMVHLNV-UHFFFAOYSA-N
norman_susdat_id: NS00023814
pubchem_cid: 67046
smiles: Nc1cc(ccc1)C(=O)Nc1cc2c(cc1)c(O)cc(c2)S(=O)(=O)O
inchi:
InChI=1S/C17H14N2O5S/c18-12-3-1-2-10(6-12)17(21)19-13-4-5-15-11(7-13)8-14(9-16(15)20)25(22,23)24/h1-9,20H,18H2,(H,19,21)(H,22,23,24)


name: 2-Naphthalenesulfonic acid, 4-hydroxy-7-[(4-methoxyphenyl)amino]-
cas: 118-51-4
chemspiderid: 60398
dtxsid: DTXSID3059476
formula: C17H15N1O5S1
inchikey: SERHNKPMCYWTBI-UHFFFAOYSA-N
norman_susdat_id: NS00023816
pubchem_cid: 67047
smiles: COc1ccc(Nc2cc3c(cc2)c(O)cc(c3)S(=O)(=O)O)cc1
inchi:
InChI=1S/C17H15NO5S/c1-23-14-5-2-12(3-6-14)18-13-4-7-16-11(8-13)9-15(10-17(16)19)24(20,21)22/h2-10,18-19H,1H3,(H,20,21,22)


name: 3,3,5-Trimethylcyclohexyl salicylate
cas: 118-56-9
chebiid: CHEBI:91642
chemspiderid: 8059
dtxsid: DTXSID1026241
formula: C16H22O3
inchikey: WSSJONWNBBTCMG-UHFFFAOYSA-N
norman_susdat_id: NS00009551
pubchem_cid: 8362
smiles: CC1CC(CC(C)(C)C1)OC(=O)c1ccccc1O
inchi:
InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3


name: 2-Ethylhexyl salicylate
cas: 118-60-5
chebiid: CHEBI:88639
chemspiderid: 8061
dtxsid: DTXSID7040734
formula: C15H22O3
inchikey: FMRHJJZUHUTGKE-UHFFFAOYSA-N
norman_susdat_id: NS00011474
pubchem_cid: 8364
smiles: CCCCC(CC)COC(=O)c1ccccc1O
inchi:
InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3


name: isocaryophyllene
cas: 118-65-0
chemspiderid: 4479685
dtxsid: DTXSID10881246
formula: C15H24
inchikey: NPNUFJAVOOONJE-WDZFZDKYSA-N
norman_susdat_id: NS00013291
pubchem_cid: 5322111
smiles: CC1=CCCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1
inchi:
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1


name: Etryptamine acetate
cas: 118-68-3
formula: C12H16N2.C2H4O2
inchikey: TUQLBJAHRWROHB-UHFFFAOYSA-N
norman_susdat_id: NS00079234
smiles: CCC(N)Cc1c[nH]c2ccccc12.CC(=O)O
inchi:
InChI=1/C12H16N2.C2H4O2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12;1-2(3)4/h3-6,8,10,14H,2,7,13H2,1H3;1H3,(H,3,4)


name: 4,4'-Methylenebis(2,6-di-t-butylphenol)
cas: 118-82-1
chebiid: CHEBI:34369
chemspiderid: 8069
dtxsid: DTXSID7022411
formula: C29H44O2
inchikey: MDWVSAYEQPLWMX-UHFFFAOYSA-N
norman_susdat_id: NS00001137
pubchem_cid: 8372
smiles: CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C
inchi:
InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3


name: Benzenesulfonic acid, 2,2'-thiobis[5-amino-
cas: 118-86-5
chemspiderid: 60404
dtxsid: DTXSID8059479
formula: C12H12N2O6S3
inchikey: CHBFUBKXMBQCKO-UHFFFAOYSA-N
norman_susdat_id: NS00023828
pubchem_cid: 67053
smiles: Nc1cc(c(Sc2ccc(N)cc2S(=O)(=O)O)cc1)S(=O)(=O)O
inchi:
InChI=1S/C12H12N2O6S3/c13-7-1-3-9(11(5-7)22(15,16)17)21-10-4-2-8(14)6-12(10)23(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)


name: 1,3-diphenylguanidinium phthalate
cas: 118-99-0
formula: C13H13N3.1/2C8H6O4
inchikey: KFXKTRNHRONVKY-UHFFFAOYSA-N
norman_susdat_id: NS00079419
smiles: [O-]C(=O)c1ccccc1C(=O)[O-].N=C(Nc2ccccc2)[NH2+]c3ccccc3.N=C(Nc4ccccc4)[NH2+]c5ccccc5
inchi:
InChI=1/2C13H13N3.C8H6O4/c2*14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*1-10H,(H3,14,15,16);1-4H,(H,9,10)(H,11,12)


name: Testosterone glucuronide
cas: 1180-25-2
chebiid: CHEBI:28835
dtxsid: DTXSID00904352
formula: C25H36O8
inchikey: NIKZPECGCSUSBV-HMAFJQTKSA-N
norman_susdat_id: NS00096949
inchi:
InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

smiles:
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C


name: Acetylepipodophyllotoxin
cas: 1180-35-4
chemspiderid: 10308058
formula: C24H24O9
inchikey: SASVNKPCTLROPQ-UHFFFAOYNA-N
norman_susdat_id: NS00067865
pubchem_cid: 14160030
inchi:
InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22+/m0/s1


name: Cholest-5-en-3ß-yl isobutyrate
cas: 1180-43-4
dtxsid: DTXSID40922590
formula: C31H52O2
inchikey: PUUPGXQPWDWTPH-GTPODGLVSA-N
norman_susdat_id: NS00045504
pubchem_cid: 102012
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C(C)C
inchi:
InChI=1/C31H52O2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(32)21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3


name: Limoni
cas: 1180-71-8
chebiid: CHEBI:16226
chemspiderid: 156367
dtxsid: DTXSID8045985
formula: C26H30O8
inchikey: KBDSLGBFQAGHBE-MSGMIQHVSA-N
norman_susdat_id: NS00015860
pubchem_cid: 179651
smiles: CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
inchi:
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1


name: Sodium 2-[[(3a,5ß,12a)-3,12-dihydroxy-24-oxocholan-24-yl]amino]ethane-1-sulphonate
cas: 1180-95-6
dtxsid: DTXSID00922591
formula: C26H45NO6S
inchikey: YXHRQQJFKOHLAP-FVCKGWAHSA-M
norman_susdat_id: NS00045535
pubchem_cid: 3724653
smiles: [Na+].O=C(NCCS(=O)(=O)[O-])CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
inchi:
InChI=1/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1


name: (2S)-2-(Nonafluorobutyl)octan-1-ol
cas: 1180131-16-1
dtxsid: DTXSID70895324
formula: C12H17F9O
inchikey: YZHBNWFCJSAYBH-QMMMGPOBSA-N
norman_susdat_id: NS00111392
smiles: CCCCCC[C@@H](CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C12H17F9O/c1-2-3-4-5-6-8(7-22)9(13,14)10(15,16)11(17,18)12(19,20)21/h8,22H,2-7H2,1H3/t8-/m0/s1


cas: 118037-22-2
formula: C31H32O4
norman_susdat_id: NS00101636
name:
Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.'-[(1-methylethylidene)di-4,1-phenylene]bis[.omega.-[(bicyclo[2.2.1]hept-5-en-2-ylcarbonyl)oxy]-


name: Zoledronate
cas: 118072-93-8
chebiid: CHEBI:46557
chemspiderid: 61986
dtxsid: DTXSID0042668
formula: C5H10N2O7P2
inchikey: XRASPMIURGNCCH-UHFFFAOYSA-N
norman_susdat_id: NS00006387
pubchem_cid: 68740
smiles: OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
inchi:
InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)


name: Clarithromycin N-oxide
cas: 118074-07-0
chemspiderid: 9495187
dtxsid: DTXSID30891488
formula: C38H69N1O14
inchikey: KDRPFIWYMNONLJ-KCBOHYOISA-N
norman_susdat_id: NS00000635
pubchem_cid: 11320230
inchi:
InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1

smiles:
[O-][N+](C)(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]3O


name: Clomocycline
cas: 1181-54-0
chebiid: CHEBI:59589
dtxsid: DTXSID80905089
formula: C23H25ClN2O9
inchikey: GJGDLRSSCNAKGL-KMVLDZISSA-N
norman_susdat_id: NS00069836
smiles: CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
inchi:
InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1


cas: 118102-37-7
dtxsid: DTXSID00882762
norman_susdat_id: NS00108902
name:
Alcohols, C8-14, .gamma.-.omega.-perfluoro, reaction products with epichlorohydrin, polyethylene glycol monomethyl ether and N,N',2-tris(6-isocyanatohexyl) imidodicarbonic diamide


cas: 118102-38-8
dtxsid: DTXSID50882792
norman_susdat_id: NS00110644
name:
Alcohols, C8-14, .gamma.-.omega.-perfluoro, reaction products with epichlorohydrin, tetrahydrofuran homopolymer and N,N',2-tris(6-isocyanatohexyl)imidodicarbonic diamide


name: Spiroxamine
cas: 118134-30-8
chebiid: CHEBI:9242
chemspiderid: 77719
dtxsid: DTXSID1034212
formula: C18H35N1O2
inchikey: PUYXTUJWRLOUCW-UHFFFAOYSA-N
norman_susdat_id: NS00009694
pubchem_cid: 86160
smiles: CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
eea_notation: CAS_118134-30-8
inchi:
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3


name: Cholesta-5,7-dien-3-ß-yl benzoate
cas: 1182-06-5
chebiid: CHEBI:34633
dtxsid: DTXSID30883661
formula: C34H48O2
inchikey: IHOQNBAZWVTKFK-BVBBTSNESA-N
norman_susdat_id: NS00046039
pubchem_cid: 102013
smiles: O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)CC1)C=5C=CC=CC5
inchi:
InChI=1/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3


name: Cholest-5-ene-3-beta-yl heptanoate
cas: 1182-07-6
dtxsid: DTXSID30922625
formula: C34H58O2
inchikey: KXWDMNPRHKRGKB-DYQRUOQXSA-N
norman_susdat_id: NS00046040
pubchem_cid: 102014
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCC
inchi:
InChI=1/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3


name: 1,4-Dicaffeoylquinic acid
cas: 1182-34-9
chemspiderid: 5020639
dtxsid: DTXSID1033373
formula: C25H24O12
inchikey: IYXQRCXQQWUFQV-BBLPPJRLSA-N
norman_susdat_id: NS00023804
pubchem_cid: NA
smiles: OC1CC(CC(O)C1OC(=O)/C=C/c1ccc(O)c(O)c1)(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
inchi:
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25-/m1/s1


name: Cholesteryl octanoate
cas: 1182-42-9
chemspiderid: 92156
dtxsid: DTXSID00152038
formula: C35H60O2
inchikey: SKLBBRQPVZDTNM-SJTWHRLHSA-N
norman_susdat_id: NS00023805
pubchem_cid: 102015
smiles: CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
inchi:
InChI=1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1


name: Cholest-5-en-3ß-yl toluene-p-sulphonate
cas: 1182-65-6
dtxsid: DTXSID90922626
formula: C34H52O3S
inchikey: RNZDACWUXZHQMI-CRQOXBRUSA-N
norman_susdat_id: NS00044759
pubchem_cid: 10907651
smiles: O=S(=O)(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C5=CC=C(C=C5)C
inchi:
InChI=1/C34H52O3S/c1-23(2)8-7-9-25(4)30-16-17-31-29-15-12-26-22-27(37-38(35,36)28-13-10-24(3)11-14-28)18-20-33(26,5)32(29)19-21-34(30,31)6/h10-14,23,25,27,29-32H,7-9,15-22H2,1-6H3


name: Cholesteryl nonanoate
cas: 1182-66-7
chemspiderid: 13795
dtxsid: DTXSID70889364
formula: C36H62O2
inchikey: WCLNGBQPTVENHV-UHFFFAOYSA-N
norman_susdat_id: NS00013459
pubchem_cid: 14448
smiles: CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
inchi:
InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3


