# cl_id

name: Phenprocoumon
cas: 435-97-2
chebiid: CHEBI:50438
dtxsid: DTXSID5023459
formula: C18H16O3
inchikey: DQDAYGNAKTZFIW-UHFFFAOYSA-N
norman_susdat_id: NS00043894
pubchem_cid: 54680692
smiles: O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC
inchi:
InChI=1/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3


name: L-5-Hydroxytryptophan
cas: 4350-09-8
chebiid: CHEBI:58266
chemspiderid: 388413
dtxsid: DTXSID1025437
formula: C11H12N2O3
inchikey: LDCYZAJDBXYCGN-VIFPVBQESA-N
norman_susdat_id: NS00002848
pubchem_cid: 439280
smiles: N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O
inchi:
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1


name: 9-fluoro-11ß,17-dihydroxy-16ß-methylpregna-1,4-diene-3,20-dione 17-propionate
cas: 4351-48-8
dtxsid: DTXSID80878668
formula: C25H33FO5
inchikey: ZAQGQQMIBBCIRM-RDEWRQEPSA-N
norman_susdat_id: NS00045220
pubchem_cid: 107542
smiles: O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CC)(C(=O)C)C4(C)CC(O)C32F)C
inchi:
InChI=1/C25H33FO5/c1-6-21(30)31-25(15(3)27)14(2)11-19-18-8-7-16-12-17(28)9-10-22(16,4)24(18,26)20(29)13-23(19,25)5/h9-10,12,14,18-20,29H,6-8,11,13H2,1-5H3


name: Cholest-5-en-3ß-yl formate
cas: 4351-55-7
dtxsid: DTXSID30963018
formula: C28H46O2
inchikey: YEYCQJVCAMFWCO-PXBBAZSNSA-N
norman_susdat_id: NS00046461
pubchem_cid: 165217
smiles: O=COC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1
inchi:
InChI=1/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3


cas: 4351-70-6
dtxsid: DTXSID20863371
formula: C14H28Cl5O9P3
inchikey: QDLQFWNOQPOPHV-UHFFFAOYSA-N
norman_susdat_id: NS00045904
pubchem_cid: 92985
smiles: O=P(OCCCl)(OC(C)P(=O)(OCCCl)OC(C)P(=O)(OCCCl)OCCCl)CCCl
name:
1-[bis(2-chloroethoxyphosphinyl]ethyl 2-chloroethyl [1-[[(2-chloroethoxy)(2-chloroethyl)phosphinyl]oxy]ethyl]phosphonate

inchi:
InChI=1/C14H28Cl5O9P3/c1-13(27-29(20,12-7-19)23-8-3-15)31(22,26-11-6-18)28-14(2)30(21,24-9-4-16)25-10-5-17/h13-14H,3-12H2,1-2H3


name: Methyl 3ß-hydroxy-20-oxo-30-norlupan-28-oate
cas: 4356-32-5
dtxsid: DTXSID00963045
formula: C30H48O4
inchikey: ZHIVKEAQDLRABF-FZFNOLFKSA-N
norman_susdat_id: NS00046464
pubchem_cid: 107543
smiles: O=C(OC)C12CCC(C(=O)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1
inchi:
InChI=1/C30H48O4/c1-18(31)19-10-15-30(25(33)34-7)17-16-28(5)20(24(19)30)8-9-22-27(4)13-12-23(32)26(2,3)21(27)11-14-29(22,28)6/h19-24,32H,8-17H2,1-7H3


name: (S)-2-amino-3-(p-hydroxyphenyl)-N-(2-naphthyl)propionamide
cas: 4357-95-3
chebiid: CHEBI:90607
dtxsid: DTXSID40963049
formula: C19H18N2O2
inchikey: BZBYYTSHGRKCJJ-SFHVURJKSA-N
norman_susdat_id: NS00045840
pubchem_cid: 107544
smiles: O=C(NC=1C=CC=2C=CC=CC2C1)C(N)CC3=CC=C(O)C=C3
inchi:
InChI=1/C19H18N2O2/c20-18(11-13-5-9-17(22)10-6-13)19(23)21-16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18,22H,11,20H2,(H,21,23)


cas: 4360-06-9
dtxsid: DTXSID80332210
formula: C10H16N6O9P2
inchikey: VKODIDNZKBYXJO-QYYRPYCUSA-N
norman_susdat_id: NS00071927
pubchem_cid: 446090
smiles: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](N)[C@H]1O
name:
[({[3-amino-5-(6-amino-9h-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

inchi:
InChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1


name: Ajmaline
cas: 4360-12-7
chebiid: CHEBI:28462
chemspiderid: 10145712
dtxsid: DTXSID6045537
formula: C20H26N2O2
inchikey: CJDRUOGAGYHKKD-HEFSZTOGSA-N
norman_susdat_id: NS00010343
pubchem_cid: 441080
smiles: CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)c6ccccc6N4C
inchi:
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1


name: 2-Propenoic acid, 3-[4-[butyl(2-chloroethyl)amino]phenyl]-2-cyano-, ethyl ester
cas: 4361-84-6
chemspiderid: 96764
dtxsid: DTXSID6063432
formula: C18H23Cl1N2O2
inchikey: GNGFSYHRAPOLNI-UHFFFAOYSA-N
norman_susdat_id: NS00021153
pubchem_cid: 107545
smiles: CCCCN(CCCl)c1ccc(/C=C(C#N)/C(=O)OCC)cc1
inchi:
InChI=1S/C18H23ClN2O2/c1-3-5-11-21(12-10-19)17-8-6-15(7-9-17)13-16(14-20)18(22)23-4-2/h6-9,13H,3-5,10-12H2,1-2H3/b16-13+


name: Coumetarol
cas: 4366-18-1
chebiid: CHEBI:135591
dtxsid: DTXSID20195902
formula: C21H16O7
inchikey: BUCJFFQZPGTGPX-UHFFFAOYSA-N
norman_susdat_id: NS00045919
pubchem_cid: 54716150
smiles: O=C1OC=2C=CC=CC2C(O)=C1C(C=3C(=O)OC=4C=CC=CC4C3O)COC
inchi:
InChI=1/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3


name: Tetrodotoxin
cas: 4368-28-9
dtxsid: DTXSID10881342
formula: C11H17N3O8
inchikey: CFMYXEVWODSLAX-HUILCFQTSA-N
norman_susdat_id: NS00046520
pubchem_cid: 20055121
smiles: N=C1NC(O)C2C3OC4(O)OC(C(O)C2(N1)C4O)C3(O)CO
inchi:
InChI=1/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)


name: Tetraheptylammonium bromide
cas: 4368-51-8
dtxsid: DTXSID20884066
formula: C28H60N
inchikey: YQIVQBMEBZGFBY-UHFFFAOYSA-M
norman_susdat_id: NS00045955
pubchem_cid: 77072
smiles: [Br-].CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC
inchi:
InChI=1/C28H60N.BrH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1


name: CI 62045
cas: 4368-56-3
chemspiderid: 70453
formula: C20H20N2O5S1
inchikey: GMBNNHLANOGOAU-UHFFFAOYSA-N
norman_susdat_id: NS00013525
pubchem_cid: 78075
smiles: [Na+].Nc1c(cc(NC2CCCCC2)c3C(=O)c4ccccc4C(=O)c13)[S]([O-])(=O)=O
inchi:
InChI=1S/C20H20N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h4-5,8-11,22H,1-3,6-7,21H2,(H,25,26,27);/q;+1/p-1


name: Fentanyl
cas: 437-38-7
chebiid: CHEBI:119915
chemspiderid: 3228
dtxsid: DTXSID9023049
formula: C22H28N2O1
inchikey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
norman_susdat_id: NS00000044
pubchem_cid: 3345
smiles: CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
inchi:
InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3


name: Xantinol nicotinate
cas: 437-74-1
formula: C13H21N5O4.C6H5NO2
inchikey: GEPMAHVDJHFBJI-UHFFFAOYSA-N
norman_susdat_id: NS00080645
smiles: CN(CCO)CC(O)Cn1cnc2N(C)C(=O)N(C)C(=O)c12.OC(=O)c3cccnc3
inchi:
InChI=1/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)


cas: 4379-70-3
inchikey: XJEWCRBXEFCZDZ-OCOZRVBESA-N
norman_susdat_id: NS00077772
smiles: C(C)(=O)OCCN(C1=CC(=C(C=C1)N=NC1=C(C=C(C=C1)[N+](=O)[O-])O)NC(C)=O)CCOC(C)=O
name:
2-{[2-(acetyloxy)ethyl]({3-acetamido-4-[(E)-2-(2-hydroxy-4-nitrophenyl)diazen-1-yl]phenyl})amino}ethyl acetate


name: Hexadecylmalonic acid
cas: 4371-64-6
chemspiderid: 70144
dtxsid: DTXSID50195915
formula: C19H36O4
inchikey: MVDKKZZVTWHVMC-UHFFFAOYSA-N
norman_susdat_id: NS00031360
pubchem_cid: 78079
smiles: CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O
inchi:
InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h17H,2-16H2,1H3,(H,20,21)(H,22,23)


name: Pyridoxine tripalmitate
cas: 4372-46-7
chemspiderid: 19205
dtxsid: DTXSID90195919
formula: C56H101N1O6
inchikey: UDRYFKCHZFVZGJ-UHFFFAOYSA-N
norman_susdat_id: NS00014025
pubchem_cid: 20390
smiles: CCCCCCCCCCCCCCCC(=O)OCc1cnc(C)c(OC(=O)CCCCCCCCCCCCCCC)c1COC(=O)CCCCCCCCCCCCCCC
inchi:
InChI=1S/C56H101NO6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-53(58)61-48-51-47-57-50(4)56(63-55(60)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)52(51)49-62-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h47H,5-46,48-49H2,1-4H3


name: Methyl (19a)-16,17-didehydro-19-methyloxayohimban-16-carboxylate hydrochloride
cas: 4373-34-6
formula: C21H24N2O3.ClH
inchikey: YWPZOTNKHMBWPD-QAWKRFFXSA-N
norman_susdat_id: NS00081744
smiles: Cl.COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
inchi:
InChI=1/C21H24N2O3.ClH/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3;1H


name: Maslinic acid
cas: 4373-41-5
chebiid: CHEBI:66682
chemspiderid: 66312
formula: C30H48O4
inchikey: MDZKJHQSJHYOHJ-LLICELPBSA-N
norman_susdat_id: NS00018298
pubchem_cid: 73659
smiles: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C
inchi:
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1


name: Magnesium dodecylsulfate
cas: 437-41-2
formula: C12H26O4S.1/2Mg
inchikey: HBNDBUATLJAUQM-UHFFFAOYSA-L
norman_susdat_id: NS00081429
smiles: CCCCCCCCCCCCOS(=O)(=O)O[Mg]OS(=O)(=O)OCCCCCCCCCCCC
inchi:
InChI=1/2C12H26O4S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2*2-12H2,1H3,(H,13,14,15);/q;;+2/p-2/rC24H50MgO8S2/c1-3-5-7-9-11-13-15-17-19-21-23-30-34(26,27)32-25-33-35(28,29)31-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3


name: MEHP
cas: 4376-20-9
chebiid: CHEBI:17243
chemspiderid: 19208
dtxsid: DTXSID2025680
formula: C16H22O4
inchikey: DJDSLBVSSOQSLW-UHFFFAOYSA-N
norman_susdat_id: NS00010576
pubchem_cid: 20393
smiles: C1=C(C(=CC=C1)C(O)=O)C(OCC(CCCC)CC)=O
inchi:
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)


cas: 437717-43-6
chemspiderid: 9467259
formula: C17H20N4O5S1
inchikey: XTMCEBZOWCIYQF-UHFFFAOYSA-N
norman_susdat_id: NS00006833
pubchem_cid: 11292273
smiles: CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(O)(=O)=O
name:
4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-3,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl) benzenesulfonic acid

inchi:
InChI=1S/C17H20N4O5S/c1-4-6-14-18-10(3)15-17(22)19-16(20-21(14)15)12-9-11(27(23,24)25)7-8-13(12)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,22)(H,23,24,25)


name: Marizomib
cas: 437742-34-2
chebiid: CHEBI:48045
dtxsid: DTXSID00904019
formula: C15H20ClNO4
inchikey: NGWSFRIPKNWYAO-SHTIJGAHSA-N
norman_susdat_id: NS00069730
pubchem_cid: 11347535
smiles: C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
inchi:
InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1


name: Fenbutrazate
cas: 4378-36-3
chebiid: CHEBI:135551
chemspiderid: 19210
dtxsid: DTXSID6057746
formula: C23H29N1O3
inchikey: BAQKJENAVQLANS-UHFFFAOYSA-N
norman_susdat_id: NS00008558
pubchem_cid: 20395
smiles: CCC(C(=O)OCCN1CCOC(C1C)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3


name: C.I. Vat Orange 3
cas: 4378-61-4
chemspiderid: 70462
dtxsid: DTXSID8044674
formula: C22H8Br2O2
inchikey: HTENFZMEHKCNMD-UHFFFAOYSA-N
norman_susdat_id: NS00007064
pubchem_cid: 78084
smiles: Brc1cc2c3c4c1cccc4c(=O)c1cc(Br)c4cccc(c4c31)c2=O
inchi:
InChI=1S/C22H8Br2O2/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(25)13-8-16(24)10-4-2-6-12(22(14)26)18(10)20(13)19/h1-8H


name: 3-phosphonopentane-1,3,5-tricarboxylic acid
cas: 4379-09-3
dtxsid: DTXSID10195936
formula: C8H13O9P
inchikey: RZTGKNWFRVUWMJ-UHFFFAOYSA-N
norman_susdat_id: NS00048631
pubchem_cid: 78085
smiles: O=C(O)CCC(C(=O)O)(CCC(=O)O)P(=O)(O)O
inchi:
InChI=1/C8H13O9P/c9-5(10)1-3-8(7(13)14,18(15,16)17)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)(H,13,14)(H2,15,16,17)


name: 5alpha-Androstane
cas: 438-22-2
chebiid: CHEBI:28859
chemspiderid: 84961
dtxsid: DTXSID2036532
formula: C19H32
inchikey: QZLYKIGBANMMBK-UGCZWRCOSA-N
norman_susdat_id: NS00031366
pubchem_cid: 94144
smiles: C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1CC2
inchi:
InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1


name: Chlordiazepoxide hydrochloride
cas: 438-41-5
chebiid: CHEBI:3612
formula: C16H14ClN3O.ClH
inchikey: DMLFJMQTNDSRFU-UHFFFAOYSA-N
norman_susdat_id: NS00080080
smiles: Cl.CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3
inchi:
InChI=1/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9H,10H2,1H3,(H,18,19);1H


name: 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)propyl(methyl)ammonium chloride
cas: 438-59-5
dtxsid: DTXSID70963118
formula: C19H19N
inchikey: UZMPCPFDZYTEJG-UHFFFAOYSA-N
norman_susdat_id: NS00043454
pubchem_cid: 9918
smiles: [Cl-].C=1C=CC2=C(C1)C=CC=3C=CC=CC3C2=CCC[NH2+]C
inchi:
InChI=1/C19H19N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-13,20H,6,14H2,1H3;1H


name: Protriptyline
cas: 438-60-8
chebiid: CHEBI:8597
chemspiderid: 4805
dtxsid: DTXSID0023535
formula: C19H21N1
inchikey: BWPIARFWQZKAIA-UHFFFAOYSA-N
norman_susdat_id: NS00009004
pubchem_cid: 4976
smiles: CNCCCC1c2ccccc2C=Cc2ccccc12
inchi:
InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3


name: Estrone sodium sulphate
cas: 438-67-5
chebiid: CHEBI:8389
formula: C18H22O5S.Na
inchikey: VUCAHVBMSFIGAI-ZFINNJDLSA-M
norman_susdat_id: NS00080658
smiles: [Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)[O-])ccc34)[C@@H]1CCC2=O
inchi:
InChI=1/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1


name: 3,3'-Di-O-methylquercetin
cas: 4382-17-6
chebiid: CHEBI:146138
chemspiderid: 4475867
dtxsid: DTXSID60195941
formula: C17H14O7
inchikey: FMEHGPQTMOPUGM-UHFFFAOYSA-N
norman_susdat_id: NS00094748
pubchem_cid: 5316900
smiles: COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C=C(O)C=C2O1
inchi:
InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3


cas: 438237-77-5
dtxsid: DTXSID40882827
norman_susdat_id: NS00110306
name:
1-Propanaminium, 3-[[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfonyl]amino]-N,N,N-trimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)


name: Meralein sodium
cas: 4386-35-0
formula: C19H10HgI2O7S.Na
inchikey: PSYNJJKJZHMFTR-UHFFFAOYSA-L
norman_susdat_id: NS00082885
smiles: [Na+].O[Hg]c1c(O)c(I)cc2C(=C3C=C(I)C(=O)C=C3Oc12)c4ccccc4S(=O)(=O)[O-]
inchi:
InChI=1/C19H9I2O6S.Hg.Na.H2O/c20-12-5-10-16(7-14(12)22)27-17-8-15(23)13(21)6-11(17)19(10)9-3-1-2-4-18(9)28(24,25)26;;;/h1-7,23H,(H,24,25,26);;;1H2/q;2*+1;/p-2/rC19H10HgI2O7S.Na/c21-11-5-9-14(7-13(11)23)29-19-10(6-12(22)18(24)17(19)20-25)16(9)8-3-1-2-4-15(8)30(26,27)28;/h1-7,24-25H,(H,26,27,28);/q;+1/p-1


name: Barbexaclone
cas: 4388-82-3
formula: C12H12N2O3.C10H21N
inchikey: MJCBWPMBFCUHBP-NPULLEENSA-N
norman_susdat_id: NS00082886
smiles: CCC1(C(=O)NC(=O)NC1=O)c2ccccc2.CN[C@@H](C)CC3CCCCC3
inchi:
InChI=1/C12H12N2O3.C10H21N/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-9(11-2)8-10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H2,13,14,15,16,17);9-11H,3-8H2,1-2H3


name: Elobixibat
cas: 439087-18-0
dtxsid: DTXSID00195985
formula: C36H45N3O7S2
inchikey: XFLQIRAKKLNXRQ-UUWRZZSWSA-N
norman_susdat_id: NS00069701
pubchem_cid: 9939892
smiles: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(=O)O)c3ccccc3)cc2S(=O)(=O)C1
inchi:
InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1


name: Lasmiditan
cas: 439239-90-4
dtxsid: DTXSID40469435
formula: C19H18F3N3O2
inchikey: XEDHVZKDSYZQBF-UHFFFAOYSA-N
norman_susdat_id: NS00069307
smiles: CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
inchi:
InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)


name: Niflumic acid
cas: 4394-00-7
chebiid: CHEBI:34888
chemspiderid: 4333
dtxsid: DTXSID1023368
formula: C13H9F3N2O2
inchikey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
norman_susdat_id: NS00010059
pubchem_cid: 4488
smiles: OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
inchi:
InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)


name: Nixylic acid
cas: 4394-05-2
dtxsid: DTXSID8045694
formula: C14H14N2O2
inchikey: XEQIPELDMSEBJG-UHFFFAOYSA-N
norman_susdat_id: NS00047867
pubchem_cid: 71827
smiles: O=C(O)C1=CC=CN=C1NC2=CC=CC(=C2C)C
inchi:
InChI=1/C14H14N2O2/c1-9-5-3-7-12(10(9)2)16-13-11(14(17)18)6-4-8-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)


name: 3-(anthraquinon-1-ylamino)anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione
cas: 4395-53-3
dtxsid: DTXSID0063440
formula: C45H22N2O5
inchikey: JACFBUVEFBYGAX-UHFFFAOYSA-N
norman_susdat_id: NS00049201
pubchem_cid: 5359985
inchi:
InChI=1/C45H22N2O5/c48-41-26-6-1-3-8-28(26)44(51)38-30(41)10-5-11-34(38)46-21-12-13-22-23-18-19-35-37-24(14-16-31(36(23)37)43(50)33(22)20-21)25-15-17-32-39(40(25)47-35)45(52)29-9-4-2-7-27(29)42(32)49/h1-20,46-47H

smiles:
O=C1C=2C=CC=CC2C(=O)C=3C(=CC=CC13)NC4=CC=C5C6=CC=C7NC=8C(=CC=C9C(=O)C=%10C=CC=CC%10C(=O)C98)C%11=CC=C(C(=O)C5=C4)C6=C7%11


name: C.I. Solvent Blue 68
cas: 4395-65-7
chemspiderid: 19232
dtxsid: DTXSID9041738
formula: C20H14N2O2
inchikey: XUDJOVURIXHNRW-UHFFFAOYSA-N
norman_susdat_id: NS00020308
pubchem_cid: 20419
smiles: Nc1ccc(Nc2ccccc2)c2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C20H14N2O2/c21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h1-11,22H,21H2


name: Nelivaptan
cas: 439687-69-1
chemspiderid: 8071134
dtxsid: DTXSID7047358
formula: C30H32Cl1N3O8S1
inchikey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
norman_susdat_id: NS00015655
pubchem_cid: 9895468
smiles: CN(C)C(=O)C1CC(CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O
inchi:
InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1


name: Direct Blue 71
cas: 4399-55-7
chemspiderid: 4586157
dtxsid: DTXSID5044944
formula: C40H27N7O13S4
inchikey: QTTDXDAWQMDLOF-PSDAWCJYSA-J
norman_susdat_id: NS00019436
pubchem_cid: NA
inchi:
InChI=1S/C40H27N7O13S4/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-35-15-14-34(28-11-9-24(20-30(28)35)61(49,50)51)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54/h1-20,46H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b43-42+,45-44?,47-39-

smiles:
[Na+].[Na+].[Na+].[Na+].Nc1cc2c(cc1)C(=O)/C(=NNc1c3cc(ccc3c(cc1)N=Nc1ccc(N=Nc3cc4c(cccc4S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])c3ccccc13)S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-]


name: Trifluoperazine dihydrochloride
cas: 440-17-5
chebiid: CHEBI:9710
formula: C21H24F3N3S.2ClH
inchikey: BXDAOUXDMHXPDI-UHFFFAOYSA-N
norman_susdat_id: NS00080355
smiles: Cl.Cl.CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
inchi:
InChI=1/C21H24F3N3S.2ClH/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;2*1H


name: 4-[[2-chloro-5-(trifluoromethyl)phenyl]azo]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
cas: 440-29-9
dtxsid: DTXSID1059995
formula: C24H15ClF3N3O2
inchikey: TXHKQCHFWNHZGX-UHFFFAOYSA-N
norman_susdat_id: NS00042908
pubchem_cid: 67952
smiles: O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4Cl)C(F)(F)F)=C2O
inchi:
InChI=1/C24H15ClF3N3O2/c25-19-11-10-15(24(26,27)28)13-20(19)30-31-21-17-9-5-4-6-14(17)12-18(22(21)32)23(33)29-16-7-2-1-3-8-16/h1-13,32H,(H,29,33)