name: Peruvosid
cas: 1182-87-2
chebiid: CHEBI:38148
chemspiderid: 13076852
dtxsid: DTXSID70881388
formula: C23H32O5
inchikey: JNTNUSUPTSNMNJ-NNNAONFXSA-N
norman_susdat_id: NS00010560
pubchem_cid: 12302396
smiles: O=C/1OCC(=C1)[C@@H]2[C@@]4([C@](O)(CC2)[C@@H]5CC[C@@H]3C[C@@H](O)CC[C@]3(C=O)[C@H]5CC4)C
inchi:
InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1


name: Benzoic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, 2-(dimethylamino)ethyl ester, monohydrochloride
cas: 118207-99-1
chemspiderid: 5020877
dtxsid: DTXSID1073812
formula: C21H21N3O3
inchikey: KDCABFSKIRXMLK-UHFFFAOYSA-N
norman_susdat_id: NS00023803
pubchem_cid: NA
smiles: Cl.CN(C)CCOC(=O)c1c(cccc1)N=Nc1c(O)ccc2ccccc12
inchi:
InChI=1S/C21H21N3O3/c1-24(2)13-14-27-21(26)17-9-5-6-10-18(17)22-23-20-16-8-4-3-7-15(16)11-12-19(20)25/h3-12,25H,13-14H2,1-2H3/b23-22+


name: 2-chloro-4-({1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl}amino)-3-methylbenzonitrile
cas: 1182367-47-0
formula: C20H16ClN5O2
inchikey: XMBUPPIEVAFYHO-KPZWWZAWSA-N
norman_susdat_id: NS00072876
pubchem_cid: 44200882
smiles: Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl
inchi:
InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1


name: Fodipir
cas: 118248-91-2
chemspiderid: 54690
dtxsid: DTXSID1043960
formula: C22H32N4O14P2
inchikey: SQKUFYLUXROIFM-UHFFFAOYSA-N
norman_susdat_id: NS00002640
pubchem_cid: 60683
smiles: Cc1ncc(COP(O)(O)=O)c(CN(CCN(CC(O)=O)Cc2c(COP(O)(O)=O)cnc(C)c2O)CC(O)=O)c1O
inchi:
InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)


name: 3-[(3R)-3-Amino-1,2,3,4-tetrahydro-9H-carbazol-9-yl]propanoic acid
cas: 1182722-58-2
chemspiderid: 28294105
dtxsid: DTXSID70677364
formula: C15H18N2O2
inchikey: RRWZRHNYCZSEBR-UHFFFAOYSA-N
norman_susdat_id: NS00004295
pubchem_cid: 70870944
smiles: NC1CCc2c(C1)c1ccccc1n2CCC(O)=O
inchi:
InChI=1S/C15H18N2O2/c16-10-5-6-14-12(9-10)11-3-1-2-4-13(11)17(14)8-7-15(18)19/h1-4,10H,5-9,16H2,(H,18,19)


name: Lafutidine
cas: 118288-08-7
dtxsid: DTXSID60861250
formula: C22H29N3O4S
inchikey: KMZQAVXSMUKBPD-FQRQDQBPSA-N
norman_susdat_id: NS00099434
smiles: O=C(C[S@](=O)Cc1ccco1)NC/C=CCOc1cc(CN2CCCCC2)ccn1
inchi:
InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-/t30-/m1/s1


name: Tazarotene
cas: 118292-40-3
chebiid: CHEBI:32184
chemspiderid: 5188
dtxsid: DTXSID5046691
formula: C21H21N1O2S1
inchikey: OGQICQVSFDPSEI-UHFFFAOYSA-N
norman_susdat_id: NS00006771
pubchem_cid: 5381
smiles: CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1
inchi:
InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3


name: Cholest-5-en-3-ß-yl decanoate
cas: 1183-04-6
dtxsid: DTXSID00922657
formula: C37H64O2
inchikey: LJGMGXXCKVFFIS-IATSNXCDSA-N
norman_susdat_id: NS00046041
pubchem_cid: 10053034
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCC
inchi:
InChI=1/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3


cas: 1183-12-6
formula: C33H36O7
inchikey: COQAPWLZSHQTKA-UHFFFAOYSA-N
norman_susdat_id: NS00045505
pubchem_cid: 543652
smiles: O=CC(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)C)C2=O)C
name:
2-Butenal, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, [1R-[1a,1(Z),3aß,5a,14aS*]]-

inchi:
InChI=1/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3


name: (20<U+03BE>)-3ß-[(6-deoxy-a-L-mannopyranosyl)oxy]-1ß,5ß,11a,14,19-pentahydroxycardanolide
cas: 1183-35-3
dtxsid: DTXSID60922658
formula: C29H46O12
inchikey: ZTFGOPUOTATSAL-UHFFFAOYSA-N
norman_susdat_id: NS00044760
pubchem_cid: 3068
smiles: O=C1OCC(C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(O)C6O)CC(O)C5(CO)C4C(O)CC23C
inchi:
InChI=1/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3


name: 12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-fluoro-12-methyl-
cas: 118337-09-0
chemspiderid: 77866
dtxsid: DTXSID6073075
formula: C30H44F1O2P1
inchikey: MYMKXVFDVQUQLG-UHFFFAOYSA-N
norman_susdat_id: NS00011384
pubchem_cid: 86348
smiles: C1=C3C(=C(C=C1C(C)(C)C)C(C)(C)C)OP(OC2=C(C=C(C=C2C3C)C(C)(C)C)C(C)(C)C)F
inchi:
InChI=1S/C30H44FO2P/c1-18-21-14-19(27(2,3)4)16-23(29(8,9)10)25(21)32-34(31)33-26-22(18)15-20(28(5,6)7)17-24(26)30(11,12)13/h14-18H,1-13H3


name: Nodularin
cas: 118399-22-7
chebiid: CHEBI:80043
chemspiderid: 10471625
dtxsid: DTXSID60880022
formula: C41H60N8O10
inchikey: IXBQSRWSVIBXNC-HSKGSTCASA-N
norman_susdat_id: NS00000583
pubchem_cid: 14217092
inchi:
InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1

smiles:
NC(=N)NCCC[C@@H]2NC(=O)[C@@H](C)[C@@H](NC(=O)C(=CC)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](/C=C/C(/C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC2=O)C(=O)O)C(O)=O


name: Tpn
cas: 1184-16-3
chebiid: CHEBI:18009
dtxsid: DTXSID30861580
formula: C21H29N7O17P3
inchikey: XJLXINKUBYWONI-NNYOXOHSSA-O
norman_susdat_id: NS00070399
pubchem_cid: 5886
inchi:
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

smiles:
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1


name: Disulfides, bis(.gamma.-.omega.-perfluoro-C6-20-alkyl)
cas: 118400-71-8
chemspiderid: 2343174
dtxsid: DTXSID70881984
formula: C12H14F12S2
inchikey: CIZUOSOWGOENRE-UHFFFAOYSA-N
norman_susdat_id: NS00009555
pubchem_cid: 3086586
smiles: CC(F)(F)C(F)(F)C(F)(F)CCSSCCC(F)(F)C(F)(F)C(C)(F)F
inchi:
InChI=1S/C12H14F12S2/c1-7(13,14)11(21,22)9(17,18)3-5-25-26-6-4-10(19,20)12(23,24)8(2,15)16/h3-6H2,1-2H3


cas: 1184182-45-3
inchikey: JFLJNZLAZSOQBY-UHFFFAOYSA-N
norman_susdat_id: NS00078087
smiles: O.CC(=O)NC(CCC(O)=O)C(O)=O.COc1cc2CC(CN)c2cc1OC
name:
Salt of N-acetyl-L-glutamic acid and 1-[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methanamine (1:1), monohydrate


name: N-[4-(Dimethylamino)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
cas: 118454-01-6
dtxsid: DTXSID60896108
formula: C14H15F15N2O
inchikey: XGOMMFOXIOYADC-UHFFFAOYSA-N
norman_susdat_id: NS00111096
smiles: CN(C)CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H15F15N2O/c1-31(2)6-4-3-5-30-7(32)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h3-6H2,1-2H3,(H,30,32)


name: Dibutylbis(dodecylthio)stannane
cas: 1185-81-5
dtxsid: DTXSID2024959
formula: C32H68S2Sn
inchikey: FFGHLLOLFQHABK-UHFFFAOYSA-L
norman_susdat_id: NS00044809
pubchem_cid: NA
smiles: S(CCCCCCCCCCCC)[Sn](SCCCCCCCCCCCC)(CCCC)CCCC
inchi:
InChI=1/2C12H26S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-4-2;/h2*13H,2-12H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/rC32H68S2Sn/c1-5-9-13-15-17-19-21-23-25-27-29-33-35(31-11-7-3,32-12-8-4)34-30-28-26-24-22-20-18-16-14-10-6-2/h5-32H2,1-4H3


name: 7-Bromo-5-[(~2~H_4_)pyridin-2-yl]-1,3-dihydro-2H-1,4-benzodiazepin-2-one
cas: 1185022-85-8
dtxsid: DTXSID10675723
formula: C14H6D4BrN3O
inchikey: VMIYHDSEFNYJSL-VTBMLFEUSA-N
norman_susdat_id: NS00093630
smiles: [2H]C1=NC(=C([2H])C([2H])=C1[2H])C1=NCC(=O)NC2=C1C=C(Br)C=C2
inchi:
InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)/i1D,2D,3D,6D


name: Amisulpride-met 18 -399
cas: 1185241-40-0
chemspiderid: NA
formula: C18H29N3O5S1
inchikey: DBKDZRDLSJJHTJ-UHFFFAOYSA-N
norman_susdat_id: NS00000727
pubchem_cid: NA
smiles: S(=O)(c1c(N)c(OC)c(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O
inchi:
InChI=1S/C18H29N3O5S/c1-5-21-9-7-8-12(21)11-20-18(22)13-10-14(27(23,24)6-2)15(19)17(26-4)16(13)25-3/h10,12H,5-9,11,19H2,1-4H3,(H,20,22)


name: Icaritin
cas: 118525-40-9
chemspiderid: 4477409
dtxsid: DTXSID00152154
formula: C21H20O6
inchikey: TUUXBSASAQJECY-UHFFFAOYSA-N
norman_susdat_id: NS00014982
pubchem_cid: 5318980
smiles: COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O
inchi:
InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3


name: Azoxystrobin acid
cas: 1185255-09-7
chebiid: CHEBI:83496
chemspiderid: 11230402
dtxsid: DTXSID10891507
formula: C21H15N3O5
inchikey: IKCXDZCEWZARFL-FOWTUZBSSA-N
norman_susdat_id: NS00000374
pubchem_cid: 21584515
smiles: CO\C=C(\C(O)=O)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1
inchi:
InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+


name: N-[(2S)-1-Amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]-1H-indazole-3-carboxamide
cas: 1185282-01-2
chemspiderid: 28537614
dtxsid: DTXSID70728845
formula: C20H21F1N4O2
inchikey: AKOOIMKXADOPDA-KRWDZBQOSA-N
norman_susdat_id: NS00017252
pubchem_cid: 58124325
smiles: CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
inchi:
InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1


name: APP-FUBINACA
cas: 1185282-03-4
chemspiderid: 58789142
formula: C24H21F1N4O2
inchikey: TZXBEYFALIFOAG-FQEVSTJZSA-N
norman_susdat_id: NS00017991
pubchem_cid: 58124515
smiles: C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C2=NN(C3=CC=CC=C32)CC4=CC=C(C=C4)F
inchi:
InChI=1S/C24H21FN4O2/c25-18-12-10-17(11-13-18)15-29-21-9-5-4-8-19(21)22(28-29)24(31)27-20(23(26)30)14-16-6-2-1-3-7-16/h1-13,20H,14-15H2,(H2,26,30)(H,27,31)/t20-/m0/s1


cas: 118570-85-7
dtxsid: DTXSID50882813
norman_susdat_id: NS00110646
name:
2-Propenoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester, polymer with rel-(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-propenoate