name: Iodamide
cas: 440-58-4
chebiid: CHEBI:31703
chemspiderid: 3592
dtxsid: DTXSID1023150
formula: C12H11I3N2O4
inchikey: VVDGWALACJEJKG-UHFFFAOYSA-N
norman_susdat_id: NS00006057
pubchem_cid: 3723
smiles: CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I
inchi:
InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)


name: Citalopram carboxylic acid
cas: 440121-09-5
chemspiderid: 8103677
dtxsid: DTXSID50881083
formula: C20H22F1N1O3
inchikey: GECQEQCYCDJXJC-UHFFFAOYSA-N
norman_susdat_id: NS00014626
pubchem_cid: 9928044
smiles: CN(CCCC1(OCc2c1ccc(c2)C(=O)O)c1ccc(cc1)F)C
inchi:
InChI=1S/C20H22FNO3/c1-22(2)11-3-10-20(16-5-7-17(21)8-6-16)18-9-4-14(19(23)24)12-15(18)13-25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,24)


name: 2,2',2''-(1,3,5-Triazine-2,4,6-triyltriimino)trisethanol
cas: 4403-07-0
chemspiderid: 70491
dtxsid: DTXSID40196017
formula: C9H18N6O3
inchikey: MNGSQDSFUODZAR-UHFFFAOYSA-N
norman_susdat_id: NS00031383
pubchem_cid: 78114
smiles: OCCNc1nc(NCCO)nc(NCCO)n1
inchi:
InChI=1S/C9H18N6O3/c16-4-1-10-7-13-8(11-2-5-17)15-9(14-7)12-3-6-18/h16-18H,1-6H2,(H3,10,11,12,13,14,15)


name: 2,2',2'',2''',2'''',2'''''-(1,3,5-triazine-2,4,6-triyltrinitrilo)hexakisethanol
cas: 4403-08-1
dtxsid: DTXSID00196018
formula: C15H30N6O6
inchikey: XGXKWMBOZAECME-UHFFFAOYSA-N
norman_susdat_id: NS00048650
pubchem_cid: 78115
smiles: OCCN(C=1N=C(N=C(N1)N(CCO)CCO)N(CCO)CCO)CCO
inchi:
InChI=1/C15H30N6O6/c22-7-1-19(2-8-23)13-16-14(20(3-9-24)4-10-25)18-15(17-13)21(5-11-26)6-12-27/h22-27H,1-12H2


name: Sodium 4-[(4-amino-9,10-dihydro-3-methyl-9,10-dioxo-1-anthryl)amino]toluene-3-sulphonate
cas: 4403-89-8
formula: C22H18N2O5S.Na
inchikey: BADRBIXUSUCBEG-UHFFFAOYSA-M
norman_susdat_id: NS00082888
smiles: [Na+].Cc1ccc(Nc2cc(C)c(N)c3C(=O)c4ccccc4C(=O)c23)c(c1)S(=O)(=O)[O-]
inchi:
InChI=1/C22H18N2O5S.Na/c1-11-7-8-15(17(9-11)30(27,28)29)24-16-10-12(2)20(23)19-18(16)21(25)13-5-3-4-6-14(13)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1


name: CI 61570
cas: 4403-90-1
chemspiderid: 19243
formula: C28H22N2O8S2
inchikey: BGBDMEPBLWJCHI-UHFFFAOYSA-N
norman_susdat_id: NS00013523
pubchem_cid: 20432
smiles: [Na+].[Na+].Cc1ccc(Nc2ccc(Nc3ccc(C)cc3[S]([O-])(=O)=O)c4C(=O)c5ccccc5C(=O)c24)c(c1)[S]([O-])(=O)=O
inchi:
InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2


name: Sodium 5-[[4-acetamido-2-[(p-tolyl)sulphonyl]phenyl]azo]-6-amino-4-hydroxynaphthalene-2-sulphonate
cas: 4404-39-1
dtxsid: DTXSID00883552
formula: C25H22N4O7S2
inchikey: NTHCBBYJOFRVDT-UHFFFAOYSA-M
norman_susdat_id: NS00048651
pubchem_cid: 165223
smiles: [Na+].O=C(NC1=CC=C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)[O-])C(=C1)S(=O)(=O)C4=CC=C(C=C4)C)C
inchi:
InChI=1/C25H22N4O7S2.Na/c1-14-3-7-18(8-4-14)37(32,33)23-12-17(27-15(2)30)6-10-21(23)28-29-25-20(26)9-5-16-11-19(38(34,35)36)13-22(31)24(16)25;/h3-13,31H,26H2,1-2H3,(H,27,30)(H,34,35,36);/q;+1/p-1


name: C.I. Fluorescent brightening agent 28
cas: 4404-43-7
chemspiderid: 4812194
dtxsid: DTXSID0029264
formula: C40H44N12O10S2
inchikey: CNGYZEMWVAWWOB-VAWYXSNFSA-N
norman_susdat_id: NS00004323
pubchem_cid: 6108780
inchi:
InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+

smiles:
OCCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(n4)N(CCO)CCO)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)n1


name: Cyprenorphine
cas: 4406-22-8
dtxsid: DTXSID80905125
formula: C26H33NO4
inchikey: VSKIOMHXEUHYSI-KNLIIKEYSA-N
norman_susdat_id: NS00068010
smiles: CO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1CC4=CC=C(O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5
inchi:
InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1


name: Opsumit
cas: 441798-33-0
chebiid: CHEBI:76607
dtxsid: DTXSID50196063
formula: C19H20Br2N6O4S
inchikey: JGCMEBMXRHSZKX-UHFFFAOYSA-N
norman_susdat_id: NS00072551
pubchem_cid: 16004692
smiles: CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
inchi:
InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)


name: 2,2'-Azobis[2,4-dimethylvaleronitrile]
cas: 4419-11-8
chemspiderid: 21108218
dtxsid: DTXSID3044675
formula: C14H24N4
inchikey: WYGWHHGCAGTUCH-ISLYRVAYSA-N
norman_susdat_id: NS00020309
pubchem_cid: NA
smiles: CC(C)CC(C)(N=NC(C)(CC(C)C)C#N)C#N
inchi:
InChI=1S/C14H24N4/c1-11(2)7-13(5,9-15)17-18-14(6,10-16)8-12(3)4/h11-12H,7-8H2,1-6H3/b18-17+/t13-,14-/m1/s1


name: Tributylstannyl 4-[[(tributylstannyl)oxy]sulphonyl]salicylate
cas: 4419-22-1
dtxsid: DTXSID50895807
formula: C31H58O6SSn2
inchikey: QFQKBOWEZLBHAP-UHFFFAOYSA-L
norman_susdat_id: NS00048640
pubchem_cid: 20835771
smiles: O=C(O[Sn](CCCC)(CCCC)CCCC)C1=CC=C(C=C1O)S(=O)(=O)O[Sn](CCCC)(CCCC)CCCC
inchi:
InChI=1/C7H6O6S.6C4H9.2Sn/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10;6*1-3-4-2;;/h1-3,8H,(H,9,10)(H,11,12,13);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2/rC31H58O6SSn2/c1-7-13-21-39(22-14-8-2,23-15-9-3)36-31(33)29-20-19-28(27-30(29)32)38(34,35)37-40(24-16-10-4,25-17-11-5)26-18-12-6/h19-20,27,32H,7-18,21-26H2,1-6H3


name: Beclomethasone
cas: 4419-39-0
chebiid: CHEBI:3001
chemspiderid: 19276
dtxsid: DTXSID5040750
formula: C22H29Cl1O5
inchikey: NBMKJKDGKREAPL-DVTGEIKXSA-N
norman_susdat_id: NS00005005
pubchem_cid: 20469
smiles: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
inchi:
InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1


name: Clemizole
cas: 442-52-4
chebiid: CHEBI:52140
chemspiderid: 2680
dtxsid: DTXSID0046939
formula: C19H20Cl1N3
inchikey: CJXAEXPPLWQRFR-UHFFFAOYSA-N
norman_susdat_id: NS00005706
pubchem_cid: 2782
smiles: Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1
inchi:
InChI=1S/C19H20ClN3/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


name: Ethyl 2-cyano-3-[4-[(4-ethoxyphenyl)methylamino]phenyl]acrylate
cas: 4421-21-0
formula: C21H22N2O3
inchikey: PGMSFYPRNSBTIQ-VKAVYKQESA-N
norman_susdat_id: NS00048711
pubchem_cid: 107548
smiles: N#CC(=CC1=CC=C(C=C1)N(C2=CC=C(OCC)C=C2)C)C(=O)OCC
inchi:
InChI=1/C21H22N2O3/c1-4-25-20-12-10-19(11-13-20)23(3)18-8-6-16(7-9-18)14-17(15-22)21(24)26-5-2/h6-14H,4-5H2,1-3H3


name: 4-[benzyl(methyl)amino]-3-ethoxybenzenediazonium tetrachlorozincate (2:1)
cas: 4421-50-5
dtxsid: DTXSID80963189
formula: C16H18N3O
inchikey: UIXQZNXHIDUPCB-UHFFFAOYSA-J
norman_susdat_id: NS00047929
pubchem_cid: 6451995
inchi:
InChI=1/2C16H18N3O.4ClH.Zn/c2*1-3-20-16-11-14(18-17)9-10-15(16)19(2)12-13-7-5-4-6-8-13;;;;;/h2*4-11H,3,12H2,1-2H3;4*1H;/q2*+1;;;;;+2/p-4/r2C16H18N3O.Cl4Zn/c2*1-3-20-16-11-14(18-17)9-10-15(16)19(2)12-13-7-5-4-6-8-13;1-5(2,3)4/h2*4-11H,3,12H2,1-2H3;/q2*+1;-2

smiles:
N#[N+]C1=CC=C(C(OCC)=C1)N(C)CC=2C=CC=CC2.N#[N+]C1=CC=C(C(OCC)=C1)N(C)CC=2C=CC=CC2.Cl[Zn-2](Cl)(Cl)Cl


name: Remogliflozin Etabonate
cas: 442201-24-3
dtxsid: DTXSID50963191
formula: C26H38N2O9
inchikey: UAOCLDQAQNNEAX-ABMICEGHSA-N
norman_susdat_id: NS00069708
pubchem_cid: 9871420
smiles: CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1


name: Tetrabenzyl orthosilicate
cas: 4424-00-4
formula: C28H28O4Si
inchikey: BINKQJJWJHNOSQ-UHFFFAOYSA-N
norman_susdat_id: NS00049300
pubchem_cid: 78139
smiles: O(CC=1C=CC=CC1)[Si](OCC=2C=CC=CC2)(OCC=3C=CC=CC3)OCC=4C=CC=CC4
inchi:
InChI=1/C28H28O4Si/c1-5-13-25(14-6-1)21-29-33(30-22-26-15-7-2-8-16-26,31-23-27-17-9-3-10-18-27)32-24-28-19-11-4-12-20-28/h1-20H,21-24H2


name: Spiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthene]-3',6'-diol 1,1-dioxide
cas: 4424-03-7
dtxsid: DTXSID8073978
formula: C19H12O6S
inchikey: VJYGFSGAAOVTLC-UHFFFAOYSA-N
norman_susdat_id: NS00049301
pubchem_cid: 78140
smiles: O=S1(=O)OC2(C3=CC=C(O)C=C3OC4=CC(O)=CC=C42)C=5C=CC=CC51
inchi:
InChI=1/C19H12O6S/c20-11-5-7-13-16(9-11)24-17-10-12(21)6-8-14(17)19(13)15-3-1-2-4-18(15)26(22,23)25-19/h1-10,20-21H


name: C.I. Pigment Orange 43
cas: 4424-06-0
chemspiderid: 70517
dtxsid: DTXSID8025913
formula: C26H12N4O2
inchikey: DGBWPZSGHAXYGK-UHFFFAOYSA-N
norman_susdat_id: NS00013527
pubchem_cid: 78141
smiles: O=C1n2c3ccccc3nc2c4ccc5C(=O)n6c7ccccc7nc6c8ccc1c4c58
inchi:
InChI=1S/C26H12N4O2/c31-25-15-12-10-14-22-16(26(32)30-20-8-4-2-6-18(20)28-24(14)30)11-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25/h1-12H


name: Benzo[1,2-c:4,5-c']diacridine-6,9,15,18(5H,14H)-tetrone
cas: 4424-87-7
chemspiderid: 70519
dtxsid: DTXSID0063448
formula: C28H14N2O4
inchikey: KLCBMAACUWYFIZ-UHFFFAOYSA-N
norman_susdat_id: NS00021154
pubchem_cid: 78143
smiles: O=c1c2c([nH]c3c1ccc1c3C(=O)c3c(C1=O)c1c(cc3)c(=O)c3c([nH]1)cccc3)cccc2
inchi:
InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-19(13)29-23-17(25)11-9-15-21(23)27(33)16-10-12-18-24(22(16)28(15)34)30-20-8-4-2-6-14(20)26(18)32/h1-12H,(H,29,31)(H,30,32)


name: Disodium [2,2'-binaphtho[2,1-b]thiophene]-1,1'-diyl disulphate
cas: 4425-36-9
dtxsid: DTXSID60196079
formula: C24H14O8S4
inchikey: QEUFEMFUODMTPB-UHFFFAOYSA-L
norman_susdat_id: NS00049302
pubchem_cid: 197813
smiles: [Na+].[Na+].O=S(=O)([O-])OC1=C(SC=2C=CC=3C=CC=CC3C21)C=4SC=5C=CC=6C=CC=CC6C5C4OS(=O)(=O)[O-]
inchi:
InChI=1/C24H14O8S4.2Na/c25-35(26,27)31-21-19-15-7-3-1-5-13(15)9-11-17(19)33-23(21)24-22(32-36(28,29)30)20-16-8-4-2-6-14(16)10-12-18(20)34-24;;/h1-12H,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2


name: 9H-fluorene-9,9-dipropiononitrile
cas: 4425-97-2
dtxsid: DTXSID10196084
formula: C19H16N2
inchikey: COWHDUMHYFLLER-UHFFFAOYSA-N
norman_susdat_id: NS00048643
pubchem_cid: 20478
smiles: N#CCCC1(C=2C=CC=CC2C=3C=CC=CC31)CCC#N
inchi:
InChI=1/C19H16N2/c20-13-5-11-19(12-6-14-21)17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10H,5-6,11-12H2


name: Ck-636
cas: 442632-72-6
formula: C16H16N2OS
inchikey: ACAKNPKRLPMONU-UHFFFAOYSA-N
norman_susdat_id: NS00068223
pubchem_cid: 588963
smiles: Cc1[nH]c2ccccc2c1CCNC(=O)c1cccs1
inchi:
InChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)


name: (5ß)-3ß,14-dihydroxycardanolide
cas: 4427-85-4
dtxsid: DTXSID30963199
formula: C23H36O4
inchikey: CIQHGVTXALCNSM-ROIXOECXSA-N
norman_susdat_id: NS00049078
pubchem_cid: 107549
smiles: O=C1OCC(C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4CCC23C
inchi:
InChI=1/C23H36O4/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/h14-19,24,26H,3-13H2,1-2H3


name: Fructose 1
cas: 4429-47-4
formula: C6H14O11P2
inchikey: WSMBXSQDFPTODV-JGWLITMVSA-N
norman_susdat_id: NS00069451
pubchem_cid: 445555
smiles: O=P(O)(O)OC[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1


name: Tabersonine
cas: 4429-63-4
chebiid: CHEBI:16776
chemspiderid: 4573622
dtxsid: DTXSID30196102
formula: C21H24N2O2
inchikey: FNGGIPWAZSFKCN-ACRUOGEOSA-N
norman_susdat_id: NS00031405
pubchem_cid: 20485
smiles: CC[C@@]12CC(=C3Nc4c(cccc4)[C@]43CCN(CC=C1)[C@@H]24)C(=O)OC
inchi:
InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1


name: Vipadenant
cas: 442908-10-3
dtxsid: DTXSID90196103
formula: C16H15N7O
inchikey: HQSBCDPYXDGTCL-UHFFFAOYSA-N
norman_susdat_id: NS00072466
pubchem_cid: 21874557
smiles: Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
inchi:
InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)


name: Disodium 2,2'-(5,8-dihydroxy-9,10-dioxoanthracene-1,4-diyldiimino)bis(5-methylbenzenesulphonate
cas: 4430-16-4
formula: C28H22N2O10S2.2Na
inchikey: LERIXBKRKBHLHG-UHFFFAOYSA-L
norman_susdat_id: NS00083163
smiles: Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O[Na])c4C(=O)c5c(O)ccc(O)c5C(=O)c24)c(c1)S(=O)(=O)O[Na]
inchi:
InChI=1/C28H22N2O10S2.2Na/c1-13-3-5-15(21(11-13)41(35,36)37)29-17-7-8-18(30-16-6-4-14(2)12-22(16)42(38,39)40)24-23(17)27(33)25-19(31)9-10-20(32)26(25)28(24)34;;/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/rC28H20N2Na2O10S2/c1-13-3-5-15(21(11-13)43(37,38)41-31)29-17-7-8-18(30-16-6-4-14(2)12-22(16)44(39,40)42-32)24-23(17)27(35)25-19(33)9-10-20(34)26(25)28(24)36/h3-12,29-30,33-34H,1-2H3


name: CI 60730
cas: 4430-18-6
chemspiderid: 56309
formula: C21H15N1O6S1
inchikey: XXQVCGHGQCAKKA-UHFFFAOYSA-N
norman_susdat_id: NS00013522
pubchem_cid: 62538
smiles: [Na+].Cc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)c(c1)[S]([O-])(=O)=O
inchi:
InChI=1S/C21H15NO6S.Na/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;/h2-10,22-23H,1H3,(H,26,27,28);/q;+1/p-1


name: Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-chloro-
cas: 4430-20-0
chemspiderid: 19293
dtxsid: DTXSID4063450
formula: C19H12Cl2O5S1
inchikey: WWAABJGNHFGXSJ-UHFFFAOYSA-N
norman_susdat_id: NS00022193
pubchem_cid: 20486
smiles: Oc1c(Cl)cc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1cc(Cl)c(O)cc1
inchi:
InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H


name: Iodophenol blue
cas: 4430-24-4
chemspiderid: 70534
dtxsid: DTXSID60196115
formula: C19H10I4O5S1
inchikey: RXNYILISXGUYFG-UHFFFAOYSA-N
norman_susdat_id: NS00031407
pubchem_cid: 78158
smiles: Oc1c(I)cc(cc1I)C1(OS(=O)(=O)c2c1cccc2)c1cc(I)c(O)c(I)c1
inchi:
InChI=1S/C19H10I4O5S/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: Phenol, 4,4'-(4,5,6,7-tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-
cas: 4430-25-5
chebiid: CHEBI:176933
chemspiderid: 70535
dtxsid: DTXSID9063451
formula: C19H6Br8O5S1
inchikey: QPMIVFWZGPTDPN-UHFFFAOYSA-N
norman_susdat_id: NS00031408
pubchem_cid: 78159
smiles: Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1cc(Br)c(O)c(Br)c1
inchi:
InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H


name: Benzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione, 6,15-dimethoxy-
cas: 4430-55-1
dtxsid: DTXSID4063452
formula: C36H20O4
inchikey: QAYWRCZPILDEGZ-UHFFFAOYSA-N
norman_susdat_id: NS00048557
pubchem_cid: 78162
smiles: O=C1C=2C=CC=CC2C=3C=C(OC)C=4C=5C=CC=6C(=O)C=7C=CC=CC7C8=CC(OC)=C(C9=CC=C1C3C94)C5C68
inchi:
InChI=1/C36H20O4/c1-39-27-15-25-17-7-3-5-9-19(17)35(37)23-14-12-22-32-28(40-2)16-26-18-8-4-6-10-20(18)36(38)24-13-11-21(34(32)30(24)26)31(27)33(22)29(23)25/h3-16H,1-2H3


cas: 4430-70-0
chemspiderid: 4514187
dtxsid: DTXSID30196122
formula: C44H24N4O8
inchikey: NXJYCYCMVZPFCC-UHFFFAOYSA-N
norman_susdat_id: NS00021155
pubchem_cid: 5359160
name:
N,N'-(9,10-Dihydro-9,10-dioxoanthracene-1,4-diyl)bis(1-amino-9,10-dihydro-9,10-dioxoanthracene-2-carboxamide)

inchi:
InChI=1S/C44H24N4O8/c45-35-27(15-13-25-31(35)39(51)21-9-3-1-7-19(21)37(25)49)43(55)47-29-17-18-30(34-33(29)41(53)23-11-5-6-12-24(23)42(34)54)48-44(56)28-16-14-26-32(36(28)46)40(52)22-10-4-2-8-20(22)38(26)50/h1-18H,45-46H2,(H,47,55)(H,48,56)

smiles:
Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)C(=O)Nc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2c(N)c3c(cc2)C(=O)c2c(cccc2)C3=O)cc1


name: 3,3'-[(3-Carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxybenzoic acid]
cas: 4431-00-9
chebiid: CHEBI:87397
chemspiderid: 2172
dtxsid: DTXSID9063453
formula: C22H16O9
inchikey: GIXWDMTZECRIJT-UHFFFAOYSA-N
norman_susdat_id: NS00031410
pubchem_cid: 2259
smiles: [NH4+].[NH4+].[NH4+].Oc1c(cc(cc1)C(C1C=CC(=O)C(=C1)C(=O)[O-])c1cc(C(=O)[O-])c(O)cc1)C(=O)[O-]
inchi:
InChI=1S/C22H16O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-10,19,24-25H,(H,26,27)(H,28,29)(H,30,31)/t10-/m0/s1


name: Ethylenebis(diphenylarsine)
cas: 4431-24-7
formula: C26H24As2
inchikey: PZEXNMSXAVGEAP-UHFFFAOYSA-N
norman_susdat_id: NS00083479
smiles: C(C[As](c1ccccc1)c2ccccc2)[As](c3ccccc3)c4ccccc4
inchi:
InChI=1/C26H24As2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2


name: Pruvanserin
cas: 443144-26-1
dtxsid: DTXSID40196133
formula: C22H21FN4O
inchikey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
norman_susdat_id: NS00072775
pubchem_cid: 6433122
smiles: N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
inchi:
InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2


name: Butanamide, N-[4-(acetylamino)phenyl]-3-oxo-
cas: 4433-78-7
chemspiderid: 70545
dtxsid: DTXSID4063456
formula: C12H14N2O3
inchikey: PNVSDRLLBNUJBE-UHFFFAOYSA-N
norman_susdat_id: NS00031415
pubchem_cid: 78169
smiles: CC(=O)CC(=O)Nc1ccc(NC(=O)C)cc1
inchi:
InChI=1S/C12H14N2O3/c1-8(15)7-12(17)14-11-5-3-10(4-6-11)13-9(2)16/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17)


name: Butanamide, N-[4-(4-morpholinyl)phenyl]-3-oxo-
cas: 4433-80-1
chemspiderid: 207051
dtxsid: DTXSID9063457
formula: C14H18N2O3
inchikey: GJWXWJLLFSYCIB-UHFFFAOYSA-N
norman_susdat_id: NS00031416
pubchem_cid: 78171
smiles: CC(=O)CC(=O)Nc1ccc(cc1)N1CCOCC1
inchi:
InChI=1S/C14H18N2O3/c1-11(17)10-14(18)15-12-2-4-13(5-3-12)16-6-8-19-9-7-16/h2-5H,6-10H2,1H3,(H,15,18)


name: Coumermycin A1
cas: 4434-05-3
chebiid: CHEBI:3907
chemspiderid: 16736904
formula: C55H59N5O20
inchikey: WTIJXIZOODAMJT-DHFGXMAYSA-N
norman_susdat_id: NS00011812
pubchem_cid: 54675768
inchi:
InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1

smiles:
Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)Oc3ccc4c(c(c(=O)oc4c3C)NC(=O)c5c[nH]c(c5C)C(=O)Nc6c(c7ccc(c(c7oc6=O)C)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)c9ccc([nH]9)C)O)O)O)O


cas: 443688-20-8
inchikey: DLIDZUUXDKDIKD-UHFFFAOYSA-J
norman_susdat_id: NS00078584
name:
tetrasodium 6-amino-5-[2-(4-{[4-({4-[2-(2-amino-8-hydroxy-6-sulfonatonaphthalen-1-yl)diazen-1-yl]-3-sulfonatophenyl}amino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino}-2-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonate

smiles:
NC=1C(=C2C(=CC(=CC2=CC1)S(=O)(=O)[O-])O)N=NC1=C(C=C(C=C1)NC1=NC(=NC(=N1)NC1=CC(=C(C=C1)N=NC1=C(C=CC2=CC(=CC(=C12)O)S(=O)(=O)[O-])N)S(=O)(=O)[O-])N(CCO)CCO)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]


name: Cdk1/2 Inhibitor III
cas: 443798-55-8
dtxsid: DTXSID60416209
formula: C15H13F2N7O2S2
inchikey: ARIOBGGRZJITQX-UHFFFAOYSA-N
norman_susdat_id: NS00070545
pubchem_cid: 5330812
smiles: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
inchi:
InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)


name: Atropine N-oxide
cas: 4438-22-6
chebiid: CHEBI:135298
chemspiderid: 17215202
dtxsid: DTXSID6022632
formula: C17H23NO4
inchikey: HGWPFSBHDACWNL-LZYIFBDPSA-N
norman_susdat_id: NS00094758
pubchem_cid: 3000668
smiles: C[N+]1([O-])[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
inchi:
InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?,18?