name: APP-CHMINACA
cas: 1185887-14-2
chemspiderid: 48063640
formula: C24H28N4O2
inchikey: DMHWDSGURMXMGE-FQEVSTJZSA-N
norman_susdat_id: NS00018003
pubchem_cid: 44206137
smiles: C1CCC(CC1)CN2C3=CC=CC=C3C(=N2)C(=O)NC(CC4=CC=CC=C4)C(=O)N
inchi:
InChI=1S/C24H28N4O2/c25-23(29)20(15-17-9-3-1-4-10-17)26-24(30)22-19-13-7-8-14-21(19)28(27-22)16-18-11-5-2-6-12-18/h1,3-4,7-10,13-14,18,20H,2,5-6,11-12,15-16H2,(H2,25,29)(H,26,30)/t20-/m0/s1


name: AB-CHMINACA
cas: 1185887-21-1
chemspiderid: 30646774
formula: C20H28N4O2
inchikey: KJNZIEGLNLCWTQ-KRWDZBQOSA-N
norman_susdat_id: NS00017926
pubchem_cid: 44206133
smiles: CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3
inchi:
InChI=1S/C20H28N4O2/c1-13(2)17(19(21)25)22-20(26)18-15-10-6-7-11-16(15)24(23-18)12-14-8-4-3-5-9-14/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H2,21,25)(H,22,26)/t17-/m0/s1


name: AB-CHMINACA metabolite M2
cas: 1185887-51-7
chemspiderid: 32741698
formula: C20H27N3O3
inchikey: FWDOPMKLKXLVEL-KRWDZBQOSA-N
norman_susdat_id: NS00018096
pubchem_cid: 44207516
smiles: CC(C)C(C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3
inchi:
InChI=1S/C20H27N3O3/c1-13(2)17(20(25)26)21-19(24)18-15-10-6-7-11-16(15)23(22-18)12-14-8-4-3-5-9-14/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H,21,24)(H,25,26)/t17-/m0/s1


name: MDMB-CHMINACA
cas: 1185888-32-7
chemspiderid: 32055574
formula: C22H31N3O3
inchikey: DGQMLBSSRFFINY-LJQANCHMSA-N
norman_susdat_id: NS00017923
pubchem_cid: 121491808
smiles: CC(C)(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3
inchi:
InChI=1S/C22H31N3O3/c1-22(2,3)19(21(27)28-4)23-20(26)18-16-12-8-9-13-17(16)25(24-18)14-15-10-6-5-7-11-15/h8-9,12-13,15,19H,5-7,10-11,14H2,1-4H3,(H,23,26)/t19-/m1/s1


name: MAB-CHMINACA metabolite M2
cas: 1185889-12-6
chemspiderid: NA
formula: C21H29N3O3
inchikey: BDFKDDNZVYVPRC-GOSISDBHSA-N
norman_susdat_id: NS00018163
pubchem_cid: 44206361
smiles: CC(C)(C)C(C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3
inchi:
InChI=1S/C21H29N3O3/c1-21(2,3)18(20(26)27)22-19(25)17-15-11-7-8-12-16(15)24(23-17)13-14-9-5-4-6-10-14/h7-8,11-12,14,18H,4-6,9-10,13H2,1-3H3,(H,22,25)(H,26,27)/t18-/m1/s1


name: Prostanozol
cas: 1186001-41-1
dtxsid: DTXSID40152178
formula: C25H38N2O2
inchikey: AGJAMJZFPDQSEW-KOTDIDPQSA-N
norman_susdat_id: NS00067954
smiles: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC5=C(C[C@]34C)C=NN5)[C@@H]1CC[C@@H]2OC1CCCCO1
inchi:
InChI=1S/C25H38N2O2/c1-24-11-10-20-18(19(24)8-9-22(24)29-23-5-3-4-12-28-23)7-6-17-13-21-16(15-26-27-21)14-25(17,20)2/h15,17-20,22-23H,3-14H2,1-2H3,(H,26,27)/t17-,18-,19-,20-,22-,23?,24-,25-/m0/s1


name: 12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoroheptadecanoyl chloride
cas: 118624-66-1
dtxsid: DTXSID80895577
formula: C17H20ClF13O
inchikey: CLTPPAJDTWVGMU-UHFFFAOYSA-N
norman_susdat_id: NS00111749
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCC(Cl)=O
inchi:
InChI=1S/C17H20ClF13O/c18-11(32)9-7-5-3-1-2-4-6-8-10-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)31/h1-10H2


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorodocos-9-ene
cas: 118642-84-5
dtxsid: DTXSID30895527
formula: C22H27F17
inchikey: ONGKSGMSSKZXAC-UHFFFAOYSA-N
norman_susdat_id: NS00110040
smiles: CCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C22H27F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h13-14H,2-12H2,1H3


cas: 118694-32-9
dtxsid: DTXSID20379806
formula: C14F30
inchikey: PCEMNVWCINQDOH-UHFFFAOYSA-N
norman_susdat_id: NS00109508
name:
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-tetracosafluoro-2,11-bis(trifluoromethyl)dodecane

inchi:
InChI=1S/C14F30/c15-1(11(33,34)35,12(36,37)38)3(17,18)5(21,22)7(25,26)9(29,30)10(31,32)8(27,28)6(23,24)4(19,20)2(16,13(39,40)41)14(42,43)44

smiles:
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F


name: N-(N-L-leucylglycyl)glycine
cas: 1187-50-4
chebiid: CHEBI:74538
formula: C10H19N3O4
inchikey: VWHGTYCRDRBSFI-ZETCQYMHSA-N
norman_susdat_id: NS00045542
pubchem_cid: NA
smiles: O=C(O)CNC(=O)CNC(=O)C(N)CC(C)C
inchi:
InChI=1/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)


name: Transfluthrin
cas: 118712-89-3
chebiid: CHEBI:32253
chemspiderid: 570973
dtxsid: DTXSID4046812
formula: C15H12Cl2F4O2
inchikey: DDVNRFNDOPPVQJ-HQJQHLMTSA-N
norman_susdat_id: NS00005640
pubchem_cid: 656612
smiles: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F
inchi:
InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1


cas: 1187311-45-0
dtxsid: DTXSID10882814
norman_susdat_id: NS00109268
name:
Copolymer of chloroethene / docosyl acrylate / 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methacrylate / bis(2-ethylhexyl) maleate / 2-hydroxyethyl methacrylate


cas: 1187311-64-3
dtxsid: DTXSID30882836
norman_susdat_id: NS00109968
name:
Copolymer of octadecyl acrylate / chloroethene / docosyl acrylate / 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methacrylate / N-(hydroxymethyl)acrylamide


name: Baricitinib
cas: 1187594-09-7
chebiid: CHEBI:95341
dtxsid: DTXSID30152228
formula: C16H17N7O2S
inchikey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
norman_susdat_id: NS00072974
pubchem_cid: 44205240
smiles: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
inchi:
InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)


name: 2-[(diphenylmethyl)sulfonyl]acetamide
cas: 118779-53-6
chemspiderid: 4962374
dtxsid: DTXSID10424213
formula: C15H15N1O3S1
inchikey: ZESNOWZYHYRSRY-UHFFFAOYSA-N
norman_susdat_id: NS00001278
pubchem_cid: 6460146
smiles: OC(=N)CS(=O)(=O)C(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C15H15NO3S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)


cas: 118800-30-9
chemspiderid: NA
formula: C30H50O12
inchikey: MQTGBHMQHUTGPB-UHFFFAOYSA-N
norman_susdat_id: NS00009945
pubchem_cid: NA
smiles: CCC(COCCOCC(C)OC(=O)C=C)(COCCOC(C)COC(=O)C=C)COCCOC(C)COC(=O)C=C
name:
2-[2-[2-[2-(1-methyl-2-prop-2-enoyloxy-ethoxy)ethoxymethyl]-2-[2-(2-prop-2-enoyloxypropoxy)ethoxymethyl]butoxy]ethoxy]propyl prop-2-enoate

inchi:
InChI=1S/C30H50O12/c1-8-27(31)40-19-24(5)38-16-14-36-22-30(11-4,21-35-13-12-34-18-26(7)42-29(33)10-3)23-37-15-17-39-25(6)20-41-28(32)9-2/h8-10,24-26H,1-3,11-23H2,4-7H3


cas: 118826-52-1
dtxsid: DTXSID70896730
formula: C26H21F15O2
inchikey: OSQAPZGHDQYVKC-AWEZNQCLSA-N
norman_susdat_id: NS00111515
smiles: CC[C@H](C)Cc1ccc(cc1)-c1ccc(cc1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
name:
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4'-[(2S)-2-methylbutyl][1,1'-biphenyl]-4-carboxylate

inchi:
InChI=1S/C26H21F15O2/c1-3-14(2)12-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19(42)43-13-20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1


name: N5-[imino(phosphonoamino)methyl]L-ornithine
cas: 1189-11-3
chebiid: CHEBI:18412
chemspiderid: 4444416
formula: C6H15N4O5P1
inchikey: CCTIOCVIZPCTGO-BYPYZUCNSA-N
norman_susdat_id: NS00023830
pubchem_cid: 92150
smiles: C([C@H](CCCNC(NP(=O)(O)O)=N)N)(O)=O
inchi:
InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1


name: Sodium hydrogen ((perfluorohexyl)ethyl)phosphonate
cas: 1189052-95-6
dtxsid: DTXSID10893546
formula: C8H5F13NaO3P
inchikey: QCTIZHWNBDDDDN-UHFFFAOYSA-M
norman_susdat_id: NS00109308
smiles: [Na+].[H]C([H])(CP(O)([O-])=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C8H6F13O3P.Na/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h1-2H2,(H2,22,23,24);/q;+1/p-1


name: Ethyl hydrogen (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonate
cas: 1189052-97-8
dtxsid: DTXSID40895654
formula: C10H10F13O3P
inchikey: VCDRIXYHTRFOBV-UHFFFAOYSA-N
norman_susdat_id: NS00110388
smiles: CCOP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C10H10F13O3P/c1-2-26-27(24,25)4-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-4H2,1H3,(H,24,25)


name: PB-7
cas: 118910-83-1
chemspiderid: NA
formula: C19H23Cl1N2O3S1
inchikey: NJUKOAUUDPMBRV-UHFFFAOYSA-N
norman_susdat_id: NS00002739
pubchem_cid: 14372649
smiles: CC(C)(C)n1ncc(SCc2ccc(cc2)C(C)(C)C(O)=O)c(Cl)c1=O
inchi:
InChI=1S/C19H23ClN2O3S/c1-18(2,3)22-16(23)15(20)14(10-21-22)26-11-12-6-8-13(9-7-12)19(4,5)17(24)25/h6-10H,11H2,1-5H3,(H,24,25)


name: Perfluorodecahydro-1-(perfluorobutyl)naphthalene
cas: 118914-93-5
dtxsid: DTXSID20893335
formula: C14F26
inchikey: KOQYZEXXQFIMRZ-UHFFFAOYSA-N
norman_susdat_id: NS00109650
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
inchi:
InChI=1/C14F26/c15-1-2(16,7(24,25)11(32,33)10(30,31)4(1,18)19)5(20,21)9(28,29)6(22,23)3(1,17)8(26,27)12(34,35)13(36,37)14(38,39)40


name: Perfluorodecahydro-1-t-butylnaphthalene
cas: 118914-94-6
dtxsid: DTXSID80893336
formula: C14F26
inchikey: BCIWNNGCWCBYOU-UHFFFAOYSA-N
norman_susdat_id: NS00111700
smiles: FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
inchi:
InChI=1/C14F26/c15-2(1(12(32,33)34,13(35,36)37)14(38,39)40)3(16)4(17,7(22,23)9(26,27)5(2,18)19)8(24,25)11(30,31)10(28,29)6(3,20)21


name: Perfluorodecahydro-1-sec-butylnaphthalene
cas: 118945-64-5
dtxsid: DTXSID40893337
formula: C14F26
inchikey: UXDVPDNPYSNUIP-UHFFFAOYSA-N
norman_susdat_id: NS00110334
smiles: FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
inchi:
InChI=1/C14F26/c15-1-2(16,4(18,13(35,36)37)9(27,28)14(38,39)40)6(21,22)10(29,30)7(23,24)3(1,17)8(25,26)12(33,34)11(31,32)5(1,19)20


name: Perfluorodecahydro-1-isobutylnaphthalene
cas: 118945-65-6
dtxsid: DTXSID00893338
formula: C14F26
inchikey: ZQMSTIVEUWHCPI-UHFFFAOYSA-N
norman_susdat_id: NS00108937
smiles: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
inchi:
InChI=1/C14F26/c15-1-2(16,5(19,20)4(18,13(35,36)37)14(38,39)40)7(23,24)10(29,30)8(25,26)3(1,17)9(27,28)12(33,34)11(31,32)6(1,21)22


name: Acetobutolol
cas: 1189500-68-2
dtxsid: DTXSID70872933
formula: C18H28N2O4
inchikey: GOEMGAFJFRBGGG-HNNXBMFYSA-N
norman_susdat_id: NS00068235
pubchem_cid: 155083
smiles: CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C(C)=O)c1
inchi:
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/t15-/m0/s1


cas: 118974-02-0
formula: C22H25N3O3
inchikey: DBEYVIGIPJSTOR-UHFFFAOYSA-N
norman_susdat_id: NS00097392
smiles: CC(=CC1C2=C(CC3N1C(=O)C4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C
name:
9-Methoxy-12-(2-methyl-1-propen-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione

inchi:
InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3


cas: 1189909-96-3
chemspiderid: 22546932
dtxsid: DTXSID20675850
formula: C14H9Cl1F3N1O4
inchikey: WILFXLMJFSKQRP-UHFFFAOYSA-N
norman_susdat_id: NS00007653
pubchem_cid: 46781323
smiles: Oc1cc(Cl)cc2c1NC(=O)OC2(C#CC1(O)CC1)C(F)(F)F
name:
6-Chloro-8-hydroxy-4-[(1-hydroxycyclopropyl)ethynyl]-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one

inchi:
InChI=1S/C14H9ClF3NO4/c15-7-5-8-10(9(20)6-7)19-11(21)23-13(8,14(16,17)18)4-3-12(22)1-2-12/h5-6,20,22H,1-2H2,(H,19,21)


name: Framycetin | Neomycin
cas: 119-04-0
chebiid: CHEBI:7508
dtxsid: DTXSID2023359
formula: C23H46N6O13
inchikey: PGBHMTALBVVCIT-VCIWKGPPSA-N
norman_susdat_id: NS00072944
pubchem_cid: 8378
inchi:
InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

smiles:
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O


name: Ditridecyl phthalate
cas: 119-06-2
chemspiderid: 8076
dtxsid: DTXSID2025214
formula: C34H58O4
inchikey: YCZJVRCZIPDYHH-UHFFFAOYSA-N
norman_susdat_id: NS00010819
pubchem_cid: 8379
smiles: O=C(OCCCCCCCCCCCCC)c1ccccc1C(=O)OCCCCCCCCCCCCC
inchi:
InChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3


name: Octyl decyl phthalate
cas: 119-07-3
chemspiderid: 8077
dtxsid: DTXSID1047497
formula: C26H42O4
inchikey: LVAGMBHLXLZJKZ-UHFFFAOYSA-N
norman_susdat_id: NS00020935
pubchem_cid: 8380
smiles: CCCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCC
inchi:
InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3


name: Pyridaphenthion
cas: 119-12-0
chebiid: CHEBI:38881
chemspiderid: 8078
dtxsid: DTXSID2042355
formula: C14H17N2O4P1S1
inchikey: CXJSOEPQXUCJSA-UHFFFAOYSA-N
norman_susdat_id: NS00004346
pubchem_cid: 8381
smiles: CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1
inchi:
InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3


name: D-delta-Tocopherol
cas: 119-13-1
chebiid: CHEBI:47772
chemspiderid: 83144
dtxsid: DTXSID1046263
formula: C27H46O2
inchikey: GZIFEOYASATJEH-VHFRWLAGSA-N
norman_susdat_id: NS00015095
pubchem_cid: 92094
smiles: CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C
inchi:
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1


name: 6-Anilino-4-hydroxynaphthalene-2-sulphonic acid
cas: 119-19-7
chemspiderid: 60413
dtxsid: DTXSID20152277
formula: C16H13N1O4S1
inchikey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
norman_susdat_id: NS00023840
pubchem_cid: 67062
smiles: Oc1c2cc(Nc3ccccc3)ccc2cc(c1)S(=O)(=O)O
inchi:
InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)8-11-6-7-13(9-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)


name: Fumitremorgin C
cas: 119-22-2
chebiid: CHEBI:72763
chemspiderid: 357779
formula: C22H25N3O3
inchikey: DBEYVIGIPJSTOR-FHWLQOOXSA-N
norman_susdat_id: NS00011723
pubchem_cid: 403923
smiles: CC(=C[C@H]1c2c(c3ccc(cc3[nH]2)OC)C[C@@H]4N1C(=O)[C@@H]5CCCN5C4=O)C
inchi:
InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1


name: Pteroic acid
cas: 119-24-4
chebiid: CHEBI:37066
chemspiderid: 85769
dtxsid: DTXSID40152279
formula: C14H12N6O3
inchikey: JOAQINSXLLMRCV-UHFFFAOYSA-N
norman_susdat_id: NS00023848
pubchem_cid: 95054
smiles: Nc1nc2ncc(CNc3ccc(cc3)C(=O)O)nc2c(=O)[nH]1
inchi:
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)


name: 4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid
cas: 119-40-4
chemspiderid: 60416
dtxsid: DTXSID0044787
formula: C16H13N1O4S1
inchikey: YGNDWDUEMICDLW-UHFFFAOYSA-N
norman_susdat_id: NS00007651
pubchem_cid: 67065
smiles: Oc1cc(cc2cc(Nc3ccccc3)ccc12)S(O)(=O)=O
inchi:
InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)


name: Efloxate
cas: 119-41-5
chebiid: CHEBI:31531
chemspiderid: 8089
dtxsid: DTXSID3048736
formula: C19H16O5
inchikey: ZVXBAHLOGZCFTP-UHFFFAOYSA-N
norman_susdat_id: NS00001790
pubchem_cid: 8395
smiles: CCOC(=O)COc1ccc2c(c1)oc(cc2=O)-c1ccccc1
inchi:
InChI=1S/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3


name: 2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
cas: 119-47-1
chebiid: CHEBI:172336
chemspiderid: 8092
dtxsid: DTXSID4020870
formula: C23H32O2
inchikey: KGRVJHAUYBGFFP-UHFFFAOYSA-N
norman_susdat_id: NS00010737
pubchem_cid: 8398
smiles: C1=C(C=C(C(=C1C(C)(C)C)O)CC2=CC(=CC(=C2O)C(C)(C)C)C)C
inchi:
InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3


name: Dimorpholamine
cas: 119-48-2
chebiid: CHEBI:31501
chemspiderid: 2981
dtxsid: DTXSID5057628
formula: C20H38N4O4
inchikey: HZTMGWSBSDLALI-UHFFFAOYSA-N
norman_susdat_id: NS00023860
pubchem_cid: 3091
smiles: CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1
inchi:
InChI=1S/C20H38N4O4/c1-3-5-7-21(19(25)23-11-15-27-16-12-23)9-10-22(8-6-4-2)20(26)24-13-17-28-18-14-24/h3-18H2,1-2H3


name: Benzenesulfonic acid, 5-amino-2-[(4-aminophenyl)amino]-
cas: 119-70-0
chemspiderid: 60421
dtxsid: DTXSID1059492
formula: C12H13N3O3S1
inchikey: VKURVCNKVWKGLX-UHFFFAOYSA-N
norman_susdat_id: NS00006922
pubchem_cid: 67070
smiles: Nc1ccc(Nc2ccc(N)cc2S(O)(=O)=O)cc1
inchi:
InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)


name: Benzenesulfonic acid, 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]-
cas: 119-72-2
chemspiderid: 60422
dtxsid: DTXSID6059493
formula: C14H12N2O8S2
inchikey: GHBWBMDGBCKAQU-UHFFFAOYSA-N
norman_susdat_id: NS00023876
pubchem_cid: 67071
smiles: Nc1ccc(/C=C/c2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]
inchi:
InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)/b2-1+


cas: 119-74-4
chemspiderid: 4940744
dtxsid: DTXSID1059494
formula: C18H17N3O7S2
inchikey: OQZZKKAUSICVQC-UHFFFAOYSA-N
norman_susdat_id: NS00023880
pubchem_cid: 67072
smiles: CC1=NN(C(=O)C1)c1cc(c(/C=C/c2c(cc(N)cc2)S(=O)(=O)O)cc1)S(=O)(=O)O
name:
Benzenesulfonic acid, 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]-

inchi:
InChI=1S/C18H17N3O7S2/c1-11-8-18(22)21(20-11)15-7-5-13(17(10-15)30(26,27)28)3-2-12-4-6-14(19)9-16(12)29(23,24)25/h2-7,9-10H,8,19H2,1H3,(H,23,24,25)(H,26,27,28)/b3-2+


name: 2-Naphthalenesulfonic acid, 7-[(4-aminobenzoyl)amino]-4-hydroxy-
cas: 119-77-7
chemspiderid: 60424
dtxsid: DTXSID1059496
formula: C17H14N2O5S1
inchikey: BRIUJVAXLMLKPY-UHFFFAOYSA-N
norman_susdat_id: NS00023883
pubchem_cid: 67074
smiles: Nc1ccc(cc1)C(=O)Nc1cc2c(cc1)c(O)cc(c2)S(=O)(=O)O
inchi:
InChI=1S/C17H14N2O5S/c18-12-3-1-10(2-4-12)17(21)19-13-5-6-15-11(7-13)8-14(9-16(15)20)25(22,23)24/h1-9,20H,18H2,(H,19,21)(H,22,23,24)


name: Benzoic acid, 2,2'-dithiobis-
cas: 119-80-2
chemspiderid: 8102
dtxsid: DTXSID1059498
formula: C14H10O4S2
inchikey: LBEMXJWGHIEXRA-UHFFFAOYSA-N
norman_susdat_id: NS00002994
pubchem_cid: 8409
smiles: OC(=O)c1ccccc1SSc1ccccc1C(O)=O
inchi:
InChI=1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)


name: Arsthinol
cas: 119-96-0
chebiid: CHEBI:135465
formula: C11H14AsNO3S2
inchikey: MRUDSZSRLQAPOG-UHFFFAOYSA-N
norman_susdat_id: NS00079028
smiles: CC(=O)Nc1cc(ccc1O)[As]2SCC(CO)S2
inchi:
InChI=1/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)


name: Palmityl stearate
cas: 1190-63-2
chebiid: CHEBI:75631
chemspiderid: 64086
dtxsid: DTXSID5061586
formula: C34H68O2
inchikey: SSZBUIDZHHWXNJ-UHFFFAOYSA-N
norman_susdat_id: NS00013448
pubchem_cid: 70924
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3


name: CP-609754
cas: 1190094-64-4
dtxsid: DTXSID40152294
formula: C29H22ClN3O2
inchikey: JAHDAIPFBPPQHQ-GDLZYMKVSA-N
norman_susdat_id: NS00069580
pubchem_cid: 46208720
smiles: C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1
inchi:
InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1


name: Glimepiride sulfonamide
cas: 119018-29-0
chemspiderid: 9947203
dtxsid: DTXSID20152297
formula: C16H21N3O4S1
inchikey: AJEMFZRCUKJSES-UHFFFAOYSA-N
norman_susdat_id: NS00023832
pubchem_cid: 11772520
smiles: CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)C1=O
inchi:
InChI=1S/C16H21N3O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7H,3,8-10H2,1-2H3,(H,18,21)(H2,17,22,23)


name: Glimepiride urethane
cas: 119018-30-3
chemspiderid: 17611558
dtxsid: DTXSID80152298
formula: C18H23N3O6S1
inchikey: UZDRZEOOIXNUTE-UHFFFAOYSA-N
norman_susdat_id: NS00023833
pubchem_cid: 16678662
smiles: CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)OC)C1=O
inchi:
InChI=1S/C18H23N3O6S/c1-4-15-12(2)11-21(16(15)22)17(23)19-10-9-13-5-7-14(8-6-13)28(25,26)20-18(24)27-3/h5-8H,4,9-11H2,1-3H3,(H,19,23)(H,20,24)