name: 2-{2-[2-(octadecyloxy)ethoxy]ethoxy}ethan-1-ol
cas: 4439-32-1
chemspiderid: 3383667
dtxsid: DTXSID60891638
formula: C24H50O4
inchikey: KPRFGGDCSHOVQB-UHFFFAOYSA-N
norman_susdat_id: NS00014531
pubchem_cid: 4172276
smiles: OCCOCCOCCOCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C24H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23-28-24-22-27-20-18-25/h25H,2-24H2,1H3


name: Vandetanib
cas: 443913-73-3
chebiid: CHEBI:49960
chemspiderid: 2338979
dtxsid: DTXSID1046681
formula: C22H24Br1F1N4O2
inchikey: UHTHHESEBZOYNR-UHFFFAOYSA-N
norman_susdat_id: NS00008846
pubchem_cid: 3081361
smiles: COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
inchi:
InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)


name: GSI-136
cas: 443989-01-3
dtxsid: DTXSID80196152
formula: C11H18ClNO3S2
inchikey: PYZFRRVBPNGCBX-SECBINFHSA-N
norman_susdat_id: NS00072081
pubchem_cid: 11358855
smiles: CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1
inchi:
InChI=1S/C11H18ClNO3S2/c1-3-8(4-2)9(7-14)13-18(15,16)11-6-5-10(12)17-11/h5-6,8-9,13-14H,3-4,7H2,1-2H3/t9-/m1/s1


cas: 444065-11-6
chemspiderid: 27471270
formula: C41H57N5O8
inchikey: BSFARPZVGXSFEA-UHFFFAOYSA-N
norman_susdat_id: NS00040973
pubchem_cid: NA
name:
1H-Pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid, 5-[[[bis(2-ethoxy-2-oxoethyl)amino]carbonyl]oxy]-6-cyano-2-[4-(1,1-dimethylethyl)phenyl]-, 2,6-bis(1,1-dimethylethyl)-4-methylcyclohexyl ester

inchi:
InChI=1S/C41H57N5O8/c1-13-51-30(47)22-45(23-31(48)52-14-2)38(50)54-36-27(21-42)32(35-43-34(44-46(35)36)25-15-17-26(18-16-25)39(4,5)6)37(49)53-33-28(40(7,8)9)19-24(3)20-29(33)41(10,11)12/h15-18,24,28-29,33H,13-14,19-20,22-23H2,1-12H3,(H,43,44)

smiles:
CCOC(=O)CN(CC(=O)OCC)C(=O)Oc1c(C#N)c(C(=O)OC2C(CC(C)CC2C(C)(C)C)C(C)(C)C)c2[nH]c(nn12)-c1ccc(cc1)C(C)(C)C


name: (5ß)-3ß,12ß,14-trihydroxycardanolide
cas: 4442-12-0
chebiid: CHEBI:71004
dtxsid: DTXSID50963217
formula: C23H36O5
inchikey: MWPLZPAHTHIKQB-YNFYBLEISA-N
norman_susdat_id: NS00048582
pubchem_cid: 94291
smiles: O=C1OCC(C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4CC(O)C23C
inchi:
InChI=1/C23H36O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h13-19,24-25,27H,3-12H2,1-2H3


name: (5ß)-12,ß,14-dihydroxy-3-oxocard-20(22)-enolide
cas: 4442-17-5
dtxsid: DTXSID10963218
formula: C23H32O5
inchikey: POWMMMXVDBMFMP-UHFFFAOYSA-N
norman_susdat_id: NS00049119
pubchem_cid: 12941710
smiles: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(=O)CCC5(C)C4CC(O)C23C
inchi:
InChI=1/C23H32O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14,16-19,25,27H,3-8,10-12H2,1-2H3


name: 1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
cas: 4443-26-9
chemspiderid: 70561
dtxsid: DTXSID40196173
formula: C14H15N1O4
inchikey: QJDSLDWVMCWWCO-UHFFFAOYSA-N
norman_susdat_id: NS00009288
pubchem_cid: 78185
smiles: OC(=O)CCCCCN1C(=O)c2ccccc2C1=O
inchi:
InChI=1S/C14H15NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)


name: 3,7-bis(diethylamino)-1-methoxyphenoxazin-5-ium chloride
cas: 4444-00-2
dtxsid: DTXSID20963224
formula: C21H28N3O2
inchikey: FQNMNHNJAQLBIR-UHFFFAOYSA-M
norman_susdat_id: NS00047517
pubchem_cid: 165226
smiles: [Cl-].N=1C2=CC=C(C=C2[O+]=C3C=C(C=C(OC)C13)N(CC)CC)N(CC)CC
inchi:
InChI=1/C21H28N3O2.ClH/c1-6-23(7-2)15-10-11-17-18(12-15)26-20-14-16(24(8-3)9-4)13-19(25-5)21(20)22-17;/h10-14H,6-9H2,1-5H3;1H/q+1;/p-1


name: 3-Dibenzofurancarboxamide, 2-hydroxy-N-1-naphthalenyl-
cas: 4444-48-8
chemspiderid: 70562
dtxsid: DTXSID7063475
formula: C23H15N1O3
inchikey: GGFCTWROTWQWED-UHFFFAOYSA-N
norman_susdat_id: NS00021156
pubchem_cid: 78186
smiles: Oc1cc2c(oc3c2cccc3)cc1C(=O)Nc1c2ccccc2ccc1
inchi:
InChI=1S/C23H15NO3/c25-20-12-17-16-9-3-4-11-21(16)27-22(17)13-18(20)23(26)24-19-10-5-7-14-6-1-2-8-15(14)19/h1-13,25H,(H,24,26)


name: Stearylbenzene
cas: 4445-07-2
chemspiderid: 70563
dtxsid: DTXSID7063477
formula: C24H42
inchikey: WSVDSBZMYJJMSB-UHFFFAOYSA-N
norman_susdat_id: NS00002672
pubchem_cid: 78187
smiles: CCCCCCCCCCCCCCCCCCc1ccccc1
inchi:
InChI=1S/C24H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h17,19-20,22-23H,2-16,18,21H2,1H3


name: Dilmapimod
cas: 444606-18-2
formula: C23H19F3N4O3
inchikey: ORVNHOYNEHYKJG-UHFFFAOYSA-N
norman_susdat_id: NS00072141
pubchem_cid: 10297982
smiles: Cc1cc(F)ccc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
inchi:
InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)


name: PharmaGSID_47315
cas: 444610-91-7
chemspiderid: 8408844
dtxsid: DTXSID6047315
formula: C33H34F3N3O4S2
inchikey: CESIUPFUCGHEPP-UHFFFAOYSA-N
norman_susdat_id: NS00015650
pubchem_cid: 10233356
smiles: CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CN4CCN(CC4)C5=CC=C(C=C5)OC)OCC(=O)O
inchi:
InChI=1S/C33H34F3N3O4S2/c1-3-22-18-27(12-13-29(22)43-20-31(40)41)44-21-30-28(37-32(45-30)23-4-6-24(7-5-23)33(34,35)36)19-38-14-16-39(17-15-38)25-8-10-26(42-2)11-9-25/h4-13,18H,3,14-17,19-21H2,1-2H3,(H,40,41)


name: 2-Anilino-6-Cyclohexylmethoxypurine
cas: 444722-80-9
dtxsid: DTXSID30274313
formula: C18H21N5O
inchikey: XWWRLKIBRPJQJX-UHFFFAOYSA-N
norman_susdat_id: NS00071631
pubchem_cid: 1540
smiles: c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
inchi:
InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)


name: 6-Cyclohexylmethoxy-2-(3'-Chloroanilino) Purine
cas: 444722-81-0
dtxsid: DTXSID10274437
formula: C18H20ClN5O
inchikey: OUEGMEMDEAOAEG-UHFFFAOYSA-N
norman_susdat_id: NS00069274
pubchem_cid: 4565
smiles: Clc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
inchi:
InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)


name: nu6102
cas: 444722-95-6
dtxsid: DTXSID70274438
formula: C18H22N6O3S
inchikey: OWXORKPNCHJYOF-UHFFFAOYSA-N
norman_susdat_id: NS00069512
pubchem_cid: 4566
smiles: NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
inchi:
InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)


name: Pazopanib
cas: 444731-52-6
chebiid: CHEBI:71219
dtxsid: DTXSID8048733
formula: C21H23N7O2S
inchikey: CUIHSIWYWATEQL-UHFFFAOYSA-N
norman_susdat_id: NS00070516
pubchem_cid: 10113978
smiles: Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
inchi:
InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)


name: Hexadecyloxypropyl Cidofovir
cas: 444805-28-1
dtxsid: DTXSID60196190
formula: C27H52N3O7P
inchikey: WXJFKKQWPMNTIM-VWLOTQADSA-N
norman_susdat_id: NS00071048
pubchem_cid: 483477
smiles: CCCCCCCCCCCCCCCCOCCCO[P@](=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O
inchi:
InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)/t25-/m0/s1


name: Warangalone
cas: 4449-55-2
chemspiderid: 4528181
dtxsid: DTXSID40196193
formula: C25H24O5
inchikey: HGHOPAZIUPORIN-UHFFFAOYSA-N
norman_susdat_id: NS00067919
pubchem_cid: 5379679
inchi:
InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3


name: AM1241
cas: 444912-48-5
chemspiderid: 4949231
formula: C22H22I1N3O3
inchikey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
norman_susdat_id: NS00017323
pubchem_cid: 10141893
smiles: CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])I
inchi:
InChI=1S/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3


name: AM-2233
cas: 444912-75-8
chemspiderid: 8401830
formula: C22H23I1N2O1
inchikey: KSLCYQTUSSEGPT-UHFFFAOYSA-N
norman_susdat_id: NS00007344
pubchem_cid: 10226340
smiles: CN1CCCCC1Cn1cc(C(=O)c2ccccc2I)c2ccccc12
inchi:
InChI=1S/C22H23IN2O/c1-24-13-7-6-8-16(24)14-25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3


cas: 445019-64-7
dtxsid: DTXSID00882767
norman_susdat_id: NS00108903
name:
Tetrafluoroethylene, polymer with ethene, trifluoro(trifluoromethoxy)-, propane, 1,1,2,2,3,3-hexafluoro-1-(trifluoroethenyl)oxy-3-(trifluoromethoxy)-, and ethene, bromotrifluoro-


name: 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N'-[(4-methylphenyl)methylidene]heptanehydrazide
cas: 445258-02-6
dtxsid: DTXSID10896193
formula: C15H9F13N2O
inchikey: UHBSTFSCOKJDGJ-UHFFFAOYSA-N
norman_susdat_id: NS00109397
smiles: Cc1ccc(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
inchi:
InChI=1S/C15H9F13N2O/c1-7-2-4-8(5-3-7)6-29-30-9(31)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h2-6H,1H3,(H,30,31)


name: N'-[(4-Ethylphenyl)methylidene]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanehydrazide
cas: 445258-05-9
dtxsid: DTXSID00896203
formula: C16H11F13N2O
inchikey: GIDNPWTXZXYTBY-UHFFFAOYSA-N
norman_susdat_id: NS00109035
smiles: CCc1ccc(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
inchi:
InChI=1S/C16H11F13N2O/c1-2-8-3-5-9(6-4-8)7-30-31-10(32)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-7H,2H2,1H3,(H,31,32)


name: CP-671305
cas: 445295-04-5
chemspiderid: 8131188
dtxsid: DTXSID6047282
formula: C23H19F1N2O7
inchikey: CNIGFESSDPOCKS-UHFFFAOYSA-N
norman_susdat_id: NS00015620
pubchem_cid: 10161305
smiles: CC(C(=O)O)OC1=CC(=C(C=C1)CNC(=O)C2=C(N=CC=C2)OC3=CC4=C(C=C3)OCO4)F
inchi:
InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)


name: N'-(Benzenesulfonyl)-2,2,3,3,4,4,4-heptafluorobutanimidohydrazide
cas: 4454-57-3
dtxsid: DTXSID50896117
formula: C10H8F7N3O2S
inchikey: ZRHFULOSEUETLM-UHFFFAOYSA-N
norman_susdat_id: NS00110762
smiles: FC(F)(F)C(F)(F)C(F)(F)C(=N)NNS(=O)(=O)c1ccccc1
inchi:
InChI=1S/C10H8F7N3O2S/c11-8(12,9(13,14)10(15,16)17)7(18)19-20-23(21,22)6-4-2-1-3-5-6/h1-5,20H,(H2,18,19)


cas: 445409-27-8
norman_susdat_id: NS00076126
name:
Amides, coco, N,N-bis(hydroxyethyl), reaction products with coco monoglycerides and molybdenum oxide


name: Hexanediamine, N,N'-diphenyl- (9CI)
cas: 4456-80-8
chemspiderid: 19329
dtxsid: DTXSID70196222
formula: C18H20N2O2
inchikey: QZLPDBKEVWFQNF-UHFFFAOYSA-N
norman_susdat_id: NS00031437
pubchem_cid: 20523
smiles: O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1
inchi:
InChI=1S/C18H20N2O2/c21-17(19-15-9-3-1-4-10-15)13-7-8-14-18(22)20-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,19,21)(H,20,22)


name: 9-{5-O-[Hydroxy(phosphonooxy)phosphoryl]-2-O-phosphonopentofuranosyl}-9H-purin-6-amine
cas: 4457-01-6
dtxsid: DTXSID20963244
formula: C10H16N5O13P3
inchikey: YPTPYQSAVGGMFN-KQYNXXCUSA-N
norman_susdat_id: NS00070885
pubchem_cid: 165230
smiles: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
inchi:
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1


name: Homoeriodictyol
cas: 446-71-9
chebiid: CHEBI:74960
chemspiderid: 66296
dtxsid: DTXSID30196243
formula: C16H14O6
inchikey: FTODBIPDTXRIGS-ZDUSSCGKSA-N
norman_susdat_id: NS00031450
pubchem_cid: 73635
smiles: COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(O)cc2O
inchi:
InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1


name: Azathioprine
cas: 446-86-6
chebiid: CHEBI:2948
chemspiderid: 2178
dtxsid: DTXSID4020119
formula: C9H7N7O2S1
inchikey: LMEKQMALGUDUQG-UHFFFAOYSA-N
norman_susdat_id: NS00004945
pubchem_cid: 2265
smiles: Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O
inchi:
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)


name: Pelitrexol
cas: 446022-33-9
dtxsid: DTXSID50196245
formula: C20H25N5O6S
inchikey: QXOPTIPQEVJERB-JQWIXIFHSA-N
norman_susdat_id: NS00069931
smiles: Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2C1
inchi:
InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1


name: 1~5~,4~5~-Bis(tridecafluorohexyl)-1~2~,2~2~:2~5~,3~2~:3~5~,4~2~-quaterthiophene
cas: 446043-85-2
dtxsid: DTXSID10896198
formula: C28H8F26S4
inchikey: UBMTYFFPSPVBSP-UHFFFAOYSA-N
norman_susdat_id: NS00109398
inchi:
InChI=1S/C28H8F26S4/c29-17(30,19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)15-7-5-13(57-15)11-3-1-9(55-11)10-2-4-12(56-10)14-6-8-16(58-14)18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h1-8H

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(s1)-c1ccc(s1)-c1ccc(s1)-c1ccc(s1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Truxillic acid
cas: 4462-95-7
chemspiderid: 16736202
dtxsid: DTXSID20196252
formula: C18H16O4
inchikey: QWFRRFLKWRIKSZ-UHFFFAOYSA-N
norman_susdat_id: NS00031446
pubchem_cid: 78213
smiles: OC(=O)C1C(C(C1c1ccccc1)C(=O)O)c1ccccc1
inchi:
InChI=1S/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)16(18(21)22)14(15)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22)/t13-,14+,15-,16-


name: 1H-Isoindole-1,3(2H)-dione, 2-[(2R)-2-hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-
cas: 446292-07-5
chemspiderid: 11209575
formula: C21H21N3O5
inchikey: CKFVSMPWXAASIQ-UHFFFAOYSA-N
norman_susdat_id: NS00005243
pubchem_cid: 22174753
smiles: OC(CNc1ccc(cc1)N1CCOCC1=O)CN1C(=O)c2ccccc2C1=O
inchi:
InChI=1S/C21H21N3O5/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26/h1-8,16,22,25H,9-13H2


cas: 446292-08-6
chemspiderid: 9865044
dtxsid: DTXSID10470679
formula: C22H19N3O6
inchikey: KUQNYAUTIWQAKY-UHFFFAOYSA-N
norman_susdat_id: NS00001289
pubchem_cid: 11690317
smiles: O=C1O[C@@H](CN2C(=O)C3=CC=CC=C3C2=O)CN1C1=CC=C(C=C1)N1CCOCC1=O
name:
2-({(5S)-2-Oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)-1H-isoindole-1,3(2H)-dione

inchi:
InChI=1S/C22H19N3O6/c26-19-13-30-10-9-23(19)14-5-7-15(8-6-14)24-11-16(31-22(24)29)12-25-20(27)17-3-1-2-4-18(17)21(25)28/h1-8,16H,9-13H2/t16-/m1/s1


cas: 4463-44-9
formula: C25H28N2O7S2
inchikey: ACZRDWVARWLTRG-UHFFFAOYSA-M
norman_susdat_id: NS00047521
pubchem_cid: 428499
smiles: [H+].[Na+].O=S(=O)([O-])C=1C=C(C(=CC1O)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(NCC)C(=C3)C)S(=O)(=O)[O-]
name:
Sodium hydrogen 4-[[4-(ethylamino)-m-tolyl][4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl]-6-hydroxybenzene-1,3-disulphonate

inchi:
InChI=1/C25H28N2O7S2.Na.H2/c1-5-26-20-9-7-17(11-15(20)3)25(18-8-10-21(27-6-2)16(4)12-18)19-13-22(28)24(36(32,33)34)14-23(19)35(29,30)31;;/h7-14,26,28H,5-6H2,1-4H3,(H,29,30,31)(H,32,33,34);;1H/q;2*+1/p-2


cas: 4465-47-8
dtxsid: DTXSID90884073
formula: C63H30ClN5O9
inchikey: KROATVZYYAHFJX-UHFFFAOYSA-N
norman_susdat_id: NS00047541
pubchem_cid: 56841965
name:
N,N'-(14-chloro-5,6,7,12,13,17,22,23,25,28-decahydro-5,7,12,17,22,25,28-heptaoxonaphtho[2,3-c]bisnaphth[2',3':6,7]indolo[3,2-a:3',2'-i]acridine-1,18-diyl)bis(benzamide)

inchi:
InChI=1/C63H30ClN5O9/c64-49-40-30-21-23-34-44(59(74)32-17-9-19-37(41(32)57(34)72)66-62(77)26-11-3-1-4-12-26)50(30)65-39(40)25-36-52(49)69-54-46(61(36)76)43-31-22-24-35-45(51(31)68-53(43)47-48(54)56(71)29-16-8-7-15-28(29)55(47)70)60(75)33-18-10-20-38(42(33)58(35)73)67-63(78)27-13-5-2-6-14-27/h1-25,65,68H,(H,66,77)(H,67,78)(H,69,76)

smiles:
O=C(NC1=CC=CC=2C(=O)C=3C(=CC=C4C3NC5=CC=6C(=O)C7=C(NC6C(Cl)=C54)C=8C(=O)C=9C=CC=CC9C(=O)C8C=%10NC=%11C(=CC=C%12C(=O)C=%13C(=CC=CC%13C(=O)C%12%11)NC(=O)C=%14C=CC=CC%14)C%107)C(=O)C12)C=%15C=CC=CC%15


name: Jasmolin I
cas: 4466-14-2
chemspiderid: 4521837
dtxsid: DTXSID5042081
formula: C21H30O3
inchikey: NZKIRHFOLVYKFT-CMDGGOBGSA-N
norman_susdat_id: NS00008072
pubchem_cid: 5371268
smiles: CCC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C=C(C)C)C1(C)C
inchi:
InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+


name: (S)-2-amino-N-(4-methoxy-2-naphthyl)-4-methylvaleramide monohydrochloride
cas: 4467-68-9
dtxsid: DTXSID70196267
formula: C17H22N2O2
inchikey: NECOEODWTUWPBP-RSAXXLAASA-N
norman_susdat_id: NS00048217
pubchem_cid: 21149323
smiles: Cl.O=C(NC=1C=C(OC)C=2C=CC=CC2C1)C(N)CC(C)C
inchi:
InChI=1/C17H22N2O2.ClH/c1-11(2)8-15(18)17(20)19-13-9-12-6-4-5-7-14(12)16(10-13)21-3;/h4-7,9-11,15H,8,18H2,1-3H3,(H,19,20);1H