name: Sofosbuvir
cas: 1190307-88-0
chemspiderid: 26286922
formula: C22H29F1N3O9P1
inchikey: TTZHDVOVKQGIBA-UHFFFAOYSA-N
norman_susdat_id: NS00040675
pubchem_cid: 45375808
smiles: CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1
inchi:
InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)


cas: 1190931-27-1
dtxsid: DTXSID00882626
norman_susdat_id: NS00108891
name:
Acetic acid, 2,2-difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]-, ammonium salt (1:1)


cas: 1190931-39-5
dtxsid: DTXSID70882633
norman_susdat_id: NS00111313
name:
Acetic acid, 2,2-difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]-, potassium salt (1:1)


name: Diisobutylaluminium hydride
cas: 1191-15-7
formula: C8H19Al
inchikey: SIPUZPBQZHNSDW-UHFFFAOYSA-N
norman_susdat_id: NS00080266
smiles: CC(C)C[Al]CC(C)C
inchi:
InChI=1/2C4H9.Al/c2*1-4(2)3;/h2*4H,1H2,2-3H3;/q;;+1/rC8H18Al/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3/q+1


name: Lead succinate
cas: 1191-18-0
formula: C4H6O4.Pb
inchikey: CEYLPYBDQDCTPB-UHFFFAOYSA-L
norman_susdat_id: NS00079513
smiles: [Pb+2].O=C([O-])CCC([O-])=O
inchi:
InChI=1/C4H6O4.Pb.2H/c5-3(6)1-2-4(7)8;;;/h1-2H2,(H,5,6)(H,7,8);;;/q;+4;;/p-2/rC4H6O4.H2Pb/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);1H2/q;+4/p-2


name: Ethyl linolenate
cas: 1191-41-9
chemspiderid: 4899352
dtxsid: DTXSID6025307
formula: C20H34O2
inchikey: JYYFMIOPGOFNPK-XSHSMGBESA-N
norman_susdat_id: NS00013663
pubchem_cid: 6371716
smiles: CCOC(=O)CCCCCCCC=CCC=CCC=CCC
inchi:
InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5+,9-8+,12-11+


name: Sodium myristyl sulfate
cas: 1191-50-0
dtxsid: DTXSID4042416
formula: C14H29NaO4S
inchikey: UPUIQOIQVMNQAP-UHFFFAOYSA-M
norman_susdat_id: NS00076308
smiles: [Na+].CCCCCCCCCCCCCCOS([O-])(=O)=O
inchi:
InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1


name: Barium cadmium tetrastearate
cas: 1191-79-3
formula: C18H36O2.1/4Ba.1/4Cd
inchikey: RGWMBYHTBXZOTN-UHFFFAOYSA-J
norman_susdat_id: NS00079321
inchi:
InChI=1/4C18H36O2.Ba.Cd/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h4*2-17H2,1H3,(H,19,20);;/q;;;;2*+2/p-4

smiles:
[Cd+2].[Ba+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]


name: Mercury dioleate
cas: 1191-80-6
formula: C18H34O2.1/2Hg
inchikey: PCWIWQHAGMGLFA-CVBJKYQLSA-L
norman_susdat_id: NS00079514
smiles: [Hg+2].CCCCCCCC\C=C/CCCCCCCC(=O)[O-].CCCCCCCC\C=C/CCCCCCCC(=O)[O-]
inchi:
InChI=1/2C18H34O2.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2


name: 5,8,11,14-Eicosatetraynoic acid
cas: 1191-85-1
chebiid: CHEBI:94483
dtxsid: DTXSID20152318
formula: C20H24O2
inchikey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
norman_susdat_id: NS00096692
smiles: CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
inchi:
InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)


name: Perfluorodecahydro-2-n-butylnaphthalene
cas: 119107-96-9
dtxsid: DTXSID60893339
formula: C14F26
inchikey: DUJGJLZIVIMXGT-UHFFFAOYSA-N
norman_susdat_id: NS00111011
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
inchi:
InChI=1/C14F26/c15-1-2(16,7(24,25)11(32,33)10(30,31)6(1,22)23)5(20,21)8(26,27)3(17,4(1,18)19)9(28,29)12(34,35)13(36,37)14(38,39)40


name: Perfluorodecahydro-2-t-butylnaphthalene
cas: 119107-97-0
dtxsid: DTXSID10893344
formula: C14F26
inchikey: MCVDPFNNIYSXKJ-UHFFFAOYSA-N
norman_susdat_id: NS00109301
smiles: FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
inchi:
InChI=1/C14F26/c15-2(1(12(32,33)34,13(35,36)37)14(38,39)40)5(18,19)3(16)4(17,7(22,23)6(2,20)21)9(26,27)11(30,31)10(28,29)8(3,24)25


name: Iowh032
cas: 1191252-49-9
formula: C22H15Br2N3O4
inchikey: DSFNLJXHXBIKDS-UHFFFAOYSA-N
norman_susdat_id: NS00072893
smiles: O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1
inchi:
InChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)


name: Flupoxam
cas: 119126-15-7
chebiid: CHEBI:81818
chemspiderid: 77871
dtxsid: DTXSID7057943
formula: C19H14Cl1F5N4O2
inchikey: AOQMRUTZEYVDIL-UHFFFAOYSA-N
norman_susdat_id: NS00001133
pubchem_cid: 86353
smiles: NC(=O)c1nc(-c2ccccc2)n(n1)-c1ccc(Cl)c(COCC(F)(F)C(F)(F)F)c1
inchi:
InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)


name: N-(2-Carboxyethyl)-3-[(perfluoro-1-oxononyl)amino]-N,N-dimethyl-1-propanaminium
cas: 119131-05-4
dtxsid: DTXSID70893340
formula: C17H18F17N2O3
inchikey: ZGBMFNJIPSRTBS-UHFFFAOYSA-O
norman_susdat_id: NS00111366
smiles: C[N+](C)(CCCN=C(/O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(O)=O
inchi:
InChI=1S/C17H17F17N2O3/c1-36(2,7-4-8(37)38)6-3-5-35-9(39)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-7H2,1-2H3,(H-,35,37,38,39)/p+1


name: Perfluorodecahydro-2-sec-butylnaphthalene
cas: 119141-86-5
dtxsid: DTXSID90893342
formula: C14F26
inchikey: CMVCRECMKJTVFK-UHFFFAOYSA-N
norman_susdat_id: NS00112049
smiles: FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
inchi:
InChI=1/C14F26/c15-1-2(16,9(27,28)12(33,34)11(31,32)8(1,25)26)6(21,22)7(23,24)3(17,5(1,19)20)4(18,13(35,36)37)10(29,30)14(38,39)40


name: Perfluorodecahydro-2-iso-butylnaphthalene
cas: 119141-87-6
dtxsid: DTXSID50893343
formula: C14F26
inchikey: OHZUHWZEGWCNQX-UHFFFAOYSA-N
norman_susdat_id: NS00110678
smiles: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
inchi:
InChI=1/C14F26/c15-1-2(16,9(27,28)12(33,34)11(31,32)8(1,25)26)7(23,24)10(29,30)3(17,5(1,19)20)6(21,22)4(18,13(35,36)37)14(38,39)40


name: Esomeprazole
cas: 119141-88-7
chebiid: CHEBI:50275
chemspiderid: 7843323
dtxsid: DTXSID4044292
formula: C17H19N3O3S
inchikey: SUBDBMMJDZJVOS-DEOSSOPVSA-N
norman_susdat_id: NS00098762
pubchem_cid: 9568614
smiles: Cc1cnc(c(c1OC)C)C[S@](=O)c2[nH]c3ccc(cc3n2)OCCOC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1
inchi:
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1


name: Tebufenpyrad
cas: 119168-77-3
chebiid: CHEBI:9422
chemspiderid: 77872
dtxsid: DTXSID0034223
formula: C18H24Cl1N3O1
inchikey: ZZYSLNWGKKDOML-UHFFFAOYSA-N
norman_susdat_id: NS00000189
pubchem_cid: 86354
smiles: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C
inchi:
InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)


name: (2R)-2-(Acetyloxy)-3-(hexadecyloxy)propyl heptafluorobutanoate
cas: 119206-62-1
dtxsid: DTXSID50896718
formula: C25H41F7O5
inchikey: JFMAWTVFERLZEZ-OAQYLSRUSA-N
norman_susdat_id: NS00110820
smiles: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(C)=O
inchi:
InChI=1S/C25H41F7O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-18-21(37-20(2)33)19-36-22(34)23(26,27)24(28,29)25(30,31)32/h21H,3-19H2,1-2H3/t21-/m1/s1


name: Vinclozolin BF 352-22; Metab. B; 119208
cas: 119209-27-7
chebiid: CHEBI:34826
chemspiderid: 106610
formula: C12H11Cl2N1O4
inchikey: KTXGWKXVQGCPAR-UHFFFAOYSA-N
norman_susdat_id: NS00006052
pubchem_cid: 119359
smiles: CC(OC(=O)Nc1cc(Cl)cc(Cl)c1)(C=C)C(O)=O
inchi:
InChI=1S/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)


name: Nerispirdine
cas: 119229-65-1
dtxsid: DTXSID20152353
formula: C17H18FN3
inchikey: BTDHTARYCBHHPJ-UHFFFAOYSA-N
norman_susdat_id: NS00068115
pubchem_cid: 3081185
smiles: CCCN(c1ccncc1F)n1cc(C)c2ccccc21
inchi:
InChI=1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3


name: N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfonylamine lithium salt
cas: 119229-99-1
dtxsid: DTXSID70893345
formula: C8F18LiNO4S2
inchikey: QIWLMMWTZVIAFK-UHFFFAOYSA-N
norman_susdat_id: NS00111367
smiles: [Li+].FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C8F18NO4S2.Li/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(28,29)27-33(30,31)8(25,26)4(15,16)2(11,12)6(20,21)22;/q-1;+1


name: (S)-Desoxy-D2PM
cas: 119237-64-8
chemspiderid: 2015811
formula: C17H19N1
inchikey: OXOBKZZXZVFOBB-INIZCTEOSA-N
norman_susdat_id: NS00017961
pubchem_cid: 2734053
smiles: C1CC(NC1)C(C2=CC=CC=C2)C3=CC=CC=C3
inchi:
InChI=1S/C17H19N/c1-3-8-14(9-4-1)17(16-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-/m0/s1


name: 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-(pentyloxy)octane
cas: 1193009-93-6
dtxsid: DTXSID60659230
formula: C13H15F13O
inchikey: IMLHOIBHVRYUCZ-UHFFFAOYSA-N
norman_susdat_id: NS00110905
smiles: CCCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C13H15F13O/c1-2-3-4-6-27-7-5-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-7H2,1H3


name: 2,3-Epoxy-1H-cyclopenta[a]phenanthrene,androstan-17-ol
cas: 119302-19-1
chemspiderid: 17223481
formula: C23H37N1O2
inchikey: OPYVYACKKDTREB-UHFFFAOYSA-N
norman_susdat_id: NS00006147
pubchem_cid: NA
smiles: CC12CCC3C(CCC4CC5OC5CC34C)C1CC(C2O)N1CCCC1
inchi:
InChI=1S/C23H37NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-21,25H,3-13H2,1-2H3


name: (2b,3a,5a,16b,17b)-2-(morpholin-4-yl)-16-(pyrrolidin-1-yl)androstane-3,17-diol
cas: 119302-20-4
chemspiderid: 14646836
formula: C27H46N2O3
inchikey: YKHDYPFPUAWBIW-UHFFFAOYSA-N
norman_susdat_id: NS00003915
pubchem_cid: 19870351
smiles: CC12CCC3C(CCC4CC(O)C(CC34C)N3CCOCC3)C1CC(C2O)N1CCCC1
inchi:
InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3


name: (2b,3a,5a,16b,17b)-17-acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane(9CI)
cas: 119302-24-8
chemspiderid: 14646843
formula: C29H48N2O4
inchikey: YBZSVMDKHBRYNB-UHFFFAOYSA-N
norman_susdat_id: NS00001345
pubchem_cid: 16064933
smiles: CC(=O)OC1C(CC2C3CCC4CC(O)C(CC4(C)C3CCC12C)N1CCOCC1)N1CCCC1
inchi:
InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3


name: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one
cas: 119313-12-1
chemspiderid: 77729
dtxsid: DTXSID5044786
formula: C23H30N2O2
inchikey: UHFFVFAKEGKNAQ-UHFFFAOYSA-N
norman_susdat_id: NS00006098
pubchem_cid: 86171
smiles: CCC(Cc1ccccc1)(N(C)C)C(=O)c1ccc(cc1)N1CCOCC1
inchi:
InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3


cas: 119327-83-2
norman_susdat_id: NS00076102
name:
Ethanol, 2-amino-, reaction products with polyethylene-polypropylene glycol ether with trimethylolpropane (3:1) acrylate


name: NITD 609
cas: 1193314-23-6
dtxsid: DTXSID70152424
formula: C19H14Cl2FN3O
inchikey: CKLPLPZSUQEDRT-WPCRTTGESA-N
norman_susdat_id: NS00072605
pubchem_cid: 44469321
smiles: C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
inchi:
InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1


name: Cyclic ADP-ribose
cas: 119340-53-3
chebiid: CHEBI:31445
chemspiderid: 110388
formula: C15H21N5O13P2
inchikey: BQOHYSXSASDCEA-KEOHHSTQSA-N
norman_susdat_id: NS00015300
pubchem_cid: 123847
smiles: C1C2C(C(C(O2)N3C=NC4=C3N=CN(C4=N)C5C(C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O
inchi:
InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1


name: 1-Butanone, 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-[4-(4-morpholinyl)phenyl]-
cas: 119344-86-4
chemspiderid: 10755993
dtxsid: DTXSID30869627
formula: C24H32N2O2
inchikey: PUBNJSZGANKUGX-UHFFFAOYSA-N
norman_susdat_id: NS00019768
pubchem_cid: 22019755
smiles: Cc1ccc(cc1)CC(CC)(N(C)C)C(=O)c2ccc(cc2)N3CCOCC3
inchi:
InChI=1S/C24H32N2O2/c1-5-24(25(3)4,18-20-8-6-19(2)7-9-20)23(27)21-10-12-22(13-11-21)26-14-16-28-17-15-26/h6-13H,5,14-18H2,1-4H3/t24-/m0/s1


name: Phosphorous trichloride, reaction products with 1,1'-biphenyl and 2,4-bis(1,1-dimethylethyl)phenol
cas: 119345-01-6
chemspiderid: 84150
dtxsid: DTXSID30889406
formula: C68H92O4P2
inchikey: BEIOEBMXPVYLRY-UHFFFAOYSA-N
norman_susdat_id: NS00005674
pubchem_cid: 93207
inchi:
InChI=1S/C68H92O4P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)69-73(70-58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)51-33-25-45(26-34-51)46-27-35-52(36-28-46)74(71-59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)72-60-40-32-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3

smiles:
CC(C)(C)c1ccc(OP(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c2ccc(cc2)-c2ccc(cc2)P(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C


name: 1-dodecyl-4-phenoxybenzene
cas: 119345-02-7
chemspiderid: 77918
formula: C24H34O1
inchikey: XSAHYEQPUFJGKW-UHFFFAOYSA-N
norman_susdat_id: NS00004379
pubchem_cid: 86401
smiles: CCCCCCCCCCCCc1ccc(Oc2ccccc2)cc1
inchi:
InChI=1S/C24H34O/c1-2-3-4-5-6-7-8-9-10-12-15-22-18-20-24(21-19-22)25-23-16-13-11-14-17-23/h11,13-14,16-21H,2-10,12,15H2,1H3


name: Deacetylnudicauline
cas: 119347-24-9
chebiid: CHEBI:754
chemspiderid: 441722
formula: C36H48N2O10
inchikey: GFWYSOWSJXKFFQ-ITNXDDNLSA-N
norman_susdat_id: NS00094376
pubchem_cid: 390325
smiles:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C


name: Dapoxetine
cas: 119356-77-3
chebiid: CHEBI:135962
chemspiderid: 64453
dtxsid: DTXSID0057627
formula: C21H23N1O1
inchikey: USRHYDPUVLEVMC-FQEVSTJZSA-N
norman_susdat_id: NS00010178
pubchem_cid: 71353
smiles: CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1
inchi:
InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1


name: Delelatine
cas: 119371-58-3
chemspiderid: 20055902
formula: C24H37NO6
inchikey: RLBOHEVJVBXZQZ-AXCJZLSHSA-N
norman_susdat_id: NS00094364
pubchem_cid: 10211127
smiles:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OCO5)O)OC)C


name: N,N'-bis(Perfluoropentanoyl)1,2-ethanediamine
cas: 119403-53-1
dtxsid: DTXSID60897034
formula: C12H6F18N2O2
inchikey: QVRJRHUMFTVYEN-UHFFFAOYSA-N
norman_susdat_id: NS00111163
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C12H6F18N2O2/c13-5(14,7(17,18)9(21,22)11(25,26)27)3(33)31-1-2-32-4(34)6(15,16)8(19,20)10(23,24)12(28,29)30/h1-2H2,(H,31,33)(H,32,34)


name: 2-(Tridecafluorohexyl)-1H-benzimidazole
cas: 119403-54-2
dtxsid: DTXSID10555314
formula: C13H5F13N2
inchikey: IHKGKJQHIIWIAQ-UHFFFAOYSA-N
norman_susdat_id: NS00109173
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NC2=CC=CC=C2N1
inchi:
InChI=1S/C13H5F13N2/c14-8(15,7-27-5-3-1-2-4-6(5)28-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H,(H,27,28)


name: Ethyl 3-methyl-5-(nonafluorobutyl)-1H-pyrazole-4-carboxylate
cas: 119403-58-6
dtxsid: DTXSID80896241
formula: C11H9F9N2O2
inchikey: UXYZBNZRCWCUCV-UHFFFAOYSA-N
norman_susdat_id: NS00111801
smiles: CCOC(=O)c1c(Nnc1C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11H9F9N2O2/c1-3-24-7(23)5-4(2)21-22-6(5)8(12,13)9(14,15)10(16,17)11(18,19)20/h3H2,1-2H3,(H,21,22)


name: (4S)-4-[2,4-Difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
cas: 1194044-20-6
dtxsid: DTXSID10658051
formula: C15H14F2N4S
inchikey: MJQMRGWYPNIERM-HNNXBMFYSA-N
norman_susdat_id: NS00072624
smiles: C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1
inchi:
InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1


name: Mirfentanil
cas: 119413-53-5
dtxsid: DTXSID10151799
formula: C22H24N4O2
inchikey: BJZZDOLVVLWFHN-UHFFFAOYSA-N
norman_susdat_id: NS00068301
smiles: O=C(c1ccco1)N(c1cnccn1)C1CCN(CCc2ccccc2)CC1
inchi:
InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2


name: Eliprodil
cas: 119431-25-3
dtxsid: DTXSID1045744
formula: C20H23ClFNO
inchikey: GGUSQTSTQSHJAH-HXUWFJFHSA-N
norman_susdat_id: NS00068101
smiles: O[C@H](CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
inchi:
InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2/t20-/m1/s1


name: Edivoxetine
cas: 1194374-05-4
dtxsid: DTXSID70152464
formula: C18H26FNO4
inchikey: CPBHSHYQQLFAPW-ZWKOTPCHSA-N
norman_susdat_id: NS00072248
pubchem_cid: 11186829
smiles: COc1ccc(F)cc1C[C@@](O)(C1CCOCC1)[C@@H]1CNCCO1
inchi:
InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/t17-,18+/m0/s1


name: Difenoconazole
cas: 119446-68-3
chebiid: CHEBI:81760
chemspiderid: 77730
dtxsid: DTXSID4032372
formula: C19H17Cl2N3O3
inchikey: BQYJATMQXGBDHF-UHFFFAOYSA-N
norman_susdat_id: NS00000433
pubchem_cid: 86173
smiles: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
inchi:
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3


cas: 1194488-90-8
chemspiderid: 24600244
dtxsid: DTXSID30678317
formula: C19H32BNO6
inchikey: VOAVTORWJQDFET-UHFFFAOYSA-N
norman_susdat_id: NS00000845
pubchem_cid: 49761091
smiles: CCOC(=O)C1=C(CCN(C1)C(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
name:
1-tert-Butyl 3-ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1,3(2H)-dicarboxylate

inchi:
InChI=1S/C19H32BNO6/c1-9-24-15(22)13-12-21(16(23)25-17(2,3)4)11-10-14(13)20-26-18(5,6)19(7,8)27-20/h9-


name: 6-[(6,7-dimethoxyquinazolin-4-yl)oxy]-n,2-dimethyl-1-benzofuran-3-carboxamide
cas: 1194506-26-7
formula: C21H19N3O5
inchikey: BALLNEJQLSTPIO-UHFFFAOYSA-N
norman_susdat_id: NS00073373
pubchem_cid: 44480399
smiles: CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
inchi:
InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)


name: 1H-Pyrrole-2,5-dione, 1,1'-[1,3-phenylenebis(methylene)]bis[3-methyl-
cas: 119462-56-5
chemspiderid: 9762614
dtxsid: DTXSID0073081
formula: C18H16N2O4
inchikey: MIIBUHIQXLFJFP-UHFFFAOYSA-N
norman_susdat_id: NS00005991
pubchem_cid: 11587850
smiles: CC1=CC(=O)N(Cc2cccc(CN3C(=O)C=C(C)C3=O)c2)C1=O
inchi:
InChI=1S/C18H16N2O4/c1-11-6-15(21)19(17(11)23)9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(20)24/h3-8H,9-10H2,1-2H3


name: meropenem
cas: 119478-56-7
chemspiderid: 54712
formula: C17H25N3O5S1
inchikey: DMJNNHOOLUXYBV-FHLMHDLWSA-N
norman_susdat_id: NS00004619
pubchem_cid: 60707
smiles: C[C@H](O)C1C2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O
inchi:
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8+,9+,10+,11?,12?/m1/s1


name: 3-(Heptadecafluorooctyl)aniline
cas: 119489-67-7
dtxsid: DTXSID30401167
formula: C14H6F17N
inchikey: FQQMUCAKAYUZFS-UHFFFAOYSA-N
norman_susdat_id: NS00109867
smiles: NC1=CC=CC(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H6F17N/c15-7(16,5-2-1-3-6(32)4-5)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-4H,32H2


name: 2-[(2-aminocyclohexyl)amino]-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
cas: 1194961-19-7
formula: C18H24N6O
inchikey: NZNTWOVDIXCHHS-LSDHHAIUSA-N
norman_susdat_id: NS00069627
pubchem_cid: 11493841
smiles: Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
inchi:
InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1


name: Atpenin A5
cas: 119509-24-9
dtxsid: DTXSID60152478
formula: C15H21Cl2NO5
inchikey: OVULNOOPECCZRG-CIUDSAMLSA-N
norman_susdat_id: NS00071063
pubchem_cid: 54676868
smiles: COc1[nH]c(=O)c(C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)c(O)c1OC
inchi:
InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1


name: Sodium 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(pentafluoroethyl)hexanoate
cas: 1195164-59-0
dtxsid: DTXSID10896653
formula: C8F15NaO2
inchikey: UJQUPNIPLJTIOV-UHFFFAOYSA-M
norman_susdat_id: NS00109442
smiles: [Na+].[O-]C(=O)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C8HF15O2.Na/c9-2(1(24)25,4(12,13)7(18,19)20)3(10,11)5(14,15)6(16,17)8(21,22)23;/h(H,24,25);/q;+1/p-1


name: 3-(Tridecafluorohexyl)aniline
cas: 119534-79-1
dtxsid: DTXSID10895722
formula: C12H6F13N
inchikey: QSHAXUHMVBEXQL-UHFFFAOYSA-N
norman_susdat_id: NS00109366
smiles: Nc1cccc(c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C12H6F13N/c13-7(14,5-2-1-3-6(26)4-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4H,26H2


name: N,N-Dimethylsphingosine
cas: 119567-63-4
chebiid: CHEBI:78759
chemspiderid: 4445480
formula: C20H41N1O2
inchikey: YRXOQXUDKDCXME-YIVRLKKSSA-N
norman_susdat_id: NS00016778
pubchem_cid: 5282309
smiles: CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O
inchi:
InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1