name: Phenazinium, 2-methyl-3-(methylamino)-5-phenyl-7-(phenylamino)-, chloride
cas: 4468-98-8
chemspiderid: 23351155
formula: C26H24N4
inchikey: ROBHSVHHKCCYGD-UHFFFAOYSA-N
norman_susdat_id: NS00031452
pubchem_cid: 15553279
smiles: [Cl-].CNC1=C(C)[CH+]c2nc3ccc(Nc4ccccc4)cc3n(c3ccccc3)c2=C1
inchi:
InChI=1S/C26H24N4/c1-18-15-24-26(17-23(18)27-2)30(21-11-7-4-8-12-21)25-16-20(13-14-22(25)29-24)28-19-9-5-3-6-10-19/h3-14,16-17,27-28H,15H2,1-2H3


name: Nylidrin
cas: 447-41-6
chebiid: CHEBI:91656
chemspiderid: 4407
dtxsid: DTXSID4023387
formula: C19H25N1O2
inchikey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
norman_susdat_id: NS00010342
pubchem_cid: 4567
smiles: CC(CCc1ccccc1)NC(C)C(c2ccc(cc2)O)O
inchi:
InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3


cas: 4470-72-8
formula: C30H38N10O12S2
inchikey: HYNVEGJIWYGFFL-CZEFNJPISA-L
norman_susdat_id: NS00048218
pubchem_cid: 6441294
name:
Disodium 4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate

inchi:
InChI=1/C30H38N10O12S2.2Na/c1-51-29-35-25(33-27(37-29)39(9-13-41)10-14-42)31-21-7-5-19(23(17-21)53(45,46)47)3-4-20-6-8-22(18-24(20)54(48,49)50)32-26-34-28(38-30(36-26)52-2)40(11-15-43)12-16-44;;/h3-8,17-18,41-44H,9-16H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,31,33,35,37)(H,32,34,36,38);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(=NC(=N3)N(CCO)CCO)OC)NC4=NC(=NC(=N4)N(CCO)CCO)OC


name: Hexaphenyldiplumbane
cas: 447-06-1
formula: C36H30Pb2
inchikey: SOLOHWWGJALNFO-UHFFFAOYSA-N
norman_susdat_id: NS00081815
smiles: c1ccc(cc1)[Pb](c2ccccc2)(c3ccccc3)[Pb](c4ccccc4)(c5ccccc5)c6ccccc6
inchi:
InChI=1/6C6H5.2Pb/c6*1-2-4-6-5-3-1;;/h6*1-5H;;/rC36H30Pb2/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32,33-23-11-3-12-24-33)38(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H


name: 10,15-dihydroxyanthra[2,1,9-mna]naphth[2,3-h]acridin-5(16H)-one disodium bis(sulphate)
cas: 4471-37-8
formula: C31H17NO9S2.2Na
inchikey: BXBQXPFZFLGRAQ-UHFFFAOYSA-L
norman_susdat_id: NS00083060
smiles: [Na]OS(=O)(=O)Oc1c2ccccc2c(OS(=O)(=O)O[Na])c3c4Nc5ccc6c7ccccc7C(=O)c8ccc(c4ccc13)c5c68
inchi:
InChI=1/C31H17NO9S2.2Na/c33-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(41-43(37,38)39)21-8-4-3-7-20(21)30(23)40-42(34,35)36;;/h1-14,32H,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2/rC31H15NNa2O9S2/c33-42-44(36,37)40-30-20-7-3-4-8-21(20)31(41-45(38,39)43-34)27-23(30)12-10-18-17-9-11-22-25-16(13-14-24(26(17)25)32-28(18)27)15-5-1-2-6-19(15)29(22)35/h1-14,32H


name: 9,10-Anthracenedione, 1,4-bis[(2-hydroxyethyl)amino]-
cas: 4471-41-4
chemspiderid: 19353
dtxsid: DTXSID1063487
formula: C18H18N2O4
inchikey: PAZPNGYXNBABCM-UHFFFAOYSA-N
norman_susdat_id: NS00021158
pubchem_cid: 20549
smiles: OCCNc1ccc(NCCO)c2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C18H18N2O4/c21-9-7-19-13-5-6-14(20-8-10-22)16-15(13)17(23)11-3-1-2-4-12(11)18(16)24/h1-6,19-22H,7-10H2


name: Acetamide, N-[8-[[5-(aminosulfonyl)-2-hydroxyphenyl]azo]-7-hydroxy-1-naphthalenyl]-
cas: 4472-49-5
chemspiderid: 7850292
dtxsid: DTXSID6063488
formula: C18H16N4O5S1
inchikey: NNBUGSPAWSEUQX-UHFFFAOYSA-N
norman_susdat_id: NS00031454
pubchem_cid: NA
smiles: CC(=O)Nc1cccc2ccc(O)c(N=Nc3c(O)ccc(c3)S(=O)(=O)N)c12
inchi:
InChI=1S/C18H16N4O5S/c1-10(23)20-13-4-2-3-11-5-7-16(25)18(17(11)13)22-21-14-9-12(28(19,26)27)6-8-15(14)24/h2-9,24-25H,1H3,(H,20,23)(H2,19,26,27)/b22-21+


name: C.I. Acid Blue 80
cas: 4474-24-2
chemspiderid: 19356
dtxsid: DTXSID2041705
formula: C32H30N2O8S2
inchikey: ZATHVTMEPLUQKK-UHFFFAOYSA-N
norman_susdat_id: NS00013524
pubchem_cid: 20552
inchi:
InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2

smiles:
[Na+].[Na+].Cc1cc(C)c(c(C)c1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S]([O-])(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S]([O-])(=O)=O


name: Octadecylmalonic acid
cas: 4475-04-1
dtxsid: DTXSID1063489
formula: C21H40O4
inchikey: WMUFHDYXFASDAE-UHFFFAOYSA-N
norman_susdat_id: NS00046517
pubchem_cid: NA
smiles: O=C(O)C(C(=O)O)CCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(22)23)21(24)25/h19H,2-18H2,1H3,(H,22,23)(H,24,25)


name: 4-anilinobenzenediazonium hydrogen sulphate
cas: 4477-28-5
formula: C12H10N3.HO4S
inchikey: FMRQRWPEQSPSDG-UHFFFAOYSA-L
norman_susdat_id: NS00082014
smiles: [O-]S(=O)(=O)[O-].N#[N+]c1ccc(Nc2ccccc2)cc1
inchi:
InChI=1/C12H10N3.H2O4S/c13-15-12-8-6-11(7-9-12)14-10-4-2-1-3-5-10;1-5(2,3)4/h1-9,14H;(H2,1,2,3,4)/q+1;/p-2


name: C.I. Solvent Red 26
cas: 4477-79-6
dtxsid: DTXSID5050395
formula: C25H22N4O
inchikey: NRBKWAQSLYBVSG-UHFFFAOYSA-N
norman_susdat_id: NS00046518
pubchem_cid: 62541
smiles: OC=1C=CC=2C=CC=CC2C1N=NC3=CC(=C(N=NC=4C=CC=CC4C)C=C3C)C
inchi:
InChI=1/C25H22N4O/c1-16-8-4-7-11-21(16)26-27-22-14-18(3)23(15-17(22)2)28-29-25-20-10-6-5-9-19(20)12-13-24(25)30/h4-15,30H,1-3H3


cas: 4478-76-6
dtxsid: DTXSID50884074
formula: C24H18N2O5S
inchikey: RNTNZRPCYDDMIA-UHFFFAOYSA-M
norman_susdat_id: NS00047029
pubchem_cid: 72579
smiles: [Na+].O=C1C=C2C=3C=CC=CC3C(=O)C=4C(=CC=C(C24)N1C)NC5=CC=C(C=C5S(=O)(=O)[O-])C
name:
Sodium 4-[(2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz[f,ij]isoquinolin-6-yl)amino]toluene-3-sulphonate

inchi:
InChI=1/C24H18N2O5S.Na/c1-13-7-8-17(20(11-13)32(29,30)31)25-18-9-10-19-22-16(12-21(27)26(19)2)14-5-3-4-6-15(14)24(28)23(18)22;/h3-12,25H,1-2H3,(H,29,30,31);/q;+1/p-1


name: CI 42520
cas: 4479-33-8
chemspiderid: 35766855
formula: C22H25N3
inchikey: YZUBRULGWRHPMP-UHFFFAOYSA-N
norman_susdat_id: NS00013506
pubchem_cid: 13182870
smiles: [Cl-].Cc1cc(ccc1N)[C+](c2ccc(N)c(C)c2)c3ccc(N)c(C)c3
inchi:
InChI=1S/C22H24N3.ClH/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18;/h4-12H,23-25H2,1-3H3;1H/q+1;/p-1


name: Pyrylium, 2,4,6-triphenyl-, tetrafluoroborate(1-)
cas: 448-61-3
chemspiderid: 8106246
dtxsid: DTXSID70196303
formula: C23H17O1
inchikey: VQYPWMWEJGDSTF-UHFFFAOYSA-N
norman_susdat_id: NS00031462
pubchem_cid: 9930615
smiles: F[B-](F)(F)F.c1ccc(cc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C23H17O/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20/h1-17H/q+1


name: 15,15'-didehydro-ß,ß-carotene
cas: 4481-69-0
formula: C40H54
inchikey: USOYOVIXFHOMRI-AYPYYXBOSA-N
norman_susdat_id: NS00046472
pubchem_cid: 21598333
smiles: C(#CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C
inchi:
InChI=1/C40H54/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h13-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3


cas: 448184-46-1
chemspiderid: 13395887
dtxsid: DTXSID60475917
formula: C21H28N6O4S1
inchikey: OKUKNGDVADFTHE-UHFFFAOYSA-N
norman_susdat_id: NS00015008
pubchem_cid: 12018718
smiles: CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCNCC1)C
name:
1-[[3-(1,4-Dihydro-5-methyl-4-oxo-7-propylimidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonyl]-piperazine

inchi:
InChI=1S/C21H28N6O4S/c1-4-6-18-23-14(3)19-21(28)24-20(25-27(18)19)16-13-15(7-8-17(16)31-5-2)32(29,30)26-11-9-22-10-12-26/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,24,25,28)


name: Vardenafil oxopiperazine
cas: 448184-58-5
chemspiderid: 52084922
formula: C21H26N6O5S1
inchikey: YADSUUGYWVEDTR-UHFFFAOYSA-N
norman_susdat_id: NS00015871
pubchem_cid: 12018721
smiles: CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCNC(=O)C4)OCC)C
inchi:
InChI=1S/C21H26N6O5S/c1-4-6-17-23-13(3)19-21(29)24-20(25-27(17)19)15-11-14(7-8-16(15)32-5-2)33(30,31)26-10-9-22-18(28)12-26/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,22,28)(H,24,25,29)


name: 1,3-Benzenediamine, 4,4'-[(4-methyl-1,3-phenylene)bis(azo)]bis[6-methyl-
cas: 4482-25-1
chemspiderid: 23073
dtxsid: DTXSID5063491
formula: C21H24N8
inchikey: SOJKLCSQJMPLCK-TUUFZWAFSA-N
norman_susdat_id: NS00013380
pubchem_cid: NA
smiles: Cc1ccc(cc1N=Nc2cc(C)c(N)cc2N)N=Nc3cc(C)c(N)cc3N
inchi:
InChI=1S/C21H24N8/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25/h4-10H,22-25H2,1-3H3


name: Benzenamine, 4,4',4''-methylidynetris[N,N-diethyl-3-methyl-
cas: 4482-70-6
chemspiderid: 70236
dtxsid: DTXSID0063492
formula: C34H49N3
inchikey: OKJSFKIUVDXFMS-UHFFFAOYSA-N
norman_susdat_id: NS00031460
pubchem_cid: 78234
smiles: CCN(CC)c1cc(C)c(cc1)C(c1c(C)cc(cc1)N(CC)CC)c1c(C)cc(cc1)N(CC)CC
inchi:
InChI=1S/C34H49N3/c1-10-35(11-2)28-16-19-31(25(7)22-28)34(32-20-17-29(23-26(32)8)36(12-3)13-4)33-21-18-30(24-27(33)9)37(14-5)15-6/h16-24,34H,10-15H2,1-9H3


name: pyrrolysine
cas: 448235-52-7
chebiid: CHEBI:58499
chemspiderid: 4574156
dtxsid: DTXSID70420110
formula: C12H21N3O3
inchikey: ZFOMKMMPBOQKMC-KXUCPTDWSA-N
norman_susdat_id: NS00006398
pubchem_cid: 5460671
smiles: C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O
inchi:
InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1


name: Trehalose 6-Phosphate
cas: 4484-88-2
chebiid: CHEBI:18283
dtxsid: DTXSID90274298
formula: C12H23O14P
inchikey: LABSPYBHMPDTEL-LIZSDCNHSA-N
norman_susdat_id: NS00069870
pubchem_cid: 122336
smiles: O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1


name: [4-[[4-(dimethylamino)phenyl]imino]cyclohexa-2,5-dien-1-ylidene]dimethylammonium chloride
cas: 4486-05-9
dtxsid: DTXSID60963288
formula: C16H20N3
inchikey: IVNALXNJOCZGMK-UHFFFAOYSA-M
norman_susdat_id: NS00047045
pubchem_cid: 73516
smiles: CN(C)c1ccc(cc1)N=C2C=CC(=[N+](C)C)C=C2.[Cl-]
inchi:
InChI=1/C16H20N3.ClH/c1-18(2)15-9-5-13(6-10-15)17-14-7-11-16(12-8-14)19(3)4;/h5-12H,1-4H3;1H/q+1;/p-1


name: 1-Amino-9,10-dihydro-4-(methylamino)-9,10-dioxoanthracene-2-carboxamide
cas: 4486-13-9
chemspiderid: 70612
dtxsid: DTXSID70196323
formula: C16H13N3O3
inchikey: VJMCKXPFVWESHW-UHFFFAOYSA-N
norman_susdat_id: NS00021159
pubchem_cid: 78237
smiles: CNc1cc(C(=O)N)c(N)c2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C16H13N3O3/c1-19-10-6-9(16(18)22)13(17)12-11(10)14(20)7-4-2-3-5-8(7)15(12)21/h2-6,19H,17H2,1H3,(H2,18,22)


name: Tris(2-phenoxyethyl) phosphite
cas: 4486-47-9
dtxsid: DTXSID90196325
formula: C24H27O6P
inchikey: PXFYTECEPODOQX-UHFFFAOYSA-N
norman_susdat_id: NS00045749
pubchem_cid: 78238
smiles: O(C=1C=CC=CC1)CCOP(OCCOC=2C=CC=CC2)OCCOC=3C=CC=CC3
inchi:
InChI=1/C24H27O6P/c1-4-10-22(11-5-1)25-16-19-28-31(29-20-17-26-23-12-6-2-7-13-23)30-21-18-27-24-14-8-3-9-15-24/h1-15H,16-21H2


name: (2-methoxy-1-naphthyl) [4-(p-methoxyphenyl)-2-pyrazolin-5-yl] ketone
cas: 4487-30-3
formula: C22H20N2O3
inchikey: IBXNPYQHXAZLFV-UHFFFAOYSA-N
norman_susdat_id: NS00047046
pubchem_cid: 78239
smiles: O=C(C1=C(OC)C=CC=2C=CC=CC21)C3NN=CC3C4=CC=C(OC)C=C4
inchi:
InChI=1/C22H20N2O3/c1-26-16-10-7-15(8-11-16)18-13-23-24-21(18)22(25)20-17-6-4-3-5-14(17)9-12-19(20)27-2/h3-13,18,21,24H,1-2H3


name: Tris(2-hydroxyethyl)ammonium tetradecyl sulphate
cas: 4492-78-8
formula: C14H30O4S.C6H15NO3
inchikey: BBECRFZLZMRJLF-UHFFFAOYSA-N
norman_susdat_id: NS00082022
smiles: CCCCCCCCCCCCCCOS(=O)(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C14H30O4S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;8-4-1-7(2-5-9)3-6-10/h2-14H2,1H3,(H,15,16,17);8-10H,1-6H2


name: Tris(2-hydroxyethyl)ammonium hexadecyl sulphate
cas: 4492-79-9
formula: C16H34O4S.C6H15NO3
inchikey: UUVOKWOMCSTLLR-UHFFFAOYSA-N
norman_susdat_id: NS00082381
smiles: CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C16H34O4S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;8-4-1-7(2-5-9)3-6-10/h2-16H2,1H3,(H,17,18,19);8-10H,1-6H2


name: Tris(2-hydroxyethyl)ammonium octadecyl sulphate
cas: 4492-80-2
formula: C18H38O4S.C6H15NO3
inchikey: DZQYCOCAFPQWBL-UHFFFAOYSA-N
norman_susdat_id: NS00082023
smiles: CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C18H38O4S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;8-4-1-7(2-5-9)3-6-10/h2-18H2,1H3,(H,19,20,21);8-10H,1-6H2


name: 2-Naphthalenamine, N-[4-(1,1,3,3-tetramethylbutyl)phenyl]-
cas: 4496-47-3
chemspiderid: 70247
dtxsid: DTXSID5063495
formula: C24H29N1
inchikey: FRMDQIFINGQFGQ-UHFFFAOYSA-N
norman_susdat_id: NS00031469
pubchem_cid: 78247
smiles: CC(C)(C)CC(C)(C)c1ccc(Nc2cc3c(cccc3)cc2)cc1
inchi:
InChI=1S/C24H29N/c1-23(2,3)17-24(4,5)20-11-14-21(15-12-20)25-22-13-10-18-8-6-7-9-19(18)16-22/h6-16,25H,17H2,1-5H3


name: Tetradecanophenone
cas: 4497-05-6
dtxsid: DTXSID0063496
formula: C20H32O
inchikey: LXUIUVLDNRQBQJ-UHFFFAOYSA-N
norman_susdat_id: NS00046538
pubchem_cid: 78248
smiles: O=C(C=1C=CC=CC1)CCCCCCCCCCCCC
inchi:
InChI=1/C20H32O/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3


name: Pd-503
cas: 449798-64-5
formula: C21H16N2O4S
inchikey: PLBINCOCFGQAJM-UHFFFAOYSA-N
norman_susdat_id: NS00071883
pubchem_cid: 9896504
smiles: O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1
inchi:
InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2


name: Dibenzepin
cas: 4498-32-2
chebiid: CHEBI:93394
chemspiderid: 9048
dtxsid: DTXSID7022916
formula: C18H21N3O1
inchikey: QPGGEKPRGVJKQB-UHFFFAOYSA-N
norman_susdat_id: NS00008457
pubchem_cid: 9419
smiles: CN(C)CCN1c2ccccc2N(C)c2ccccc2C1=O
inchi:
InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3


cas: 4499-01-8
chemspiderid: 70627
dtxsid: DTXSID5063497
formula: C23H14Cl2N6O8S2
inchikey: DHHMYWVFMSHEIP-UHFFFAOYSA-L
norman_susdat_id: NS00020310
pubchem_cid: NA
name:
2-Anthracenesulfonic acid, 1-amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, disodium salt

inchi:
InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31)

smiles:
[Na+].[Na+].Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cc(Nc3nc(Cl)nc(Cl)n3)c(cc2)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]


name: Choline theophyllinate
cas: 4499-40-5
dtxsid: DTXSID20894867
formula: C7H8N4O2
inchikey: SOELXOBIIIBLRJ-UHFFFAOYSA-M
norman_susdat_id: NS00046597
pubchem_cid: 656652
smiles: O=C1N(C([O-])=C2N=CN=C2N1C)C.OCC[N+](C)(C)C
inchi:
InChI=1/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3,12H,1-2H3;7H,4-5H2,1-3H3/q;+1/p-1


name: 1,1':4',1'':4'',1''':4''',1'''':4'''',1'''''-sexiphenyl
cas: 4499-83-6
dtxsid: DTXSID20196353
formula: C36H26
inchikey: ZEMDSNVUUOCIED-UHFFFAOYSA-N
norman_susdat_id: NS00046525
pubchem_cid: 78254
smiles: C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC(=CC3)C=4C=CC(=CC4)C=5C=CC(=CC5)C=6C=CC=CC6
inchi:
InChI=1/C36H26/c1-3-7-27(8-4-1)29-11-15-31(16-12-29)33-19-23-35(24-20-33)36-25-21-34(22-26-36)32-17-13-30(14-18-32)28-9-5-2-6-10-28/h1-26H


name: Lithium docosanoate
cas: 4499-91-6
formula: C22H44O2.Li
inchikey: SDIIFPDBZMCCLQ-UHFFFAOYSA-M
norman_susdat_id: NS00082420
smiles: [Li+].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/C22H44O2.Li/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);/q;+1/p-1


name: Calcium pentadecanoate
cas: 4499-92-7
formula: C15H30O2.1/2Ca
inchikey: ATCRCMRJRGWPKD-UHFFFAOYSA-L
norman_susdat_id: NS00081702
smiles: [Ca+2].CCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/2C15H30O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;/h2*2-14H2,1H3,(H,16,17);/q;;+2/p-2


name: Lithium pentadecanoate
cas: 4499-93-8
formula: C15H30O2.Li
inchi: InChI=1/5C10H20O2.5Li/c5*1-2-3-4-5-6-7-8-9-10(11)12;;;;;/h5*2-9H2,1H3,(H,11,12);;;;;/q;;;;;5*+1/p-5
inchikey: WNBUMVRFEKIMGD-UHFFFAOYSA-I
norman_susdat_id: NS00082095
smiles:
[Li+].[Li+].[Li+].[Li+].[Li+].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-]


name: Calcium heptadecanoate
cas: 4499-95-0
formula: C17H34O2.1/2Ca
inchikey: UJPOLGDCBGQHSF-UHFFFAOYSA-L
norman_susdat_id: NS00082096
smiles: [Ca+2].CCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/2C17H34O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;/h2*2-16H2,1H3,(H,18,19);/q;;+2/p-2


name: Lithium heptadecanoate
cas: 4499-96-1
formula: C17H34O2.Li
inchikey: LLPYCUAEPUHWLY-UHFFFAOYSA-G
norman_susdat_id: NS00082051
inchi:
InChI=1/7C10H20O2.7Li/c7*1-2-3-4-5-6-7-8-9-10(11)12;;;;;;;/h7*2-9H2,1H3,(H,11,12);;;;;;;/q;;;;;;;7*+1/p-7

smiles:
[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-]