name: Dabrafenib
cas: 1195765-45-7
chebiid: CHEBI:75045
chemspiderid: 25948204
dtxsid: DTXSID20152499
formula: C23H20F3N5O2S2
inchikey: BFSMGDJOXZAERB-UHFFFAOYSA-N
norman_susdat_id: NS00040699
pubchem_cid: 44462760
smiles: CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
inchi:
InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)


name: Fiboflapon
cas: 1196070-26-4
dtxsid: DTXSID20239496
formula: C38H43N3O4S
inchikey: DFQGDHBGRSTTHX-UHFFFAOYSA-N
norman_susdat_id: NS00072919
pubchem_cid: 44473151
smiles: CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
inchi:
InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)


name: Fenbuconazole
cas: 119611-00-6
chebiid: CHEBI:83920
chemspiderid: 77712
dtxsid: DTXSID8032548
formula: C19H17Cl1N4
inchikey: RQDJADAKIFFEKQ-UHFFFAOYSA-N
norman_susdat_id: NS00000136
pubchem_cid: 86138
smiles: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N
inchi:
InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2


cas: 119618-67-6
inchikey: LFLRJGHZERKZBL-UHFFFAOYSA-N
norman_susdat_id: NS00077294
smiles: CC(=O)OB(OC(C)=O)OC(=O)C1=CN(C2CC2)c2cc(Cl)c(F)cc2C1=O
name:
Bis (acetato-κO)[7-chloro-1-cyclopropyl-6-fluoro-4-(oxo-κO)-1,4-dihydroquinoline-3-carboxylato-κO] boron


name: Metoprolol
cas: 119637-66-0
dtxsid: DTXSID60230861
formula: C15H25NO3
inchikey: IUBSYMUCCVWXPE-AWEZNQCLSA-N
norman_susdat_id: NS00098786
pubchem_cid: 157716
smiles: COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1
inchi:
InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m0/s1


name: Raluridine
cas: 119644-22-3
dtxsid: DTXSID30152541
formula: C9H10ClFN2O4
inchikey: WKVDSZYIGHLONN-RRKCRQDMSA-N
norman_susdat_id: NS00068758
pubchem_cid: 451480
smiles: O=c1[nH]c(=O)n([C@H]2C[C@H](F)[C@@H](CO)O2)cc1Cl
inchi:
InChI=1S/C9H10ClFN2O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3H2,(H,12,15,16)/t5-,6+,7+/m0/s1


name: Becatecarin
cas: 119673-08-4
dtxsid: DTXSID60869635
formula: C33H34Cl2N4O7
inchikey: JSKFWUPVIZYJMR-UDOAKELVSA-N
norman_susdat_id: NS00069649
pubchem_cid: 101524
inchi:
InChI=1S/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3/t19-,28-,29-,30-,33-/m1/s1

smiles:
CCN(CC)CCN1C(=O)c2c(c3c4cccc(Cl)c4n([C@@H]4O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]4O)c3c3[nH]c4c(Cl)cccc4c23)C1=O


name: Gedatolisib
cas: 1197160-78-3
dtxsid: DTXSID40152557
formula: C32H41N9O4
inchikey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
norman_susdat_id: NS00072612
pubchem_cid: 44516953
smiles: CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
inchi:
InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)


name: brigatinib
cas: 1197953-54-0
formula: C29H39ClN7O2P
inchikey: AILRADAXUVEEIR-UHFFFAOYSA-N
norman_susdat_id: NS00073439
pubchem_cid: 68165256
smiles: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
inchi:
InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)


cas: 1198309-73-7
formula: C19H20ClN3O3
inchikey: MCPBSUCAISQZQK-JTQLQIEISA-N
norman_susdat_id: NS00073376
pubchem_cid: 44556193
smiles: C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O
name:
5-[7-chloro-2-(1-cyclopropylethyl)-1-oxo-2,3-dihydro-1h-isoindol-5-yl]-n,n-dimethyl-1,2-oxazole-3-carboxamide

inchi:
InChI=1S/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3/t10-/m0/s1


name: 3,12-Dihydroxy-13-methoxypodocarpa-8,11,13-trien-7-one
cas: 119875-24-0
formula: C18H24O4
inchikey: JKTSDLANZJEZMK-UHFFFAOYSA-N
norman_susdat_id: NS00097330
smiles: CC1(C(CCC2(C1CC(=O)C3=CC(=C(C=C32)O)OC)C)O)C
inchi:
InChI=1S/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3


name: Caldiamide parent
cas: 119895-95-3
chemspiderid: 54757
dtxsid: DTXSID40275659
formula: C16H29N5O8
inchikey: RZESKRXOCXWCFX-UHFFFAOYSA-N
norman_susdat_id: NS00002150
pubchem_cid: 60755
smiles: CNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NC)CC(O)=O)CC(O)=O
inchi:
InChI=1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)


name: Grepafloxacin
cas: 119914-60-2
chebiid: CHEBI:5543
chemspiderid: 65391
dtxsid: DTXSID2048321
formula: C19H22F1N3O3
inchikey: AIJTTZAVMXIJGM-UHFFFAOYSA-N
norman_susdat_id: NS00002650
pubchem_cid: 72474
smiles: CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2c(C)c1F)C1CC1
inchi:
InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)


name: N-Arachidonoyl taurine
cas: 119959-65-8
chebiid: CHEBI:132506
chemspiderid: 24842023
formula: C22H37N1O4S1
inchikey: YUNYSWCRLRYOPO-DOFZRALJSA-N
norman_susdat_id: NS00018698
pubchem_cid: 42607331
smiles: CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCS(=O)(=O)O
inchi:
InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/b7-6-,10-9-,13-12-,16-15-


name: 2-Methyl-1,4-phenylene bis(4-hydroxybenzoate)
cas: 119959-84-1
chemspiderid: 9167315
dtxsid: DTXSID10893667
formula: C21H16O6
inchikey: GXRSWJXJKSUYHZ-UHFFFAOYSA-N
norman_susdat_id: NS00003713
pubchem_cid: 10992120
smiles: Cc1cc(OC(=O)c2ccc(O)cc2)ccc1OC(=O)c1ccc(O)cc1
inchi:
InChI=1S/C21H16O6/c1-13-12-18(26-20(24)14-2-6-16(22)7-3-14)10-11-19(13)27-21(25)15-4-8-17(23)9-5-15/h2-12,22-23H,1H3


name: UR-144
cas: 1199943-44-6
chemspiderid: 24634882
dtxsid: DTXSID60152635
formula: C21H29N1O1
inchikey: NBMMIBNZVQFQEO-UHFFFAOYSA-N
norman_susdat_id: NS00017904
pubchem_cid: 44626619
smiles: CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C
inchi:
InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3


name: Benzamide, N-(4-amino-2,5-diethoxyphenyl)-
cas: 120-00-3
chemspiderid: 60456
dtxsid: DTXSID8059504
formula: C17H20N2O3
inchikey: CNXZLZNEIYFZGU-UHFFFAOYSA-N
norman_susdat_id: NS00002046
pubchem_cid: 67108
smiles: CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N
inchi:
InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)


name: 3,3'-(Carbonyldiimino)bis(4-methoxybenzenesulphonic) acid
cas: 120-01-4
chemspiderid: 60457
dtxsid: DTXSID80152637
formula: C15H16N2O9S2
inchikey: JHYBBUAJZBVIRD-UHFFFAOYSA-N
norman_susdat_id: NS00023898
pubchem_cid: 67109
smiles: COc1c(NC(=O)Nc2c(OC)ccc(c2)S(=O)(=O)O)cc(cc1)S(=O)(=O)O
inchi:
InChI=1S/C15H16N2O9S2/c1-25-13-5-3-9(27(19,20)21)7-11(13)16-15(18)17-12-8-10(28(22,23)24)4-6-14(12)26-2/h3-8H,1-2H3,(H2,16,17,18)(H,19,20,21)(H,22,23,24)


name: Benzeneacetic acid, 2-methoxy-4-(1-propenyl)phenyl ester
cas: 120-24-1
chemspiderid: 4814022
dtxsid: DTXSID8059508
formula: C18H18O3
inchikey: YYLCMLYMJHKLEJ-XVNBXDOJSA-N
norman_susdat_id: NS00012702
pubchem_cid: 6114390
smiles: COc1cc(C=CC)ccc1OC(=O)Cc2ccccc2
inchi:
InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+


name: N-Sulfanilyl-3,4-xylamide
cas: 120-34-3
chebiid: CHEBI:135290
chemspiderid: 60466
dtxsid: DTXSID30152642
formula: C15H16N2O3S1
inchikey: LFAXYIHYMGEIHW-UHFFFAOYSA-N
norman_susdat_id: NS00004668
pubchem_cid: 67118
smiles: Cc1ccc(cc1C)C(=O)NS(=O)(=O)c1ccc(N)cc1
inchi:
InChI=1S/C15H16N2O3S/c1-10-3-4-12(9-11(10)2)15(18)17-21(19,20)14-7-5-13(16)6-8-14/h3-9H,16H2,1-2H3,(H,17,18)


name: Octadecanamide, N-(2-aminoethyl)-N-(2-hydroxyethyl)-
cas: 120-41-2
chemspiderid: 60467
dtxsid: DTXSID2059510
formula: C22H46N2O2
inchikey: YLWQPJKQVUOINR-UHFFFAOYSA-N
norman_susdat_id: NS00021563
pubchem_cid: 67119
smiles: CCCCCCCCCCCCCCCCCC(=O)N(CCN)CCO
inchi:
InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24(19-18-23)20-21-25/h25H,2-21,23H2,1H3


name: p-benzoquinone bis(O-benzoyloxime)
cas: 120-52-5
dtxsid: DTXSID20883312
formula: C20H14N2O4
inchikey: WMVSVUVZSYRWIY-UHFFFAOYSA-N
norman_susdat_id: NS00041182
pubchem_cid: 67122
smiles: O=C(ON=C1C=CC(=NOC(=O)C=2C=CC=CC2)C=C1)C=3C=CC=CC3
inchi:
InChI=1/C20H14N2O4/c23-19(15-7-3-1-4-8-15)25-21-17-11-13-18(14-12-17)22-26-20(24)16-9-5-2-6-10-16/h1-14H


name: Triethylene glycol dibenzoate
cas: 120-56-9
chemspiderid: 60471
dtxsid: DTXSID7029611
formula: C20H22O6
inchikey: AHSGHEXYEABOKT-UHFFFAOYSA-N
norman_susdat_id: NS00019399
pubchem_cid: 67123
smiles: O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C20H22O6/c21-19(17-7-3-1-4-8-17)25-15-13-23-11-12-24-14-16-26-20(22)18-9-5-2-6-10-18/h1-10H,11-16H2


name: Piperonyl sulfoxide
cas: 120-62-7
chebiid: CHEBI:82267
chemspiderid: 8134
dtxsid: DTXSID1021168
formula: C18H28O3S1
inchikey: ATTZFSUZZUNHBP-UHFFFAOYNA-N
norman_susdat_id: NS00021566
pubchem_cid: NA
smiles: CCCCCCCCS(=O)C(C)Cc1cc2c(OCO2)cc1
inchi:
InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3/t15-,22-/m0/s1


name: 6-[(4-amino-m-tolyl)azo]toluene-3-sulphonic acid
cas: 120-68-3
formula: C14H15N3O3S
inchikey: OLDIJSAKWOOHRZ-UHFFFAOYSA-N
norman_susdat_id: NS00041556
pubchem_cid: 67124
smiles: O=S(=O)(O)C1=CC=C(N=NC2=CC=C(N)C(=C2)C)C(=C1)C
inchi:
InChI=1/C14H15N3O3S/c1-9-7-11(3-5-13(9)15)16-17-14-6-4-12(8-10(14)2)21(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)


name: Phenol, 2,2'-[1,3-propanediylbis(nitrilomethylidyne)]bis-
cas: 120-70-7
dtxsid: DTXSID7059513
formula: C17H18N2O2
inchikey: KLDZYURQCUYZBL-UHFFFAOYSA-N
norman_susdat_id: NS00041330
pubchem_cid: 67125
smiles: OC=1C=CC=CC1C=NCCCN=CC=2C=CC=CC2O
inchi:
InChI=1/C17H18N2O2/c20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21/h1-4,6-9,12-13,20-21H,5,10-11H2