name: 9-Octadecenoic acid (9Z)-, 2-hydroxyethyl ester
cas: 4500-01-0
chemspiderid: 4516574
dtxsid: DTXSID0063498
formula: C20H38O3
inchikey: MUHFRORXWCGZGE-KTKRTIGZSA-N
norman_susdat_id: NS00013716
pubchem_cid: 5364420
smiles: CCCCCCCCC=C/CCCCCCCC(=O)OCCO
inchi:
InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10,21H,2-8,11-19H2,1H3/b10-9-


name: Erythromycin phosphate
cas: 4501-00-2
formula: C37H67NO13.xH3O4P
inchikey: VUEMAFLGEMYXIH-YZPBMOCRSA-N
norman_susdat_id: NS00093446
inchi:
InChI=1/C37H67NO13.H3O4P/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;1-5(2,3)4/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;(H3,1,2,3,4)

smiles:
OP(O)(=O)O.CN(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)O)[C@@H]3O


name: 11-[3-(dimethylamino)propyl]-6,11-dihydrodibenz[b,e]oxepin-11-ol
cas: 4504-88-5
dtxsid: DTXSID70963330
formula: C19H23NO2
inchikey: ZEKLFUWSVQYTOO-UHFFFAOYSA-N
norman_susdat_id: NS00046527
pubchem_cid: 20593
smiles: OC1(C=2C=CC=CC2OCC=3C=CC=CC31)CCCN(C)C
inchi:
InChI=1/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3


name: 5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecyl prop-2-enoate
cas: 451456-30-7
dtxsid: DTXSID60895712
formula: C13H11F13O2
inchikey: UOJGGAYAADUVAH-UHFFFAOYSA-N
norman_susdat_id: NS00111070
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCOC(=O)C=C
inchi:
InChI=1S/C13H11F13O2/c1-2-7(27)28-6-4-3-5-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2H,1,3-6H2


name: Dimethylfasudil
cas: 451462-58-1
chebiid: CHEBI:88220
dtxsid: DTXSID20735620
formula: C16H21N3O2S
inchikey: AWDORCFLUJZUQS-ZDUSSCGKSA-N
norman_susdat_id: NS00068169
pubchem_cid: 448043
smiles: Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12
inchi:
InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1


name: Solabegron
cas: 451470-34-1
chebiid: CHEBI:141346
dtxsid: DTXSID50179932
formula: C23H23ClN2O3
inchikey: LLDXOPKUNJTIRF-QFIPXVFZSA-N
norman_susdat_id: NS00068636
pubchem_cid: 9887812
smiles: O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
inchi:
InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1


cas: 451471-51-5
formula: C26H20N2O4
inchikey: FLTYDFYSVZBKOB-UHFFFAOYSA-N
norman_susdat_id: NS00069282
pubchem_cid: 10224181
smiles: Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
name:
4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]methyl}benzoic acid

inchi:
InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)


name: AV-412
cas: 451493-31-5
dtxsid: DTXSID10196403
formula: C27H28ClFN6O
inchikey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
norman_susdat_id: NS00071666
pubchem_cid: 9806229
smiles: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
inchi:
InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32)


name: (S)-Benzyl (tetrahydro-2,5-dioxo-3-furyl)carbamate
cas: 4515-23-5
chemspiderid: 96561
dtxsid: DTXSID70196404
formula: C12H11N1O5
inchikey: OZPYEGOBGWQOSZ-VIFPVBQESA-N
norman_susdat_id: NS00031490
pubchem_cid: 11128682
smiles: O=C(NC1CC(=O)OC1=O)OCc1ccccc1
inchi:
InChI=1S/C12H11NO5/c14-10-6-9(11(15)18-10)13-12(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)/t9-/m0/s1


name: Octaethyl trisilicate
cas: 4521-94-2
dtxsid: DTXSID7063508
formula: C16H40O10Si3
inchikey: SCCMALBMEASKCM-UHFFFAOYSA-N
norman_susdat_id: NS00045575
pubchem_cid: 13760838
smiles: O(CC)[Si](OCC)(OCC)O[Si](OCC)(OCC)O[Si](OCC)(OCC)OCC
inchi:
InChI=1/C16H40O10Si3/c1-9-17-27(18-10-2,19-11-3)25-29(23-15-7,24-16-8)26-28(20-12-4,21-13-5)22-14-6/h9-16H2,1-8H3


name: Bms-043
cas: 452296-83-2
dtxsid: DTXSID501006367
formula: C22H22N4O5
inchikey: DBPMWRYLTBNCCE-UHFFFAOYSA-N
norman_susdat_id: NS00071850
pubchem_cid: 507806
smiles: COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
inchi:
InChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3


name: N-Acetylgalactosamine 4-sulfate
cas: 45233-43-0
chebiid: CHEBI:44391
chemspiderid: 393546
dtxsid: DTXSID90196441
formula: C8H15N1O9S1
inchikey: WHCJUIFHMJFEFZ-UIAUGNHASA-N
norman_susdat_id: NS00015231
pubchem_cid: 446101
smiles: CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O
inchi:
InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1


name: 1,1,3,3-tetrabutyldistannoxane
cas: 45234-42-2
formula: C16H36OSn2
inchikey: ZLXMDTDPTCRLKU-UHFFFAOYSA-N
norman_susdat_id: NS00057613
pubchem_cid: NA
smiles: O([Sn](CCCC)CCCC)[Sn](CCCC)CCCC
inchi:
InChI=1/4C4H9.O.2Sn/c4*1-3-4-2;;;/h4*1,3-4H2,2H3;;;/q;;;;;2*+1/rC16H36OSn2/c1-5-9-13-18(14-10-6-2)17-19(15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+2


name: Tetradecanamide, N-[3-(dimethylamino)propyl]-
cas: 45267-19-4
chemspiderid: 149291
dtxsid: DTXSID2068470
formula: C19H40N2O1
inchikey: IFYDWYVPVAMGRO-UHFFFAOYSA-N
norman_susdat_id: NS00013873
pubchem_cid: 170759
smiles: CCCCCCCCCCCCCC(=O)NCCCN(C)C
inchi:
InChI=1S/C19H40N2O/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22)20-17-15-18-21(2)3/h4-18H2,1-3H3,(H,20,22)


name: Tetradecyl hydrogen fumarate
cas: 45267-59-2
formula: C18H32O4
inchikey: DQHWXDMKGYBSRD-CCEZHUSRSA-N
norman_susdat_id: NS00057564
pubchem_cid: 6437415
smiles: O=C(O)C=CC(=O)OCCCCCCCCCCCCCC
inchi:
InChI=1/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(21)15-14-17(19)20/h14-15H,2-13,16H2,1H3,(H,19,20)


name: 9,12-octadecadienyl methacrylate
cas: 45280-69-1
formula: C22H38O2
inchikey: YFEDUIROCRGMGU-UHFFFAOYSA-N
norman_susdat_id: NS00057614
pubchem_cid: 3016445
smiles: O=C(OCCCCCCCCC=CCC=CCCCCC)C(=C)C
inchi:
InChI=1/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h8-9,11-12H,2,4-7,10,13-20H2,1,3H3


name: 1-carboxyethyl oleate
cas: 45290-16-2
formula: C21H38O4
inchikey: QFOLLQAEFFNUKU-KHPPLWFESA-N
norman_susdat_id: NS00058558
pubchem_cid: 6432896
smiles: O=C(OC(C(=O)O)C)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h10-11,19H,3-9,12-18H2,1-2H3,(H,23,24)


name: (Perfluoroheptyl)ethanoic acid
cas: 45291-33-6
dtxsid: DTXSID20625517
formula: C9H3F15O2
inchikey: WSEQBIVQCARAMW-UHFFFAOYSA-N
norman_susdat_id: NS00109540
smiles: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C9H3F15O2/c10-3(11,1-2(25)26)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H2,(H,25,26)


name: Bis((perfluorohexyl)ethyl) diazene-1,2-dicarboxylate
cas: 452912-11-7
dtxsid: DTXSID90893524
formula: C18H8F26N2O4
inchikey: FTWZHENHOZOCPQ-UHFFFAOYSA-N
norman_susdat_id: NS00112056
inchi:
InChI=1S/C18H8F26N2O4/c19-7(20,9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41)1-3-49-5(47)45-46-6(48)50-4-2-8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(42,43)44/h1-4H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)N=NC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: 2-Propenoic acid, 2-methyl-, eicosyl ester
cas: 45294-18-6
chemspiderid: 136590
dtxsid: DTXSID7028017
formula: C24H46O2
inchikey: CFBXDFZIDLWOSO-UHFFFAOYSA-N
norman_susdat_id: NS00002056
pubchem_cid: 155040
smiles: CCCCCCCCCCCCCCCCCCCCOC(=O)C(C)=C
inchi:
InChI=1S/C24H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(25)23(2)3/h2,4-22H2,1,3H3


name: Henicosyl acrylate
cas: 45294-21-1
chemspiderid: 2284392
dtxsid: DTXSID50196462
formula: C24H46O2
inchikey: OYHXRBXEKFHLIB-UHFFFAOYSA-N
norman_susdat_id: NS00031513
pubchem_cid: 3016446
smiles: CCCCCCCCCCCCCCCCCCCCCOC(=O)C=C
inchi:
InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24(25)4-2/h4H,2-3,5-23H2,1H3


name: 9-Octadecenoic acid (9Z)-, 2-(diethylamino)ethyl ester
cas: 45296-12-6
chemspiderid: 4945794
dtxsid: DTXSID2068472
formula: C24H47N1O2
inchikey: VWTYZZXUXJVLIO-UHFFFAOYSA-N
norman_susdat_id: NS00031514
pubchem_cid: 170760
smiles: CCCCCCCC/C=CCCCCCCCC(=O)OCCN(CC)CC
inchi:
InChI=1S/C24H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23-22-25(5-2)6-3/h13-14H,4-12,15-23H2,1-3H3/b14-13-


name: Henicosyl methacrylate
cas: 45296-31-9
chemspiderid: 2284393
dtxsid: DTXSID10196463
formula: C25H48O2
inchikey: BYFBMQIXUIFFAU-UHFFFAOYSA-N
norman_susdat_id: NS00031515
pubchem_cid: 3016447
smiles: CCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C
inchi:
InChI=1S/C25H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(26)24(2)3/h2,4-23H2,1,3H3


name: 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate
cas: 45298-00-8
formula: C26H48O2
inchikey: PSAAPHZQPIWZFX-HDXUUTQWSA-N
norman_susdat_id: NS00057615
pubchem_cid: 6441653
smiles: O=C(OCC(CC)CCCC)CCCCCCCC=CCC=CCCCCC
inchi:
InChI=1/C26H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h11-12,14-15,25H,4-10,13,16-24H2,1-3H3


name: Didecyl maleate
cas: 45298-06-4
formula: C24H44O4
inchikey: BVVRPLNLVUMGSL-VXPUYCOJSA-N
norman_susdat_id: NS00057156
pubchem_cid: 5354345
smiles: O=C(OCCCCCCCCCC)C=CC(=O)OCCCCCCCCCC
inchi:
InChI=1/C24H44O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h19-20H,3-18,21-22H2,1-2H3


name: Perfluorooctanesulfonate
cas: 45298-90-6
dtxsid: DTXSID80108992
inchikey: YFSUTJLHUFNCNZ-UHFFFAOYSA-M
norman_susdat_id: NS00073864
smiles: [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/C8HF17O3S/c9-1(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/h(H,26,27,28)/p-1


name: Enniatin A1
cas: 4530-21-6
chebiid: CHEBI:64652
chemspiderid: 28184660
dtxsid: DTXSID50891864
formula: C35H61N3O9
inchikey: OWUREPXBPJFMOK-CIRFPNLUSA-N
norman_susdat_id: NS00094903
pubchem_cid: 57339253
inchi:
InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1

smiles:
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C


name: 3,6,9,12-Tetraoxatetracosan-1-ol, dihydrogen phosphate
cas: 45300-87-6
chemspiderid: 149292
dtxsid: DTXSID7068473
formula: C20H43O8P1
inchikey: PSBRNAUTQGUEPB-UHFFFAOYSA-N
norman_susdat_id: NS00021161
pubchem_cid: 170762
smiles: CCCCCCCCCCCCOCCOCCOCCOCCOP(=O)(O)O
inchi:
InChI=1S/C20H43O8P/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-14-25-15-16-26-17-18-27-19-20-28-29(21,22)23/h2-20H2,1H3,(H2,21,22,23)


name: Docosyl hydrogen fumarate
cas: 45302-46-3
formula: C26H48O4
inchikey: RMLKCUDDJZHVOL-GHVJWSGMSA-N
norman_susdat_id: NS00057616
pubchem_cid: 6452026
smiles: O=C(O)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C26H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-30-26(29)23-22-25(27)28/h22-23H,2-21,24H2,1H3,(H,27,28)


name: Tetracosyl methacrylate
cas: 45302-49-6
chemspiderid: 2284394
dtxsid: DTXSID90196466
formula: C28H54O2
inchikey: XGCXMZWJYZLXQE-UHFFFAOYSA-N
norman_susdat_id: NS00031517
pubchem_cid: 3016448
smiles: CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C
inchi:
InChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-28(29)27(2)3/h2,4-26H2,1,3H3


name: 1-[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl]-1,1-dimethylhydrazinium chloride
cas: 4531-45-7
formula: C18H25ClN6O2
inchikey: YEECVOLPHCRYOJ-UHFFFAOYSA-M
norman_susdat_id: NS00045578
pubchem_cid: 78289
smiles: [Cl-].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CC[N+](N)(C)C)C(Cl)=C1
inchi:
InChI=1/C18H24ClN6O2.ClH/c1-4-23(11-12-25(2,3)20)15-7-5-14(6-8-15)21-22-18-10-9-16(24(26)27)13-17(18)19;/h5-10,13H,4,11-12,20H2,1-3H3;1H/q+1;/p-1


cas: 4531-49-1
chemspiderid: 82656
dtxsid: DTXSID60863411
formula: C34H30Cl2N6O6
inchikey: VTGOEJALMFECDQ-UHFFFAOYSA-N
norman_susdat_id: NS00009557
pubchem_cid: 91539
smiles: COc1ccccc1NC(=O)C(N=Nc1ccc(cc1Cl)-c1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2OC)c(Cl)c1)C(C)=O
name:
Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(2,1-diazenediyl)]bis[N-(2-methoxyphenyl)-3-oxo-

inchi:
InChI=1S/C34H30Cl2N6O6/c1-19(43)31(33(45)37-27-9-5-7-11-29(27)47-3)41-39-25-15-13-21(17-23(25)35)22-14-16-26(24(36)18-22)40-42-32(20(2)44)34(46)38-28-10-6-8-12-30(28)48-4/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)


name: Palmitylstearylamine
cas: 45310-14-3
chemspiderid: 149293
dtxsid: DTXSID40196471
formula: C34H71N1
inchikey: YPMXMXFOJOBIKQ-UHFFFAOYSA-N
norman_susdat_id: NS00022202
pubchem_cid: 170763
smiles: CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C34H71N/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3


name: Methyldioctadecyl(3-sulphopropyl)ammonium hydroxide
cas: 45319-57-1
dtxsid: DTXSID00196472
formula: C40H84NO3S
inchikey: AIGJXJOKJZSSLT-UHFFFAOYSA-N
norman_susdat_id: NS00058559
pubchem_cid: 3016449
smiles: [OH-].O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C40H83NO3S.H2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(3,39-36-40-45(42,43)44)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-40H2,1-3H3;1H2


name: Diammonium tetrahydrogen [nitrilotris(methylene)]trisphosphonate
cas: 4532-21-2
formula: C3H12NO9P3.2H3N
inchikey: UJWIANNBICCRFG-UHFFFAOYSA-J
norman_susdat_id: NS00081162
smiles: [NH4+].[NH4+].[O-]P(=O)([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]
inchi:
InChI=1/C3H12NO9P3.2H3N/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);2*1H3/p-4


name: 9-Octadecenamide, N,N'-[(methylimino)di-3,1-propanediyl]bis-, (9Z,9'Z)-
cas: 45320-65-8
chemspiderid: 149294
dtxsid: DTXSID2068474
formula: C43H83N3O2
inchikey: NGBCHNCGPJMVHI-UHFFFAOYSA-N
norman_susdat_id: NS00022203
pubchem_cid: 170764
smiles: CCCCCCCC/C=C/CCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCC/C=C/CCCCCCCC
inchi:
InChI=1S/C43H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42(47)44-38-34-40-46(3)41-35-39-45-43(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-41H2,1-3H3,(H,44,47)(H,45,48)/b20-18+,21-19+


name: Didocosyl fumarate
cas: 45322-31-4
formula: C48H92O4
inchikey: STDUJGRYOCDXBT-VGFSZAGXSA-N
norman_susdat_id: NS00058560
pubchem_cid: 6365474
smiles: O=C(OCCCCCCCCCCCCCCCCCCCCCC)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C48H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-51-47(49)43-44-48(50)52-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-42,45-46H2,1-2H3


name: Octadecanamide, N,N'-[carbonylbis[(2-hydroxyethyl)imino]-2,1-ethanediyl]bis-
cas: 45323-23-7
chemspiderid: 149295
dtxsid: DTXSID7068475
formula: C45H90N4O5
inchikey: JZXFFWLVPZYRKG-UHFFFAOYSA-N
norman_susdat_id: NS00031520
pubchem_cid: 170765
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCN(CCO)C(=O)N(CCO)CCNC(=O)CCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C45H90N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)46-35-37-48(39-41-50)45(54)49(40-42-51)38-36-47-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-42H2,1-2H3,(H,46,52)(H,47,53)


name: ((2-((2-Hydroxyethyl)(2-((1-oxooctadecyl)oxy)ethyl)amino)ethyl)imino)diethane-1,2-diyl distearate
cas: 45325-73-3
chemspiderid: 147058
dtxsid: DTXSID00196477
formula: C64H126N2O7
inchikey: ZBVDHDQYDKHVEN-UHFFFAOYSA-N
norman_susdat_id: NS00031521
pubchem_cid: 168118
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C64H126N2O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-62(68)71-59-55-65(54-58-67)52-53-66(56-60-72-63(69)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-61-73-64(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h67H,4-61H2,1-3H3


name: 2-(Hydroxymethyl)-2-(((1-oxodocosyl)oxy)methyl)propane-1,3-diyl didocosanoate
cas: 45326-01-0
chemspiderid: 4954473
dtxsid: DTXSID60196478
formula: C71H138O7
inchikey: VKOJUMXWQCTCFG-UHFFFAOYSA-N
norman_susdat_id: NS00031522
pubchem_cid: 6452029
smiles: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C71H138O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-68(73)76-65-71(64-72,66-77-69(74)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-78-70(75)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h72H,4-67H2,1-3H3


name: 6a-fluoro-11ß,21-dihydroxy-16a,17-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione 21-acetate
cas: 4533-89-5
dtxsid: DTXSID40963367
formula: C26H33FO7
inchikey: WEGNFRKBIKYVLC-UHFFFAOYSA-N
norman_susdat_id: NS00046109
pubchem_cid: 3433542
smiles: O=C1C=CC2(C(=C1)C(F)CC3C4CC5OC(OC5(C(=O)COC(=O)C)C4(C)CC(O)C32)(C)C)C
inchi:
InChI=1/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3


name: BENZENE, (1-BUTYLNONYL)-
cas: 4534-50-3
dtxsid: DTXSID90875204
formula: C19H32
inchikey: MZTIRLOLMGVVEK-UHFFFAOYSA-N
norman_susdat_id: NS00095864
smiles: CCCCCCCCC(CCCC)C1=CC=CC=C1
inchi:
InChI=1/C19H32/c1-3-5-7-8-9-11-15-18(14-6-4-2)19-16-12-10-13-17-19/h10,12-13,16-18H,3-9,11,14-15H2,1-2H3


name: BENZENE, (1-PROPYLDECYL)-
cas: 4534-51-4
dtxsid: DTXSID70875202
formula: C19H32
inchikey: RZGVZPAWCGDMCK-UHFFFAOYSA-N
norman_susdat_id: NS00095919
smiles: CCCCCCCCCC(CCC)C1=CC=CC=C1
inchi:
InChI=1/C19H32/c1-3-5-6-7-8-9-11-15-18(14-4-2)19-16-12-10-13-17-19/h10,12-13,16-18H,3-9,11,14-15H2,1-2H3


name: BENZENE, (1-ETHYLUNDECYL)-
cas: 4534-52-5
dtxsid: DTXSID10875201
formula: C19H32
inchikey: VZZMNLVGDGMQQV-UHFFFAOYSA-N
norman_susdat_id: NS00095917
smiles: CCCCCCCCCCC(CC)C1=CC=CC=C1
inchi:
InChI=1/C19H32/c1-3-5-6-7-8-9-10-12-15-18(4-2)19-16-13-11-14-17-19/h11,13-14,16-18H,3-10,12,15H2,1-2H3


name: Sodium 3-[2-(2-heptadecyl-4,5-dihydro-1H-imidazol-1-yl)ethoxy]propionate
cas: 4534-82-1
dtxsid: DTXSID90196486
formula: C25H48N2O3
inchikey: TWUNGNNWCNQNRX-UHFFFAOYSA-M
norman_susdat_id: NS00046110
pubchem_cid: 121671
smiles: [Na+].O=C([O-])CCOCCN1C(=NCC1)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C25H48N2O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-20-27(24)21-23-30-22-18-25(28)29;/h2-23H2,1H3,(H,28,29);/q;+1/p-1


name: Motesanib
cas: 453562-69-1
chebiid: CHEBI:51098
dtxsid: DTXSID10196488
formula: C22H23N5O
inchikey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
norman_susdat_id: NS00071589
pubchem_cid: 11667893
smiles: CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
inchi:
InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)


name: Hexadecanoic acid, tetradecyl ester
cas: 4536-26-9
chebiid: CHEBI:84064
chemspiderid: 70666
dtxsid: DTXSID6063511
formula: C30H60O2
inchikey: UULYVBBLIYLRCU-UHFFFAOYSA-N
norman_susdat_id: NS00021162
pubchem_cid: 78294
smiles: CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
inchi:
InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-29H2,1-2H3


name: 1,2-Dipalmitoylphosphatidylglycerol
cas: 4537-77-3
chebiid: CHEBI:60724
chemspiderid: 58653
formula: C38H75O10P1
inchikey: BIABMEZBCHDPBV-UHFFFAOYSA-N
norman_susdat_id: NS00014830
pubchem_cid: 65144
smiles: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC
inchi:
InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)


name: Ethanol, 2,2'-[[3-chloro-4-[(4-nitrophenyl)azo]phenyl]imino]bis-
cas: 4540-00-5
chemspiderid: 19460
dtxsid: DTXSID6063513
formula: C16H17Cl1N4O4
inchikey: ZVROYWXEJXXQGA-UHFFFAOYSA-N
norman_susdat_id: NS00021163
pubchem_cid: 20663
smiles: OCCN(CCO)c1cc(Cl)c(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]
inchi:
InChI=1S/C16H17ClN4O4/c17-15-11-14(20(7-9-22)8-10-23)5-6-16(15)19-18-12-1-3-13(4-2-12)21(24)25/h1-6,11,22-23H,7-10H2/b19-18+


name: N-(4-(Aminosulphonyl)phenyl)-3-oxobutyramide
cas: 4542-32-9
chemspiderid: 70669
dtxsid: DTXSID10196509
formula: C10H12N2O4S1
inchikey: FDZMNCCKUUOJEX-UHFFFAOYSA-N
norman_susdat_id: NS00031526
pubchem_cid: 78297
smiles: CC(=O)CC(=O)Nc1ccc(cc1)S(=O)(=O)N
inchi:
InChI=1S/C10H12N2O4S/c1-7(13)6-10(14)12-8-2-4-9(5-3-8)17(11,15)16/h2-5H,6H2,1H3,(H,12,14)(H2,11,15,16)


name: N,N-bis[(p-tolylsulphonyl)methyl]ethylamine
cas: 4542-70-5
formula: C18H23NO4S2
inchikey: QUVOXOIEHSGNAH-UHFFFAOYSA-N
norman_susdat_id: NS00049304
pubchem_cid: 78299
smiles: O=S(=O)(C1=CC=C(C=C1)C)CN(CC)CS(=O)(=O)C2=CC=C(C=C2)C
inchi:
InChI=1/C18H23NO4S2/c1-4-19(13-24(20,21)17-9-5-15(2)6-10-17)14-25(22,23)18-11-7-16(3)8-12-18/h5-12H,4,13-14H2,1-3H3


name: 9H-Carbazole, 1,3,6,8-tetranitro-
cas: 4543-33-3
chemspiderid: 65593
dtxsid: DTXSID1063516
formula: C12H5N5O8
inchikey: JUSWGNJYSBSOFM-UHFFFAOYSA-N
norman_susdat_id: NS00031529
pubchem_cid: 72755
smiles: [O-][N+](=O)c1cc(c2[nH]c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])c2c1)[N+](=O)[O-]
inchi:
InChI=1S/C12H5N5O8/c18-14(19)5-1-7-8-2-6(15(20)21)4-10(17(24)25)12(8)13-11(7)9(3-5)16(22)23/h1-4,13H


name: Tetraethyl [1,4-phenylenebis(methylene)]bisphosphonate
cas: 4546-04-7
formula: C16H28O6P2
inchikey: XTKQUBKFKSHRPS-UHFFFAOYSA-N
norman_susdat_id: NS00048663
pubchem_cid: 78303
smiles: O=P(OCC)(OCC)CC1=CC=C(C=C1)CP(=O)(OCC)OCC
inchi:
InChI=1/C16H28O6P2/c1-5-19-23(17,20-6-2)13-15-9-11-16(12-10-15)14-24(18,21-7-3)22-8-4/h9-12H,5-8,13-14H2,1-4H3


name: N-Benzoyl-2'-deoxyadenosine
cas: 4546-72-9
chemspiderid: 96772
dtxsid: DTXSID80196516
formula: C17H17N5O4
inchikey: PIXHJAPVPCVZSV-YNEHKIRRSA-N
norman_susdat_id: NS00031532
pubchem_cid: 107558
smiles: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1
inchi:
InChI=1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1


name: FD&C Red 4
cas: 4548-53-2
chemspiderid: 4866364
dtxsid: DTXSID2021234
formula: C18H16N2O7S2
inchikey: MGZQZHJVYAGIHE-HMMYKYKNSA-N
norman_susdat_id: NS00013472
pubchem_cid: 6264526
smiles: [Na+].[Na+].Cc1cc(C)c(cc1NN=C2C=C(c3ccccc3C2=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O
inchi:
InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21;;/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-15+;;


name: Maculosin
cas: 4549-02-4
chebiid: CHEBI:6631
dtxsid: DTXSID30196526
formula: C14H16N2O3
inchikey: LSGOTAXPWMCUCK-RYUDHWBXSA-N
norman_susdat_id: NS00068699
pubchem_cid: 119404
smiles: O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12
inchi:
InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1


name: Dodecylsuccinic acid
cas: 455-95-8
dtxsid: DTXSID30963396
formula: C16H30O4
inchikey: YLAXZGYLWOGCBF-UHFFFAOYSA-N
norman_susdat_id: NS00042996
pubchem_cid: 62822
smiles: O=C(O)CC(C(=O)O)CCCCCCCCCCCC
inchi:
InChI=1/C16H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18/h14H,2-13H2,1H3,(H,17,18)(H,19,20)


name: Benzenamine, 4,4'-[(3,4-dimethoxyphenyl)methylene]bis[N,N-diethyl-3-methyl-
cas: 4550-36-1
chemspiderid: 70683
dtxsid: DTXSID5063522
formula: C31H42N2O2
inchikey: GMCQSPGEAQSJAJ-UHFFFAOYSA-N
norman_susdat_id: NS00031542
pubchem_cid: 78311
smiles: CCN(CC)c1cc(C)c(cc1)C(c1cc(OC)c(OC)cc1)c1c(C)cc(cc1)N(CC)CC
inchi:
InChI=1S/C31H42N2O2/c1-9-32(10-2)25-14-16-27(22(5)19-25)31(24-13-18-29(34-7)30(21-24)35-8)28-17-15-26(20-23(28)6)33(11-3)12-4/h13-21,31H,9-12H2,1-8H3


name: Fenalamide
cas: 4551-59-1
chebiid: CHEBI:135421
formula: C19H30N2O3
inchikey: RMQKPRRJSKFBRU-UHFFFAOYSA-N
norman_susdat_id: NS00047948
pubchem_cid: 20683
smiles: O=C(OCC)C(C(=O)NCCN(CC)CC)(C=1C=CC=CC1)CC
inchi:
InChI=1/C19H30N2O3/c1-5-19(18(23)24-8-4,16-12-10-9-11-13-16)17(22)20-14-15-21(6-2)7-3/h9-13H,5-8,14-15H2,1-4H3,(H,20,22)


name: Chocolate Brown HT
cas: 4553-89-3
chemspiderid: 17215011
dtxsid: DTXSID9020324
formula: C27H20N4O9S2
inchikey: BIRIBMFCDVVRKL-DBHLKOEUSA-L
norman_susdat_id: NS00019988
pubchem_cid: NA
inchi:
InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40)/b30-22+,31-25+

smiles:
[Na+].[Na+].OCC1=C/C(=NNc2ccc(c3ccccc23)S(=O)(=O)[O-])/C(=O)/C(=N/Nc2ccc(c3ccccc23)S(=O)(=O)[O-])/C1=O


name: Cyclandelate
cas: 456-59-7
chebiid: CHEBI:3988
chemspiderid: 2790
dtxsid: DTXSID4022862
formula: C17H24O3
inchikey: WZHCOOQXZCIUNC-UHFFFAOYSA-N
norman_susdat_id: NS00004986
pubchem_cid: 2893
smiles: CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1
inchi:
InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3


name: Trihexadecyl citrate
cas: 4560-68-3
chemspiderid: 4954476
dtxsid: DTXSID80196571
formula: C54H104O7
inchikey: PFSILXVOQAJFIK-UHFFFAOYSA-N
norman_susdat_id: NS00014173
pubchem_cid: 6452032
smiles: CCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C54H104O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-59-51(55)49-54(58,53(57)61-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-52(56)60-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h58H,4-50H2,1-3H3


name: Gitoxin
cas: 4562-36-1
chebiid: CHEBI:28503
formula: C41H64O14
inchikey: LKRDZKPBAOKJBT-CNPIRKNPSA-N
norman_susdat_id: NS00049365
pubchem_cid: 91540
inchi:
InChI=1/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3

smiles:
O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C


name: Stearic acid, compound with 2,2',2''-nitrilotriethanol (1:1)
cas: 4568-28-9
formula: C18H36O2.C6H15NO3
inchikey: ZHALDANPYXAMJF-UHFFFAOYSA-N
norman_susdat_id: NS00082957
smiles: CCCCCCCCCCCCCCCCCC(=O)O.OCCN(CCO)CCO
inchi:
InChI=1/C18H36O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h2-17H2,1H3,(H,19,20);8-10H,1-6H2


name: 2-(1-Amino-9,10-bis(sulphooxy)-2-anthryl)anthra(2,3-d)oxazole-5,10-diyl bis(hydrogen sulphate)
cas: 4568-45-0
chemspiderid: 70694
dtxsid: DTXSID20196590
formula: C29H18N2O17S4
inchikey: QZXVIVPPIIRMCP-UHFFFAOYSA-N
norman_susdat_id: NS00031552
pubchem_cid: 78322
inchi:
InChI=1S/C29H18N2O17S4/c30-24-18(10-9-17-23(24)28(48-52(41,42)43)16-8-4-3-7-15(16)25(17)45-49(32,33)34)29-31-21-11-19-20(12-22(21)44-29)27(47-51(38,39)40)14-6-2-1-5-13(14)26(19)46-50(35,36)37/h1-12H,30H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)

smiles:
Nc1c(ccc2c(OS(=O)(=O)O)c3ccccc3c(OS(=O)(=O)O)c12)c1nc2c(o1)cc1c(OS(=O)(=O)O)c3ccccc3c(OS(=O)(=O)O)c1c2


name: 3-benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride
cas: 4568-71-2
dtxsid: DTXSID50963419
formula: C13H16NOS
inchikey: IWSVLBKHBJGMAA-UHFFFAOYSA-M
norman_susdat_id: NS00049367
pubchem_cid: 2833352
smiles: [Cl-].OCCC=1SC=[N+](C1C)CC=2C=CC=CC2
inchi:
InChI=1/C13H16NOS.ClH/c1-11-13(7-8-15)16-10-14(11)9-12-5-3-2-4-6-12;/h2-6,10,15H,7-9H2,1H3;1H/q+1;/p-1


name: 2-(N-(2,4-Dimethylphenyl)carbamoyl)-3-naphthyl acetate
cas: 4569-00-0
chemspiderid: 70696
dtxsid: DTXSID20196595
formula: C21H19N1O3
inchikey: FMPROMIJBCXFNJ-UHFFFAOYSA-N
norman_susdat_id: NS00031554
pubchem_cid: 78324
smiles: CC(=O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccc(C)cc1C
inchi:
InChI=1S/C21H19NO3/c1-13-8-9-19(14(2)10-13)22-21(24)18-11-16-6-4-5-7-17(16)12-20(18)25-15(3)23/h4-12H,1-3H3,(H,22,24)


name: 3-amino-7-[(2-hydroxy-1-naphthyl)azo]-2,8-dimethyl-5-phenylphenazinium chloride
cas: 4569-88-4
dtxsid: DTXSID40963423
formula: C30H24N5O
inchikey: SCMDRBZEIUMBBQ-UHFFFAOYSA-N
norman_susdat_id: NS00048017
pubchem_cid: NA
smiles: [Cl-].OC=1C=CC=2C=CC=CC2C1N=NC3=CC4=C(N=C5C=C(C(N)=CC5=[N+]4C=6C=CC=CC6)C)C=C3C
inchi:
InChI=1/C30H23N5O.ClH/c1-18-14-25-27(16-23(18)31)35(21-9-4-3-5-10-21)28-17-24(19(2)15-26(28)32-25)33-34-30-22-11-7-6-8-20(22)12-13-29(30)36;/h3-17H,1-2H3,(H2,31,33,36);1H


name: Neoarsphenamine
cas: 457-60-3
formula: C13H14As2N2O4S.Na
inchikey: BGYSJUFVJUJSOL-UHFFFAOYSA-M
norman_susdat_id: NS00080143
smiles: [Na+].Oc1ccc(cc1NCS([O-])=O)[As]=[As]c2ccc(O)c(N)c2
inchi:
InChI=1/C13H14As2N2O4S.Na/c16-10-5-8(1-3-12(10)18)14-15-9-2-4-13(19)11(6-9)17-7-22(20)21;/h1-6,17-19H,7,16H2,(H,20,21);/q;+1/p-1


name: Ganstigmine
cas: 457075-21-7
dtxsid: DTXSID30196607
formula: C22H27N3O3
inchikey: ZOBDWFRKFSPCRB-UNMCSNQZSA-N
norman_susdat_id: NS00069267
pubchem_cid: 9823294
smiles: CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C
inchi:
InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-/m0/s1


cas: 457081-03-7
chebiid: CHEBI:87103
dtxsid: DTXSID40420526
formula: C18H16FN3O
inchikey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
norman_susdat_id: NS00070794
pubchem_cid: 5494425
smiles: CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1
name:
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0²,?.0?,¹²]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

inchi:
InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)


name: 9ß,11ß-epoxy-6a-fluoro-17,21-dihydroxy-16a-methylpregna-1,4-diene-3,20-dione 21-acetate
cas: 4571-51-1
dtxsid: DTXSID10963430
formula: C24H29FO6
inchikey: ZSDUSKSIXJMQRS-JRNNXUHZSA-N
norman_susdat_id: NS00048018
pubchem_cid: 107560
smiles: O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)COC(=O)C)C4(C)CC5OC532)C
inchi:
InChI=1/C24H29FO6/c1-12-7-15-16-9-18(25)17-8-14(27)5-6-21(17,3)24(16)20(31-24)10-22(15,4)23(12,29)19(28)11-30-13(2)26/h5-6,8,12,15-16,18,20,29H,7,9-11H2,1-4H3


name: Atropine-N-oxide hydrochloride
cas: 4574-60-1
chemspiderid: 19955746
dtxsid: DTXSID5045384
formula: C17H23N1O4
inchikey: QTRBWTMEQQSFLO-CUNABDNDSA-N
norman_susdat_id: NS00031556
pubchem_cid: NA
smiles: [Cl-].C[N+]1([O-])[C@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c1ccccc1.[H+]
inchi:
InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-,18-/m1/s1


name: 2'',3,3',3'''-tetramethyl-1,1':4',1'':4'',1'''-quaterphenyl
cas: 4575-13-7
dtxsid: DTXSID90963433
formula: C28H26
inchikey: IVWXXNXSMQULGO-UHFFFAOYSA-N
norman_susdat_id: NS00048704
pubchem_cid: 78329
smiles: C1=CC(=CC(=C1)C)C2=CC=C(C3=CC=C(C=C3C)C4=CC=CC(=C4)C)C(=C2)C
inchi:
InChI=1/C28H26/c1-19-7-5-9-23(15-19)25-11-13-27(21(3)17-25)28-14-12-26(18-22(28)4)24-10-6-8-20(2)16-24/h5-18H,1-4H3


name: Methyl 9,10-didehydro-6-methylergoline-8ß-carboxylate
cas: 4579-64-0
dtxsid: DTXSID80963442
formula: C17H18N2O2
inchikey: RNHDWLRHUJZABX-IAQYHMDHSA-N
norman_susdat_id: NS00048038
pubchem_cid: 11414860
smiles: O=C(OC)C1C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1
inchi:
InChI=1/C17H18N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-6,8,11,15,18H,7,9H2,1-2H3


name: Curcumin
cas: 458-37-7
chebiid: CHEBI:3962
chemspiderid: 32932
dtxsid: DTXSID8031077
formula: C21H20O6
inchikey: VFLDPWHFBUODDF-FCXRPNKRSA-N
norman_susdat_id: NS00014804
pubchem_cid: 969516
smiles: COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
inchi:
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+


name: Endomide
cas: 4582-18-7
formula: C17H28N2O2
inchikey: BXAMVNHBXFXFSK-XGUBFFRZSA-N
norman_susdat_id: NS00048784
pubchem_cid: 20055317
smiles: O=C(N(CC)CC)C1C2C=CC(C2)C1C(=O)N(CC)CC
inchi:
InChI=1/C17H28N2O2/c1-5-18(6-2)16(20)14-12-9-10-13(11-12)15(14)17(21)19(7-3)8-4/h9-10,12-15H,5-8,11H2,1-4H3


name: N2-acetyl-L-asparagine, compound with L-arginine (1:1)
cas: 4584-43-4
formula: C6H14N4O2.C6H10N2O4
inchikey: XARGBTOLHDUTCP-RZVRUWJTSA-N
norman_susdat_id: NS00083616
smiles: CC(=O)N[C@@H](CC(=O)N)C(=O)O.N[C@@H](CCCNC(=N)N)C(=O)O
inchi:
InChI=1/C6H14N4O2.C6H10N2O4/c7-4(5(11)12)2-1-3-10-6(8)9;1-3(9)8-4(6(11)12)2-5(7)10/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)


name: Ilicic acid
cas: 4586-68-9
formula: C15H24O3
inchikey: FXKCXGBBUBCRPU-UHFFFAOYSA-N
norman_susdat_id: NS00097071
smiles: CC12CCCC(C1CC(CC2)C(=C)C(=O)O)(C)O
inchi:
InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)


name: N,N,N',N'-Tetrakis(methoxymethyl)-6-phenyl-1,3,5-triazine-2,4-diamine
cas: 4588-69-6
chemspiderid: 70706
dtxsid: DTXSID20196636
formula: C17H25N5O4
inchikey: YURHRQDCAMOWFM-UHFFFAOYSA-N
norman_susdat_id: NS00031562
pubchem_cid: 78336
smiles: COCN(COC)c1nc(nc(n1)N(COC)COC)c1ccccc1
inchi:
InChI=1S/C17H25N5O4/c1-23-10-21(11-24-2)16-18-15(14-8-6-5-7-9-14)19-17(20-16)22(12-25-3)13-26-4/h5-9H,10-13H2,1-4H3


name: Calcium dinaphthyl di(hydrogen phosphate)
cas: 4588-86-7
formula: C10H9O4P.1/2Ca
inchikey: WGGGAHWRVWXHBG-UHFFFAOYSA-L
norman_susdat_id: NS00083271
smiles: OP(=O)(O[Ca]OP(=O)(O)Oc1cccc2ccccc12)Oc3cccc4ccccc34
inchi:
InChI=1/2C10H9O4P.Ca/c2*11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10;/h2*1-7H,(H2,11,12,13);/q;;+2/p-2/rC20H16CaO8P2/c22-30(23,26-19-13-5-9-15-7-1-3-11-17(15)19)28-21-29-31(24,25)27-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H,(H,22,23)(H,24,25)


name: 6ß-chloro-9ß,10a-pregn-4-ene-3,20-dione
cas: 4594-30-3
formula: C21H29ClO2
inchikey: ICTXWOSKTZKFBH-XHOBZQISSA-N
norman_susdat_id: NS00048773
pubchem_cid: 107563
smiles: O=C1C=C2C(Cl)CC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1
inchi:
InChI=1/C21H29ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19H,4-9,11H2,1-3H3


cas: 459415-06-6
dtxsid: DTXSID10882738
norman_susdat_id: NS00109261
name:
2-Propenoic acid, 2-methyl-, 2-methylpropyl ester, polymer with butyl 2-propenoate and 2,5-furandione, .gamma.-.omega.-perfluoro-C8-14-alkyl esters, tert-Bu benzenecarboperoxoate-initiated


name: 17-Hydroxyprogesterone heptanoate
cas: 4596-16-1
chemspiderid: 85099
dtxsid: DTXSID70196666
formula: C28H42O4
inchikey: NKJYZYWCGKSMSV-BDPSOKNUSA-N
norman_susdat_id: NS00031571
pubchem_cid: 94296
smiles: CCCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C
inchi:
InChI=1S/C28H42O4/c1-5-6-7-8-9-25(31)32-28(19(2)29)17-14-24-22-11-10-20-18-21(30)12-15-26(20,3)23(22)13-16-27(24,28)4/h18,22-24H,5-17H2,1-4H3/t22-,23+,24+,26+,27+,28?/m1/s1


name: 1,3-Bis(2,4-dinitrophenyl)-1,3-diethylurea
cas: 4596-98-9
chemspiderid: 70717
dtxsid: DTXSID90196668
formula: C17H16N6O9
inchikey: GZRUZYZDXWDVPQ-UHFFFAOYSA-N
norman_susdat_id: NS00031573
pubchem_cid: 78347
smiles: CCN(C(=O)N(CC)c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C17H16N6O9/c1-3-18(13-7-5-11(20(25)26)9-15(13)22(29)30)17(24)19(4-2)14-8-6-12(21(27)28)10-16(14)23(31)32/h5-10H,3-4H2,1-2H3


name: Obeticholic Acid
cas: 459789-99-2
chebiid: CHEBI:43602
dtxsid: DTXSID20196671
formula: C26H44O4
inchikey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
norman_susdat_id: NS00071049
pubchem_cid: 447715
inchi:
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1