name: 9,10-Dihydroxystearic acid
cas: 120-87-6
chebiid: CHEBI:28724
chemspiderid: 80658
formula: C18H36O4
inchikey: VACHUYIREGFMSP-UHFFFAOYSA-N
norman_susdat_id: NS00010583
pubchem_cid: 89377
smiles: CCCCCCCCC(C(CCCCCCCC(=O)O)O)O
inchi:
InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)


name: N,N'-didodecyldithiooxamide
cas: 120-88-7
dtxsid: DTXSID5074472
formula: C26H52N2O2S4
inchikey: UTBTZGCROIBYNO-UHFFFAOYSA-N
norman_susdat_id: NS00041559
pubchem_cid: NA
smiles: O=C(NSSCCCCCCCCCCCC)C(=O)NSSCCCCCCCCCCCC
inchi:
InChI=1/C26H52N2O2S4/c1-3-5-7-9-11-13-15-17-19-21-23-31-33-27-25(29)26(30)28-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,27,29)(H,28,30)


name: di-C4-4 Alkyl sulfosuccinate
cas: 120-96-7
chemspiderid: 375186
formula: C12H22O7S
inchikey: YPDHMBTYUUZFOA-UHFFFAOYSA-N
norman_susdat_id: NS00095045
pubchem_cid: 423891
smiles: CCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O
inchi:
InChI=1S/C12H22O7S/c1-3-5-7-18-11(13)9-10(20(15,16)17)12(14)19-8-6-4-2/h10H,3-9H2,1-2H3,(H,15,16,17)


name: Donepezil
cas: 120014-06-4
chebiid: CHEBI:145499
chemspiderid: 3040
dtxsid: DTXSID8048317
formula: C24H29N1O3
inchikey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
norman_susdat_id: NS00008580
pubchem_cid: 3152
smiles: COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
inchi:
InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3


name: Sucrose, monoallyl ether
cas: 12002-22-1
chemspiderid: 21159934
dtxsid: DTXSID00152659
formula: C15H26O11
inchikey: PUHSGHNPZPIVLH-WYJKLPQKSA-N
norman_susdat_id: NS00023900
pubchem_cid: 3034998
smiles: OC[C@H]1O[C@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCC=C)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C15H26O11/c1-2-3-23-12-11(21)9(19)7(4-16)24-14(12)26-15(6-18)13(22)10(20)8(5-17)25-15/h2,7-14,16-22H,1,3-6H2/t7-,8-,9-,10-,11+,12-,13+,14-,15?/m1/s1


name: hexacalcium hexaoxotris[sulphato(2-)]dialuminate(12-)
cas: 12004-14-7
dtxsid: DTXSID00893151
formula: Al2Ca6O18S3
inchikey: UVVXCQIXXJDZID-UHFFFAOYSA-H
norman_susdat_id: NS00112692
inchi:
InChI=1S/2Al.6Ca.3H2O4S.6O/c;;;;;;;;3*1-5(2,3)4;;;;;;/h;;;;;;;;3*(H2,1,2,3,4);;;;;;/q2*+3;;;;;;;;;;;;;;;/p-6

smiles:
[Al+3].[Al+3].O=[Ca].O=[Ca].O=[Ca].O=[Ca].O=[Ca].O=[Ca].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O


name: Dexniguldipine
cas: 120054-86-6
chebiid: CHEBI:103932
dtxsid: DTXSID70152666
formula: C36H39N3O6
inchikey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
norman_susdat_id: NS00073276
pubchem_cid: 6918097
smiles: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
inchi:
InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m1/s1


name: Tricadmium diarsenide
cas: 12006-15-4
formula: As2Cd3
inchi: InChI=1/6As2H3.3Cd/c6*1-2;;;/h6*1H,2H2;;;/q6*-1;3*+2
inchikey: ZDEYOQDKILBTAV-UHFFFAOYSA-N
norman_susdat_id: NS00085748
smiles:
[Cd+2].[Cd+2].[Cd+2].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-]


name: Trizinc diarsenide
cas: 12006-40-5
formula: As2Zn3
inchi: InChI=1/6As2H3.3Zn/c6*1-2;;;/h6*1H,2H2;;;/q6*-1;3*+2
inchikey: WXKBYQKUMRYBQR-UHFFFAOYSA-N
norman_susdat_id: NS00086516
smiles:
[Zn+2].[Zn+2].[Zn+2].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-]


name: Fipronil sulfide
cas: 120067-83-6
chebiid: CHEBI:83488
chemspiderid: 8129550
dtxsid: DTXSID50869644
formula: C12H4Cl2F6N4S1
inchikey: FQXWEKADCSXYOC-UHFFFAOYSA-N
norman_susdat_id: NS00000351
pubchem_cid: 9953940
smiles: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
inchi:
InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2


name: Fipronil Sulfone
cas: 120068-36-2
chebiid: CHEBI:83487
chemspiderid: 2336427
dtxsid: DTXSID6074750
formula: C12H4Cl2F6N4O2S1
inchikey: LGHZJDKSVUTELU-UHFFFAOYSA-N
norman_susdat_id: NS00000350
pubchem_cid: 3078139
smiles: NC1=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F
inchi:
InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2


name: Fipronil
cas: 120068-37-3
chebiid: CHEBI:83394
chemspiderid: 3235
dtxsid: DTXSID4034609
formula: C12H4Cl2F6N4O1S1
inchikey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
norman_susdat_id: NS00000349
pubchem_cid: 3352
smiles: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
inchi:
InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2


name: Calcium tetraborate
cas: 12007-56-6
formula: B4CaO7
inchi: InChI=1/4BO3.6Ca/c4*2-1(3)4;;;;;;/q4*-3;6*+2
inchikey: KKKYJLNWARAYSD-UHFFFAOYSA-N
norman_susdat_id: NS00085421
smiles:
[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]


name: Strontium tetraborate
cas: 12007-66-8
formula: B4O7Sr
inchi: InChI=1/4BO3.6Sr/c4*2-1(3)4;;;;;;/q4*-3;6*+2
inchikey: PLAVXVOKUUTLJN-UHFFFAOYSA-N
norman_susdat_id: NS00085750
smiles:
[Sr+2].[Sr+2].[Sr+2].[Sr+2].[Sr+2].[Sr+2].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]


name: Zinc tetraborate
cas: 12007-67-9
formula: B4O7Zn
inchi: InChI=1/4BO3.6Zn/c4*2-1(3)4;;;;;;/q4*-3;6*+2
inchikey: NDNPFWOOAFWTAI-UHFFFAOYSA-N
norman_susdat_id: NS00085751
smiles:
[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]


name: Diammonium decaborate
cas: 12007-89-5
formula: B5H4NO8
inchi: InChI=1/10BO3.2H3N/c10*2-1(3)4;;/h;;;;;;;;;;2*1H3/q10*-3;;/p+2
inchikey: YIYOHIQKOQEEKN-UHFFFAOYSA-P
norman_susdat_id: NS00093592
smiles:
[NH4+].[NH4+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]


name: Manidipine
cas: 120092-68-4
chebiid: CHEBI:135849
chemspiderid: 3868
dtxsid: DTXSID2043745
formula: C35H38N4O6
inchikey: ANEBWFXPVPTEET-UHFFFAOYSA-N
norman_susdat_id: NS00001355
pubchem_cid: 4008
smiles: COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3


name: Benzoic acid, 2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]-
cas: 120100-77-8
chemspiderid: 34983400
dtxsid: DTXSID30888898
formula: C11H10Cl1F3O5S1
inchikey: YGMJOCQCLVNPOD-UHFFFAOYSA-N
norman_susdat_id: NS00003457
pubchem_cid: 15132895
smiles: CS(=O)(=O)c1ccc(C(O)=O)c(Cl)c1COCC(F)(F)F
inchi:
InChI=1S/C11H10ClF3O5S/c1-21(18,19)8-3-2-6(10(16)17)9(12)7(8)4-20-5-11(13,14)15/h2-3H,4-5H2,1H3,(H,16,17)


name: Quinupristin
cas: 120138-50-3
chemspiderid: 64441
dtxsid: DTXSID00873377
formula: C53H67N9O10S1
inchikey: WTHRRGMBUAHGNI-UHFFFAOYSA-N
norman_susdat_id: NS00010042
pubchem_cid: 71338
inchi:
InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)

smiles:
CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C2CC(=O)C(CSC3CN4CCC3CC4)CN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C1=O)c1ccccc1


name: Duvelisib
cas: 1201438-56-3
chebiid: CHEBI:131169
dtxsid: DTXSID80152697
formula: C22H17ClN6O
inchikey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
norman_susdat_id: NS00073044
pubchem_cid: 50905713
smiles: C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
inchi:
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1


name: Diammonium pentachlorohydroxyosmate(2-)
cas: 12015-92-8
formula: Cl5HOOs.2H4N
inchikey: NIMWTNKTODYYRQ-UHFFFAOYSA-J
norman_susdat_id: NS00086852
smiles: [NH4+].[NH4+].O[Os-2](Cl)(Cl)(Cl)(Cl)Cl
inchi:
InChI=1/5ClH.2H3N.H2O.Os/h5*1H;2*1H3;1H2;/q;;;;;;;;+6/p-4/rCl5HOOs.2H3N/c1-7(2,3,4,5)6;;/h6H;2*1H3/p+2


cas: 1201-59-5
chebiid: CHEBI:50213
formula: C19H21NS.C4H6O5
inchikey: IWAWCPZVTXCFKD-UHFFFAOYSA-N
norman_susdat_id: NS00081539
smiles: CN1CCC(=C2c3ccccc3CCc4sccc24)CC1.OC(CC(=O)O)C(=O)O
name:
Malic acid, compound with 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine (1:1)

inchi:
InChI=1/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)


name: Azimsulfuron
cas: 120162-55-2
chebiid: CHEBI:81746
chemspiderid: 77873
dtxsid: DTXSID8041614
formula: C13H16N10O5S1
inchikey: MAHPNPYYQAIOJN-UHFFFAOYSA-N
norman_susdat_id: NS00002919
pubchem_cid: 86355
smiles: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)-c2nnn(C)n2)n1
inchi:
InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)


name: N-(4-Ethoxyphenyl)-1H-benzimidazole-2-carboxamide
cas: 120187-29-3
chemspiderid: 28689449
dtxsid: DTXSID90558641
formula: C16H15N3O2
inchikey: LUOOPIHVXHZLOP-UHFFFAOYSA-N
norman_susdat_id: NS00021560
pubchem_cid: 14297636
smiles: CCOC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3N2
inchi:
InChI=1S/C16H15N3O2/c1-2-21-12-9-7-11(8-10-12)17-16(20)15-18-13-5-3-4-6-14(13)19-15/h3-10H,2H2,1H3,(H,17,20)(H,18,19)


name: Vinflunine
cas: 1201898-17-0
chebiid: CHEBI:90241
dtxsid: DTXSID80870081
formula: C45H54F2N4O8
inchikey: NMDYYWFGPIMTKO-KLCPSUAYSA-N
norman_susdat_id: NS00099382
pubchem_cid: 10629256
inchi:
InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1

smiles:
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32


name: Ketotriclabendazol
cas: 1201920-88-8
chemspiderid: 49073245
formula: C13H7Cl3N2O2
inchikey: HADOEZYYSUGOIO-UHFFFAOYSA-N
norman_susdat_id: NS00040621
pubchem_cid: 97182216
smiles: Clc1cccc(Oc2cc3[nH]c(=O)[nH]c3cc2Cl)c1Cl
inchi:
InChI=1S/C13H7Cl3N2O2/c14-6-2-1-3-10(12(6)16)20-11-5-9-8(4-7(11)15)17-13(19)18-9/h1-5H,(H2,17,18,19)


cas: 120202-68-8
inchikey: XEENARPWPCQXST-UHFFFAOYSA-N
norman_susdat_id: NS00078094
smiles: CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2.COC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl
name:
[(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid – methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate (1:1)