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


name: Aluminium tris[(20ß)-3ß-hydroxy-11-oxoolean-12-en-29-oate]
cas: 4598-66-7
formula: C30H46O4.1/3Al
inchikey: JIQUHOXNCWKESF-ZBYDFYSSSA-K
norman_susdat_id: NS00093442
inchi:
InChI=1/3C30H46O4.Al/c3*1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6;/h3*16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34);/q;;;+3/p-3

smiles:
[Al+3].CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)[O-].CC6(C)[C@@H](O)CC[C@@]7(C)[C@H]6CC[C@]8(C)[C@@H]7C(=O)C=C9[C@@H]%10C[C@@](C)(CC[C@]%10(C)CC[C@@]89C)C(=O)[O-].CC%11(C)[C@@H](O)CC[C@@]%12(C)[C@H]%11CC[C@]%13(C)[C@@H]%12C(=O)C=C%14[C@@H]%15C[C@@](C)(CC[C@]%15(C)CC[C@@]%13%14C)C(=O)[O-]


name: Pregnenolone succinate
cas: 4598-67-8
chebiid: CHEBI:135355
chemspiderid: 19517
dtxsid: DTXSID40196673
formula: C25H36O5
inchikey: OZZAYJQNMKMUSD-DMISRAGPSA-N
norman_susdat_id: NS00031576
pubchem_cid: 10070529
smiles: CC(=O)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)CCC(=O)O
inchi:
InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21+,24+,25-/m1/s1


name: (5S)-5-({4-[(5-Chloropyridin-2-yl)oxy]piperidine-1-sulfonyl}methyl)-5-methylimidazolidine-2,4-dione
cas: 459814-90-5
dtxsid: DTXSID30647184
formula: C15H19ClN4O5S
inchikey: SFJFBTPHDHUUPU-OAHLLOKOSA-N
norman_susdat_id: NS00072858
pubchem_cid: 24751752
smiles: C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)NC(=O)NC1=O
inchi:
InChI=1S/C15H19ClN4O5S/c1-15(13(21)18-14(22)19-15)9-26(23,24)20-6-4-11(5-7-20)25-12-3-2-10(16)8-17-12/h2-3,8,11H,4-7,9H2,1H3,(H2,18,19,21,22)/t15-/m1/s1


name: Pexacerfont
cas: 459856-18-9
dtxsid: DTXSID60196675
formula: C18H24N6O
inchikey: LBWQSAZEYIZZCE-SNVBAGLBSA-N
norman_susdat_id: NS00072040
pubchem_cid: 9884366
smiles: CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
inchi:
InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1


name: Penimepicycline
cas: 4599-60-4
formula: C29H38N4O9.C16H18N2O5S
inchikey: MEGKRPMNPGTIIG-FPAXJKHWSA-N
norman_susdat_id: NS00093447
inchi:
InChI=1/C29H38N4O9.C16H18N2O5S/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34;1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40);3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)

smiles:
CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN4CCN(CCO)CC4)C(=O)c5c(O)cccc5[C@@]3(C)O.CC6(C)S[C@@H]7[C@H](NC(=O)COc8ccccc8)C(=O)N7[C@H]6C(=O)O


name: Farnesol
cas: 4602-84-0
chebiid: CHEBI:16619
chemspiderid: 392816
formula: C15H26O1
inchikey: CRDAMVZIKSXKFV-YFVJMOTDSA-N
norman_susdat_id: NS00007807
pubchem_cid: 445070
smiles: CC(C)=CCCC(C)=CCCC(C)=CCO
inchi:
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+


name: O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine
cas: 4604-41-5
chebiid: CHEBI:176514
dtxsid: DTXSID80196697
formula: C15H13I2NO4
inchikey: CPCJBZABTUOGNM-LBPRGKRZSA-N
norman_susdat_id: NS00048087
pubchem_cid: NA
smiles: O=C(O)C(N)CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1
inchi:
InChI=1/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)


cas: 4605-91-8
dtxsid: DTXSID50963494
formula: C21H10Cl12
inchikey: IBGAOSYQYASNKV-UHFFFAOYSA-N
norman_susdat_id: NS00049444
pubchem_cid: 2724004
smiles: ClC1=C(Cl)C2(Cl)C3C(C4=CC=C(C=C4C5C3C6(Cl)C(Cl)=C(Cl)C5(Cl)C6(Cl)Cl)C)C1(Cl)C2(Cl)Cl
name:
1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-10-methyl-1,4:5,8-dimethanotriphenylene

inchi:
InChI=1/C21H10Cl12/c1-5-2-3-6-7(4-5)9-11(19(29)15(25)13(23)17(9,27)21(19,32)33)10-8(6)16(26)12(22)14(24)18(10,28)20(16,30)31/h2-4,8-11H,1H3


cas: 460744-98-3
dtxsid: DTXSID10895545
formula: C22H10F34I2
inchikey: SELAZSIAMBJAMF-UHFFFAOYSA-N
norman_susdat_id: NS00109350
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Tetratriacontafluoro-10,13-diiododocosane

inchi:
InChI=1/C22H10F34I2/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)3-5(57)1-2-6(58)4-8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56/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)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)F


name: 3-(dimethylamino)-7-[[4-(dimethylamino)phenyl]azo]-5-phenylphenazinium chloride
cas: 4608-12-2
dtxsid: DTXSID90963498
formula: C28H27N6
inchikey: LJJCIHDBUFNTMG-UHFFFAOYSA-M
norman_susdat_id: NS00048775
pubchem_cid: 78352
smiles: [Cl-].N(=NC=1C=CC=2N=C3C=CC(=CC3=[N+](C=4C=CC=CC4)C2C1)N(C)C)C5=CC=C(C=C5)N(C)C
inchi:
InChI=1/C28H27N6.ClH/c1-32(2)22-13-10-20(11-14-22)30-31-21-12-16-25-27(18-21)34(23-8-6-5-7-9-23)28-19-24(33(3)4)15-17-26(28)29-25;/h5-19H,1-4H3;1H/q+1;/p-1


name: 2-[(3-ethyl-3H-benzothiazol-2-ylidene)methyl]-1-methylquinolinium iodide
cas: 4609-41-0
dtxsid: DTXSID50963499
formula: C20H19N2S
inchikey: JWPUZUFARDVWGW-UHFFFAOYSA-M
norman_susdat_id: NS00048841
pubchem_cid: NA
smiles: [I-].S1C=2C=CC=CC2N(C1=CC=3C=CC=4C=CC=CC4[N+]3C)CC
inchi:
InChI=1/C20H19N2S.HI/c1-3-22-18-10-6-7-11-19(18)23-20(22)14-16-13-12-15-8-4-5-9-17(15)21(16)2;/h4-14H,3H2,1-2H3;1H/q+1;/p-1


name: Aplaviroc
cas: 461023-63-2
chemspiderid: 2272720
formula: C33H43N3O6
inchikey: GWNOTCOIYUNTQP-FQLXRVMXSA-N
norman_susdat_id: NS00015654
pubchem_cid: 3001322
smiles: CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)C(C5CCCCC5)O
inchi:
InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1


cas: 461432-25-7
chemspiderid: 8591216
dtxsid: DTXSID50439487
formula: C29H33Cl1O10
inchikey: DKOQYKRDCDCNOR-UHFFFAOYSA-N
norman_susdat_id: NS00005058
pubchem_cid: 23560503
smiles: CCOc1ccc(Cc2cc(ccc2Cl)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
name:
(2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

inchi:
InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3


name: dapagliflozin
cas: 461432-26-8
chemspiderid: 19165742
formula: C21H25Cl1O6
inchikey: JVHXJTBJCFBINQ-UHFFFAOYSA-N
norman_susdat_id: NS00009242
pubchem_cid: 23560495
smiles: CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(O)C(O)C2O)cc1
inchi:
InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3


name: Sodium hexadec-1-ene-1-sulphonate
cas: 4615-13-8
dtxsid: DTXSID4063535
formula: C10H20O3S
inchikey: YXMDDDBVOVKOPP-UHFFFAOYSA-H
norman_susdat_id: NS00049445
pubchem_cid: 3084854
inchi:
InChI=1/6C10H20O3S.6Na/c6*1-2-3-4-5-6-7-8-9-10-14(11,12)13;;;;;;/h6*9-10H,2-8H2,1H3,(H,11,12,13);;;;;;/q;;;;;;6*+1/p-6

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=CCCCCCCCC.O=S(=O)([O-])C=CCCCCCCCC.O=S(=O)([O-])C=CCCCCCCCC.O=S(=O)([O-])C=CCCCCCCCC.O=S(=O)([O-])C=CCCCCCCCC.O=S(=O)([O-])C=CCCCCCCCC


name: Zinc octadecyl phosphate
cas: 4615-31-0
formula: C18H39O4P.Zn
inchikey: PORPEXMDRRVVNF-UHFFFAOYSA-L
norman_susdat_id: NS00083012
smiles: [Zn+2].CCCCCCCCCCCCCCCCCCOP(=O)([O-])[O-]
inchi:
InChI=1/C18H39O4P.Zn/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,(H2,19,20,21);/q;+2/p-2


name: Chaparrine
cas: 4616-50-6
chebiid: CHEBI:3577
chemspiderid: 441791
formula: C20H28O7
inchikey: SYRCAVSNPCUQCQ-ZKNGBWAJSA-N
norman_susdat_id: NS00093825
pubchem_cid: 390383
smiles:
C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O)C)C)O


name: DDMAT
cas: 461642-78-4
chemspiderid: 9648824
dtxsid: DTXSID50467083
formula: C17H32O2S3
inchikey: DZFGVGDQHQHOKZ-UHFFFAOYSA-N
norman_susdat_id: NS00015582
pubchem_cid: 11473994
smiles: CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)O
inchi:
InChI=1S/C17H32O2S3/c1-4-5-6-7-8-9-10-11-12-13-14-21-16(20)22-17(2,3)15(18)19/h4-14H2,1-3H3,(H,18,19)


name: Lactulose
cas: 4618-18-2
chemspiderid: 3737
dtxsid: DTXSID5045833
formula: C12H22O11
inchikey: JCQLYHFGKNRPGE-UHFFFAOYSA-N
norman_susdat_id: NS00007402
pubchem_cid: 3872
smiles: OCC1OC(O)(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
inchi:
InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2


name: 3-amino-7-[[4-(dimethylamino)phenyl]azo]-5-phenylphenazinium chloride
cas: 4618-88-6
formula: C26H23N6
inchikey: VZCCTDLWCKUBGD-UHFFFAOYSA-N
norman_susdat_id: NS00047318
pubchem_cid: 119050
smiles: [Cl-].N(=NC=1C=CC=2N=C3C=CC(N)=CC3=[N+](C=4C=CC=CC4)C2C1)C5=CC=C(C=C5)N(C)C
inchi:
InChI=1/C26H22N6.ClH/c1-31(2)21-12-9-19(10-13-21)29-30-20-11-15-24-26(17-20)32(22-6-4-3-5-7-22)25-16-18(27)8-14-23(25)28-24;/h3-17,27H,1-2H3;1H


name: (R*,R*)-(±)-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide
cas: 4618-99-9
formula: C11H14N2O5
inchikey: PIVQDUYOEIAFDM-UHFFFAOYSA-N
norman_susdat_id: NS00047288
pubchem_cid: 4335
smiles: O=C(NC(CO)C(O)C1=CC=C(C=C1)N(=O)=O)C
inchi:
InChI=1/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)


cas: 4627-26-3
chemspiderid: 21172073
dtxsid: DTXSID9063538
formula: C54H48Cl2N8O14S2
inchikey: YOLKTTLSAVGHGI-UHFFFAOYSA-N
norman_susdat_id: NS00031594
pubchem_cid: NA
name:
2-Naphthalenecarboxamide, 4,4'-[1,2-ethanediylbis[iminosulfonyl(6-methoxy-3,1-phenylene)azo]]bis[N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-

inchi:
InChI=1S/C54H48Cl2N8O14S2/c1-73-43-17-15-31(23-41(43)61-63-49-33-13-9-7-11-29(33)21-35(51(49)65)53(67)59-39-25-37(55)45(75-3)27-47(39)77-5)79(69,70)57-19-20-58-80(71,72)32-16-18-44(74-2)42(24-32)62-64-50-34-14-10-8-12-30(34)22-36(52(50)66)54(68)60-40-26-38(56)46(76-4)28-48(40)78-6/h7-18,21-28,57-58,65-66H,19-20H2,1-6H3,(H,59,67)(H,60,68)/b63-61+,64-62+

smiles:
COc1cc(OC)c(Cl)cc1NC(=O)c1c(O)c(N=Nc2c(OC)ccc(c2)S(=O)(=O)NCCNS(=O)(=O)c2cc(N=Nc3c4ccccc4cc(C(=O)Nc4cc(Cl)c(OC)cc4OC)c3O)c(OC)cc2)c2ccccc2c1


name: Bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) diazene-1,2-dicarboxylate
cas: 462996-01-6
chemspiderid: 10156201
dtxsid: DTXSID70747930
formula: C20H12F26N2O4
inchikey: DYPPJKHPJMGHKW-UHFFFAOYSA-N
norman_susdat_id: NS00019090
pubchem_cid: 71317463
inchi:
InChI=1S/C20H12F26N2O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-1-5-51-7(49)47-48-8(50)52-6-2-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-6H2/b48-47+

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC(=O)N=NC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl] diphenylphosphine
cas: 462996-04-9
dtxsid: DTXSID80465315
formula: C28H18F17P
inchikey: UPXCRVHPPXSSDG-UHFFFAOYSA-N
norman_susdat_id: NS00111588
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)CCC1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
inchi:
InChI=1S/C28H18F17P/c29-21(30,22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45)16-15-17-11-13-20(14-12-17)46(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2


name: Linolenic acid
cas: 463-40-1
chebiid: CHEBI:165492
chemspiderid: 4445949
dtxsid: DTXSID7025506
formula: C18H30O2
inchikey: DTOSIQBPPRVQHS-IUQGRGSQSA-N
norman_susdat_id: NS00012800
pubchem_cid: 5282822
smiles: CC/C=C/C/C=C/C/C=C/CCCCCCCC(O)=O
inchi:
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+


name: Prifinium bromide
cas: 4630-95-9
chebiid: CHEBI:32052
formula: C22H28N.Br
inchikey: UCGJZJXOPSNTGZ-UHFFFAOYSA-M
norman_susdat_id: NS00082916
smiles: [Br-].CC[N+]1(CC)CCC(=C(c2ccccc2)c3ccccc3)C1C
inchi:
InChI=1/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1


name: Sodium 1,4-diisohexyl sulphonatosuccinate
cas: 4632-96-6
formula: C16H30O7S.Na
inchikey: QIZXJUCBIXXCLG-UHFFFAOYSA-M
norman_susdat_id: NS00082917
smiles: CC(C)CCCOC(=O)CC(C(=O)OCCCC(C)C)S(=O)(=O)O[Na]
inchi:
InChI=1/C16H30O7S.Na/c1-12(2)7-5-9-22-15(17)11-14(24(19,20)21)16(18)23-10-6-8-13(3)4;/h12-14H,5-11H2,1-4H3,(H,19,20,21);/q;+1/p-1/rC16H29NaO7S/c1-12(2)7-5-9-22-15(18)11-14(25(20,21)24-17)16(19)23-10-6-8-13(3)4/h12-14H,5-11H2,1-4H3


name: Morfamquat dichloride
cas: 4636-83-3
chebiid: CHEBI:6996
dtxsid: DTXSID60963561
formula: C26H36N4O4
inchikey: LVPGGWVHPIAEMC-UHFFFAOYSA-L
norman_susdat_id: NS00047361
pubchem_cid: 107850
smiles: [Cl-].[Cl-].O=C(N1C(C)COCC1C)C[N+]2=CC=C(C=C2)C=3C=C[N+](=CC3)CC(=O)N4C(C)COCC4C
eea_notation: CAS_4636-83-3
inchi:
InChI=1/C26H36N4O4.2ClH/c1-19-15-33-16-20(2)29(19)25(31)13-27-9-5-23(6-10-27)24-7-11-28(12-8-24)14-26(32)30-21(3)17-34-18-22(30)4;;/h5-12,19-22H,13-18H2,1-4H3;2*1H/q+2;;/p-2


name: CP-744809
cas: 463976-07-0
dtxsid: DTXSID70196828
formula: C13H9ClN2O4S
inchikey: FXFPQPNUMWQRAO-UHFFFAOYSA-N
norman_susdat_id: NS00069655
pubchem_cid: 6420118
smiles: Cc1c(S(=O)(=O)c2ccc(=O)[nH]n2)oc2ccc(Cl)cc12
inchi:
InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)


name: 3-Deoxycaryoptinol
cas: 464-71-1
formula: C24H34O7
inchikey: CNIWQELMLPUFOS-OPVWAJEHSA-N
norman_susdat_id: NS00097410
smiles: C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3CC4C=COC4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C
inchi:
InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17?,18-,19+,20+,21?,22+,23+,24+/m1/s1


name: 1,2-Ethanediol, 1,1,2,2-tetraphenyl-
cas: 464-72-2
chemspiderid: 85502
dtxsid: DTXSID2060048
formula: C26H22O2
inchikey: MFEWNFVBWPABCX-UHFFFAOYSA-N
norman_susdat_id: NS00020650
pubchem_cid: 94766
smiles: OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C26H22O2/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,27-28H


name: 8a-(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)-2,3,8,8a-tetrahydro-3aH-furo[2,3-b]indol-3a-ol
cas: 464-85-7
dtxsid: DTXSID10878434
formula: C19H24N2O2
inchikey: ALNKTVLUDWIWIH-UHFFFAOYSA-N
norman_susdat_id: NS00043638
pubchem_cid: 157080
smiles: OC12C=3C=CC=CC3NC2(OCC1)C4N5CCC(C4)C(C=C)C5
inchi:
InChI=1/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2


name: ASIATIC ACID
cas: 464-92-6
chemspiderid: 261424
formula: C30H48O5
inchikey: JXSVIVRDWWRQRT-UHFFFAOYSA-N
norman_susdat_id: NS00013372
pubchem_cid: 296191
inchi:
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1

smiles:
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O


cas: 464178-90-3
dtxsid: DTXSID60882788
norman_susdat_id: NS00110980
name:
2-Propen-1-ol, reaction products with pentafluoroiodoethane-tetrafluoroethylene telomer, dehydroiodinated, reaction products with epichlorohydrin and triethylenetetramine


cas: 464178-94-7
dtxsid: DTXSID70882739
norman_susdat_id: NS00111324
name:
2-Propen-1-ol, compounds, reaction products with 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-iodohexane, dehydroiodinated, reaction products with epichlorohydrin-triethylenetetramine polymer


name: Estra-4,9,11-triene-3,17-dione
cas: 4642-95-9
chemspiderid: 141254
dtxsid: DTXSID80873491
formula: C18H20O2
inchikey: KBSXJBBFQODDTQ-RYRKJORJSA-N
norman_susdat_id: NS00018403
pubchem_cid: 160762
smiles: CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2=O
inchi:
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16H,2-7H2,1H3/t15-,16+,18+/m1/s1


name: Verrucarin J
cas: 4643-58-7
chemspiderid: 10210057
dtxsid: DTXSID10891820
formula: C27H32O8
inchikey: GXCGYHWSYNQVHU-KVLYUSEFSA-N
norman_susdat_id: NS00011691
pubchem_cid: 21590557
smiles: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCOC(=O)/C=C/C=CC(=O)O[C@H]4[C@]3(C5(CO5)[C@@H](C4)O2)C)C
inchi:
InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5-,18-13+/t19-,20-,21-,25-,26-,27?/m1/s1


name: Solvent Yellow 72
cas: 4645-07-2
chemspiderid: 21172076
dtxsid: DTXSID3044677
formula: C17H16N4O2
inchikey: UXNFQAZIRFBOKO-UHFFFAOYNA-N
norman_susdat_id: NS00020311
pubchem_cid: NA
smiles: COc1ccccc1N=NC1C(=NN(C1=O)c1ccccc1)C
inchi:
InChI=1S/C17H16N4O2/c1-12-16(19-18-14-10-6-7-11-15(14)23-2)17(22)21(20-12)13-8-4-3-5-9-13/h3-11,16H,1-2H3/b19-18+/t16-/m1/s1


name: Neritaloside
cas: 465-13-4
chemspiderid: 44566654
formula: C32H48O10
inchikey: UZQOZJNEDXAJEZ-VZJXLKLWSA-N
norman_susdat_id: NS00093821
pubchem_cid: 23339389
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(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O


name: (3a,5ß,12ß)-3,12,14-trihydroxycard-20(22)-enolide
cas: 465-14-5
chebiid: CHEBI:63497
formula: C23H34O5
inchikey: SHIBSTMRCDJXLN-DYQFMBOASA-N
norman_susdat_id: NS00080512
smiles: C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5
inchi:
InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3


name: 3ß,14,16ß-trihydroxy-5-ßcard-20(22)-enolide 16-acetate
cas: 465-15-6
dtxsid: DTXSID60963586
formula: C25H36O6
inchikey: IWCNCUVTGOMGKG-UHFFFAOYSA-N
norman_susdat_id: NS00043639
pubchem_cid: 288101
smiles: O=C1OCC(=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(O)CCC5(C)C4CCC23C
inchi:
InChI=1/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3


name: Oleandrin
cas: 465-16-7
chemspiderid: 173235
formula: C32H48O9
inchikey: JLPDBLFIVFSOCC-UHFFFAOYSA-N
norman_susdat_id: NS00004981
pubchem_cid: 200145
smiles: COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C(CC43O)OC(C)=O)C3=CC(=O)OC3)C2)OC(C)C1O
inchi:
InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3


name: 1-[1-(p-tolyl)ethyl] hydrogen camphorate
cas: 465-27-0
formula: C19H26O4
inchikey: KRWZVKRKTWCYPR-UHFFFAOYSA-N
norman_susdat_id: NS00044168
pubchem_cid: 21854
smiles: O=C(O)C1CCC(C(=O)OC(C2=CC=C(C=C2)C)C)(C)C1(C)C
inchi:
InChI=1/C19H26O4/c1-12-6-8-14(9-7-12)13(2)23-17(22)19(5)11-10-15(16(20)21)18(19,3)4/h6-9,13,15H,10-11H2,1-5H3,(H,20,21)


name: Carotol
cas: 465-28-1
chebiid: CHEBI:3431
chemspiderid: 390799
formula: C15H26O
inchikey: XZYQCFABZDVOPN-ILXRZTDVSA-N
norman_susdat_id: NS00113997
pubchem_cid: 442347
smiles: CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C
inchi:
InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1


name: CAPSANTHIN/CAPSORU- BIN
cas: 465-42-9
chemspiderid: 4904568
formula: C40H56O3
inchikey: VYIRVAXUEZSDNC-DKLMTRRASA-N
norman_susdat_id: NS00013435
pubchem_cid: 6384252
inchi:
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1

smiles:
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1


name: Naloxone
cas: 465-65-6
chebiid: CHEBI:7459
chemspiderid: 4447644
dtxsid: DTXSID8023349
formula: C19H21N1O4
inchikey: UZHSEJADLWPNLE-GRGSLBFTSA-N
norman_susdat_id: NS00002914
pubchem_cid: 5284596
smiles: Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
inchi:
InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1


name: Isodrin
cas: 465-73-6
chemspiderid: 193215
dtxsid: DTXSID7042065
formula: C12H8Cl6
inchikey: QBYJBZPUGVGKQQ-SEIHLVFNSA-N
norman_susdat_id: NS00006421
pubchem_cid: 222548
smiles: ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]4C[C@H](C=C4)[C@H]3[C@@]1(Cl)C2(Cl)Cl
eea_notation: CAS_465-73-6
inchi:
InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10-,11+


name: Germitetrine
cas: 465-75-8
chemspiderid: 121488128
formula: C41H63NO14
inchikey: KBGNYIWYDYVUFP-KLJFEWTOSA-N
norman_susdat_id: NS00094295
pubchem_cid: 58827805
smiles:
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)OC(=O)C)O)O)C)OC(=O)C)O)O


name: Germidine
cas: 465-77-0
chemspiderid: 90478953
formula: C34H53NO10
inchikey: OPCXCFMPHIBOMS-ROYCHNIZSA-N
norman_susdat_id: NS00094316
pubchem_cid: 52083931
smiles:
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)C)O)C)O)O)O


name: Protoveratridine
cas: 465-78-1
chemspiderid: 101428717
formula: C32H51NO9
inchikey: SGTJIQOCQLGWBX-FXWKDPFOSA-N
norman_susdat_id: NS00094263
pubchem_cid: 58828220
smiles:
CC[C@@H](C)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O[C@@]24C[C@H]5[C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@H]6[C@H]([C@@H]([C@]5([C@@H]4[C@@H](C3)O)O)O)O)(C)O)C)O)C


cas: 465-84-9
dtxsid: DTXSID30963593
formula: C30H46O9
inchikey: FCBBZANVPISMIM-UHFFFAOYSA-N
norman_susdat_id: NS00043703
pubchem_cid: 101683
smiles: O=C1OCC2(C=C1)CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(OC)C6)CCC5(CO)C4CCC32C
name:
(3ß,5ß)-3-[(2,6-dideoxy-3-O-methyl-ß-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide

inchi:
InChI=1/C30H46O9/c1-18-25(33)22(36-3)14-24(38-18)39-19-4-10-28(16-31)20-5-8-26(2)27(9-7-23(32)37-17-27)12-13-30(26,35)21(20)6-11-29(28,34)15-19/h7,9,18-22,24-25,31,33-35H,4-6,8,10-17H2,1-3H3


name: Bufa-20,22-dienolide, 3,5,14-trihydroxy-19-oxo-, (3ß,5ß)-
cas: 465-90-7
dtxsid: DTXSID90963594
formula: C24H32O6
inchikey: TVKPTWJPKVSGJB-XHCIOXAKSA-N
norman_susdat_id: NS00043101
pubchem_cid: 259577
smiles: O=CC12CCC(O)CC2(O)CCC3C1CCC4(C)C(C5=COC(=O)C=C5)CCC34O
inchi:
InChI=1/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3


name: (3ÃŸ,4a)-3,23-dihydroxyolean-12-en-28-oic acid
cas: 465-99-6
chebiid: CHEBI:69579
chemspiderid: 66038
formula: C30H48O4
inchikey: PGOYMURMZNDHNS-MYPRUECHSA-N
norman_susdat_id: NS00031617
pubchem_cid: 73299
inchi:
InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

smiles:
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O


name: Bis(tetrahydrofurfuryl) sebacate
cas: 4650-79-7
dtxsid: DTXSID40963600
formula: C20H34O6
inchikey: RHWOXBBBVFKHAN-UHFFFAOYSA-N
norman_susdat_id: NS00047352
pubchem_cid: 95625
smiles: O=C(OCC1OCCC1)CCCCCCCCC(=O)OCC2OCCC2
inchi:
InChI=1/C20H34O6/c21-19(25-15-17-9-7-13-23-17)11-5-3-1-2-4-6-12-20(22)26-16-18-10-8-14-24-18/h17-18H,1-16H2


name: Stigmasta-5,22-dien-3-ß-yl acetate
cas: 4651-48-3
chebiid: CHEBI:69434
formula: C31H50O2
inchikey: IZEUIYYDWBKERE-ZRODXFKISA-N
norman_susdat_id: NS00047983
pubchem_cid: 6437330
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1)C
inchi:
InChI=1/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3


name: 3-Î±-hydroxy-7-oxo-5-Î²-cholan-24-oic acid
cas: 4651-67-6
chemspiderid: 276865
formula: C24H38O4
inchikey: DXOCDBGWDZAYRQ-UHFFFAOYSA-N
norman_susdat_id: NS00005524
pubchem_cid: 313030
smiles: CC(CCC(O)=O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1CC3=O
inchi:
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)


name: Dioctyl terephthalate
cas: 4654-26-6
chemspiderid: 56314
dtxsid: DTXSID3021699
formula: C24H38O4
inchikey: OEIWPNWSDYFMIL-UHFFFAOYSA-N
norman_susdat_id: NS00031614
pubchem_cid: 62546
smiles: CCCCCCCCOC(=O)c1ccc(cc1)C(=O)OCCCCCCCC
inchi:
InChI=1S/C24H38O4/c1-3-5-7-9-11-13-19-27-23(25)21-15-17-22(18-16-21)24(26)28-20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3


name: Ethyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-4-carboxylate
cas: 465514-25-4
chemspiderid: 2059356
dtxsid: DTXSID30381278
formula: C14H13N1O4S1
inchikey: BSHNUKBUTVBBHI-UHFFFAOYSA-N
norman_susdat_id: NS00016663
pubchem_cid: 2779120
smiles: CCOC(=O)C1=CSC(=N1)C2COC3=CC=CC=C3O2
inchi:
InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3


name: 3-[2-(3-phenoxyphenyl)acetyl]benzonitrile
cas: 465514-74-3
chemspiderid: 2102242
dtxsid: DTXSID90384962
formula: C21H15N1O2
inchikey: CMMDWFJQYJTCHH-UHFFFAOYSA-N
norman_susdat_id: NS00016879
pubchem_cid: 2824051
smiles: C1=CC=C(C=C1)OC2=CC=CC(=C2)CC(=O)C3=CC=CC(=C3)C#N
inchi:
InChI=1S/C21H15NO2/c22-15-17-7-4-8-18(12-17)21(23)14-16-6-5-11-20(13-16)24-19-9-2-1-3-10-19/h1-13H,14H2


cas: 465539-70-2
chemspiderid: 8029293
dtxsid: DTXSID7047352
formula: C42H52N4O7S1
inchikey: QGWIQIAWOCJRPI-WSCVWKGISA-N
norman_susdat_id: NS00015692
pubchem_cid: 9853583
name:
N alpha-[(3R)-3-(1,3-benzodioxol-5-yl)-3-{[(6-methoxynaphthalen-2-yl)sulfonyl]amino}propanoyl]-4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-N-methyl-N-propan-2-yl-D-phenylalaninamide

inchi:
InChI=1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)/t28-,29+,37-,38-/m1/s1

smiles:
CC1CCCC(N1CC2=CC=C(C=C2)CC(C(=O)N(C)C(C)C)NC(=O)CC(C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C


name: Tetrahexylammonium perchlorate
cas: 4656-81-9
formula: C24H52N.ClO4
inchikey: RLCKPGXHGKSGOS-UHFFFAOYSA-M
norman_susdat_id: NS00082944
smiles: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[O-]Cl(=O)(=O)=O
inchi:
InChI=1/C24H52N.ClHO4/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;2-1(3,4)5/h5-24H2,1-4H3;(H,2,3,4,5)/q+1;/p-1


name: 1,3,3-trimethyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)vinyl]-3H-indolium chloride
cas: 4657-00-5
dtxsid: DTXSID90884098
formula: C28H27N2
inchikey: LORKUZBPMQEQET-UHFFFAOYSA-M
norman_susdat_id: NS00047986
pubchem_cid: NA
smiles: [Cl-].C=1C=CC(=CC1)C2=C(C=CC3=[N+](C=4C=CC=CC4C3(C)C)C)C=5C=CC=CC5N2C
inchi:
InChI=1/C28H27N2.ClH/c1-28(2)23-15-9-11-17-25(23)29(3)26(28)19-18-22-21-14-8-10-16-24(21)30(4)27(22)20-12-6-5-7-13-20;/h5-19H,1-4H3;1H/q+1;/p-1


name: Proscillaridin
cas: 466-06-8
chemspiderid: 4447658
dtxsid: DTXSID5023532
formula: C30H42O8
inchikey: MYEJFUXQJGHEQK-OWBILYANSA-N
norman_susdat_id: NS00007846
pubchem_cid: 222154
smiles: CC1OC(O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)c2ccc(=O)oc2)C(O)C(O)C1O
inchi:
InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24?,25?,26?,27?,28-,29+,30-/m0/s1


name: Neriifolin
cas: 466-07-9
chebiid: CHEBI:7522
chemspiderid: 390443
dtxsid: DTXSID40881390
formula: C30H46O8
inchikey: VPUNMTHWNSJUOG-BAOINKAISA-N
norman_susdat_id: NS00015484
pubchem_cid: 441867
smiles: CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O
inchi:
InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1


name: 3ß,14-dihydroxy-5a-card-20(22)-enolide
cas: 466-09-1
formula: C23H34O4
inchikey: XZTUSOXSLKTKJQ-CIXPXFMPSA-N
norman_susdat_id: NS00080556
smiles: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5
inchi:
InChI=1/C23H34O4/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/h11,15-19,24,26H,3-10,12-13H2,1-2H3


name: Benzoylaconine
cas: 466-24-0
chebiid: CHEBI:132633
chemspiderid: 20055771
formula: C32H14NO10
inchikey: DHJXZSFKLJCHLH-KYSNEVMMSA-N
norman_susdat_id: NS00094333
pubchem_cid: 10226897
smiles:
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC


name: Neoline (Bullatine B)
cas: 466-26-2
chebiid: CHEBI:132629
chemspiderid: 10003218
formula: C24H39NO6
inchikey: XRARAKHBJHWUHW-QVUBZLTISA-N
norman_susdat_id: NS00094331
pubchem_cid: 8178798
smiles:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC


name: Elatidine
cas: 466-27-3
chemspiderid: 101596931
formula: C26H41NO7
inchikey: XZSQNXIGZNSTEE-FQCWPTJPSA-N
norman_susdat_id: NS00094366
smiles:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)CO


name: 2,2,2-Triphenylacetophenone
cas: 466-37-5
chemspiderid: 61364
dtxsid: DTXSID50196881
formula: C26H20O1
inchikey: CFBBKHROQRFCNZ-UHFFFAOYSA-N
norman_susdat_id: NS00031619
pubchem_cid: 68049
smiles: O=C(c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C26H20O/c27-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H


name: Aspidospermine
cas: 466-49-9
chebiid: CHEBI:28463
chemspiderid: 198027
dtxsid: DTXSID70196883
formula: C22H30N2O2
inchikey: ARQOGCYMPUOVHK-ZHHKINOHSA-N
norman_susdat_id: NS00031621
pubchem_cid: 227613
smiles: CC[C@@]12CCCN3CC[C@@]4([C@@H](CC1)N(C(=O)C)c1c4cccc1OC)[C@@H]23
inchi:
InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1


name: alpha-Erythroidine
cas: 466-80-8
chemspiderid: 389882
dtxsid: DTXSID10331559
formula: C16H19NO3
inchikey: IXPDLJKEPLTCOU-FFSVYQOJSA-N
norman_susdat_id: NS00094633
pubchem_cid: 441076
smiles: CO[C@@H]1C[C@]23N(CC=C2C=C1)CC[C@@H]1COC(=O)C=C31
inchi:
InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3/t11-,13+,16+/m1/s1


name: beta-Erythroidine
cas: 466-81-9
chebiid: CHEBI:27795
chemspiderid: 9677
dtxsid: DTXSID30196884
formula: C16H19NO3
inchikey: PXWINCSLFXUWBZ-BBRMVZONSA-N
norman_susdat_id: NS00094670
pubchem_cid: 10074
smiles: CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3CC(=O)OC1
inchi:
InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1


name: Thebacon
cas: 466-90-0
chemspiderid: 9683173
dtxsid: DTXSID90891944
formula: C20H23N1O4
inchikey: RRJQTGHQFYTZOW-UHFFFAOYSA-N
norman_susdat_id: NS00005004
pubchem_cid: 10075
smiles: COc1ccc2CC3C4CC=C(OC(C)=O)C5Oc1c2C45CCN3C
inchi:
InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3


name: (5a,8ß)-6,7-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-8-ol
cas: 466-96-6
formula: C18H21NO3
inchikey: KYIVACLUFRUFLS-CVXFFHBFSA-N
norman_susdat_id: NS00080557
smiles: COc1ccc2C[C@@H]3[C@@H]4[C@@H](O)C=C[C@@H]5Oc1c2[C@]45CCN3C
inchi:
InChI=1/C18H21NO3/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18/h3-6,11-12,14,16,20H,7-9H2,1-2H3


name: Normorphine
cas: 466-97-7
chemspiderid: 4575435
dtxsid: DTXSID1049019
formula: C16H17N1O3
inchikey: ONBWJWYUHXVEJS-WYCAWQEYSA-N
norman_susdat_id: NS00003925
pubchem_cid: 5462508
smiles: O[C@H]1C=C[C@H]2[C@@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3)=C(O)C=C4
inchi:
InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10-,12-,15-,16-/m0/s1


name: Hydromorphone
cas: 466-99-9
chebiid: CHEBI:5790
chemspiderid: 4447624
dtxsid: DTXSID8023133
formula: C17H19N1O3
inchikey: WVLOADHCBXTIJK-YNHQPCIGSA-N
norman_susdat_id: NS00010415
pubchem_cid: 5284570
smiles: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4
inchi:
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1


name: Desacetylcephapirin
cas: 4660-46-2
dtxsid: DTXSID00959064
formula: C15H15N3O5S2
inchikey: IOFHZPVEQXTSQW-BXUZGUMPSA-N
norman_susdat_id: NS00096955
smiles: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)CO
inchi:
InChI=1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)/t11-,14-/m1/s1


name: 5-tert-Butyl 1-(2,5-dioxopyrrolidin-1-yl) (S)-2-(((phenylmethoxy)carbonyl)amino)glutarate
cas: 4666-16-4
chemspiderid: 96781
dtxsid: DTXSID60196897
formula: C21H26N2O8
inchikey: FWRRURPRGINXSY-HNNXBMFYSA-N
norman_susdat_id: NS00031622
pubchem_cid: 107572
smiles: CC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
inchi:
InChI=1S/C21H26N2O8/c1-21(2,3)30-18(26)12-9-15(19(27)31-23-16(24)10-11-17(23)25)22-20(28)29-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,22,28)/t15-/m0/s1


name: Ethyl N2-((benzyloxy)carbonyl)-L-asparaginate
cas: 4668-38-6
chemspiderid: 96782
dtxsid: DTXSID50196902
formula: C14H18N2O5
inchikey: QWZKOFAVRZENGY-NSHDSACASA-N
norman_susdat_id: NS00031624
pubchem_cid: 107573
smiles: CCOC(=O)[C@H](CC(=O)N)NC(=O)OCc1ccccc1
inchi:
InChI=1S/C14H18N2O5/c1-2-20-13(18)11(8-12(15)17)16-14(19)21-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,15,17)(H,16,19)/t11-/m0/s1


name: Morphinone
cas: 467-02-7
chebiid: CHEBI:16315
chemspiderid: 4573586
dtxsid: DTXSID50196907
formula: C17H17N1O3
inchikey: PFBSOANQDDTNGJ-YNHQPCIGSA-N
norman_susdat_id: NS00031626
pubchem_cid: 5459823
smiles: CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=CC4=O)ccc5O
inchi:
InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1


name: Oripavine
cas: 467-04-9
chebiid: CHEBI:7782
chemspiderid: 4575366
dtxsid: DTXSID10196908
formula: C18H19N1O3
inchikey: ZKLXUUYLEHCAMF-UUWFMWQGSA-N
norman_susdat_id: NS00031627
pubchem_cid: 5462306
smiles: COC1=CC=C2[C@H]3Cc4c5c(O[C@@H]1[C@@]25CCN3C)c(O)cc4
inchi:
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1


name: 6-Codeinone
cas: 467-13-0
chemspiderid: 4323096
dtxsid: DTXSID70196909
formula: C18H19N1O3
inchikey: XYYVYLMBEZUESM-UHFFFAOYSA-N
norman_susdat_id: NS00006656
pubchem_cid: 5149725
smiles: COc1ccc2CC3C4C=CC(=O)C5Oc1c2C45CCN3C
inchi:
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3


name: Neopine
cas: 467-14-1
chebiid: CHEBI:7509
chemspiderid: 4575408
dtxsid: DTXSID80196910
formula: C18H21N1O3
inchikey: NNDKZTBFZTWKLA-QISBLDNZSA-N
norman_susdat_id: NS00031628
pubchem_cid: 5462437
smiles: COc1c2O[C@H]3[C@@H](O)CC=C4[C@H]5Cc(cc1)c2[C@@]34CCN5C
inchi:
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1


name: Norcodeine
cas: 467-15-2
chebiid: CHEBI:80579
chemspiderid: 8101508
dtxsid: DTXSID8046327
formula: C17H19N1O3
inchikey: HKOIXWVRNLGFOR-KOFBORESSA-N
norman_susdat_id: NS00009228
pubchem_cid: 9925873
smiles: COc1ccc2C[C@H]3NCC[C@@]45C(Oc1c24)C(O)C=CC35
inchi:
InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10?,11-,12?,16?,17+/m1/s1


name: Myrophine [INN:BAN:DCF]
cas: 467-18-5
chebiid: CHEBI:59860
dtxsid: DTXSID40196911
formula: C38H51NO4
inchikey: GODGZZGKTZQSAL-VXFFQEMOSA-N
norman_susdat_id: NS00067973
smiles: CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OCC1=CC=CC=C1)C=C4
inchi:
InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1


name: Carbifene hydrochloride
cas: 467-22-1
formula: C28H34N2O2.ClH
inchikey: DQPNQXUUCWOWCK-UHFFFAOYSA-N
norman_susdat_id: NS00080558
smiles: Cl.CCOC(C(=O)N(C)CCN(C)CCc1ccccc1)(c2ccccc2)c3ccccc3
inchi:
InChI=1/C28H34N2O2.ClH/c1-4-32-28(25-16-10-6-11-17-25,26-18-12-7-13-19-26)27(31)30(3)23-22-29(2)21-20-24-14-8-5-9-15-24;/h5-19H,4,20-23H2,1-3H3;1H


name: Thialbarbital
cas: 467-36-7
chebiid: CHEBI:135092
formula: C13H16N2O2S
inchikey: PXLVRFQEBVNJOH-UHFFFAOYSA-N
norman_susdat_id: NS00043116
pubchem_cid: NA
smiles: O=C1NC(=S)NC(=O)C1(CC=C)C2C=CCCC2
inchi:
InChI=1/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)


name: methitural
cas: 467-43-6
chebiid: CHEBI:6831
chemspiderid: 2297317
formula: C12H20N2O2S2
inchikey: KEMCRVSPPRNENL-UHFFFAOYSA-N
norman_susdat_id: NS00007084
pubchem_cid: 3032307
smiles: CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O
inchi:
InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)


name: Samandarine
cas: 467-51-6
chebiid: CHEBI:36324
dtxsid: DTXSID80894040
formula: C19H31NO2
inchikey: HJCSQOSWSRPBOU-XTXNWKRWSA-N
norman_susdat_id: NS00075530
smiles: [H][C@@]12C[C@H](O)C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H]3NC[C@H](O3)[C@]12C
inchi:
InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1


name: Diginin
cas: 467-53-8
dtxsid: DTXSID40963640
formula: C28H40O7
inchikey: WOLJVUSLKTUJMB-IRXHHZSPSA-N
norman_susdat_id: NS00043704
pubchem_cid: 20054898
smiles: O=C1CC2C(OC3C(=O)C4C(CC=C5CC(OC6OC(C)C(O)C(OC)C6)CCC54C)C1C32C)C
inchi:
InChI=1/C28H40O7/c1-13-18-11-19(29)22-17-7-6-15-10-16(35-21-12-20(32-5)24(30)14(2)33-21)8-9-27(15,3)23(17)25(31)26(34-13)28(18,22)4/h6,13-14,16-18,20-24,26,30H,7-12H2,1-5H3


name: Hecogenin
cas: 467-55-0
chebiid: CHEBI:5633
chemspiderid: 82581
dtxsid: DTXSID7045310
formula: C27H42O4
inchikey: QOLRLLFJMZLYQJ-LOBDNJQFSA-N
norman_susdat_id: NS00031633
pubchem_cid: 91453
inchi:
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1

smiles:
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]21CC[C@@H](C)CO2


name: Pipradrol
cas: 467-60-7
chebiid: CHEBI:135101
chemspiderid: 9681
dtxsid: DTXSID2023486
formula: C18H21N1O1
inchikey: XSWHNYGMWWVAIE-UHFFFAOYSA-N
norman_susdat_id: NS00017974
pubchem_cid: 10083
smiles: c1ccc(cc1)C(c2ccccc2)(C3CCCCN3)O
inchi:
InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2


name: Benzenemethanol, 4-amino-.alpha.,.alpha.-bis(4-aminophenyl)-
cas: 467-62-9
chemspiderid: 9682
dtxsid: DTXSID7060049
formula: C19H19N3O1
inchikey: KRVRUAYUNOQMOV-UHFFFAOYSA-N
norman_susdat_id: NS00031634
pubchem_cid: 10084
smiles: Nc1ccc(cc1)C(O)(c1ccc(N)cc1)c1ccc(N)cc1
inchi:
InChI=1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2


name: C.I.Solvent Violet 9
cas: 467-63-0
chebiid: CHEBI:136016
chemspiderid: 61365
dtxsid: DTXSID1052115
formula: C25H31N3O1
inchikey: QFVDKARCPMTZCS-UHFFFAOYSA-N
norman_susdat_id: NS00019899
pubchem_cid: 68050
smiles: CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
inchi:
InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3


name: Methyl ibogamine-18-carboxylate
cas: 467-77-6
chebiid: CHEBI:3887
dtxsid: DTXSID60963642
formula: C21H26N2O2
inchikey: NVVDQMVGALBDGE-PZXGUROGSA-N
norman_susdat_id: NS00043651
pubchem_cid: 6426909
smiles: O=C(OC)C12C=3NC=4C=CC=CC4C3CCN5CC(CC(CC)C51)C2
inchi:
InChI=1/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3


name: beta-Obscurine
cas: 467-79-8
chemspiderid: 20126725
dtxsid: DTXSID90420096
formula: C17H24N2O
inchikey: SIQKNJDHWYZFFT-HPTBWKMGSA-N
norman_susdat_id: NS00094852
pubchem_cid: 5460546
smiles: C[C@@H]1C[C@@H]2CC3=C(C=CC(=O)N3)[C@]3(C1)[C@@H]2CCCN3C
inchi:
InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12-,13-,17-/m1/s1


name: Lantadene A
cas: 467-81-2
chemspiderid: 6436598
formula: C35H52O5
inchikey: KCLIRHUTOPOHKJ-LSZVMECJSA-N
norman_susdat_id: NS00094163
pubchem_cid: 4941225
smiles:
C/C=C(/C)C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C


name: Lantadene B
cas: 467-82-3
chemspiderid: 20141716
dtxsid: DTXSID60196913
formula: C35H52O5
inchikey: VYPAPFHUHDWCBI-QQAPFUPGSA-N
norman_susdat_id: NS00094749
pubchem_cid: 15560077
inchi:
InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1

smiles:
CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(O)=O


name: Dipipanone
cas: 467-83-4
chebiid: CHEBI:135479
dtxsid: DTXSID50894759
formula: C24H31NO
inchikey: SVDHSZFEQYXRDC-UHFFFAOYSA-N
norman_susdat_id: NS00044169
pubchem_cid: 13331
smiles: O=C(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N3CCCCC3)C
inchi:
InChI=1/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3


name: Phenadoxone
cas: 467-84-5
chebiid: CHEBI:135484
formula: C23H29NO2
inchikey: LOXCOAXRHYDLOW-UHFFFAOYSA-N
norman_susdat_id: NS00080521
smiles: CCC(=O)C(CC(C)N1CCOCC1)(c2ccccc2)c3ccccc3
inchi:
InChI=1/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3


name: Normethadone
cas: 467-85-6
chebiid: CHEBI:135242
chemspiderid: 9687
dtxsid: DTXSID6057748
formula: C20H25N1O1
inchikey: WCJFBSYALHQBSK-UHFFFAOYSA-N
norman_susdat_id: NS00008934
pubchem_cid: 10090
smiles: CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3


name: Dioxaphetyl butyrate
cas: 467-86-7
chebiid: CHEBI:135489
chemspiderid: 43838
dtxsid: DTXSID20196914
formula: C22H27N1O3
inchikey: LQGIXNQCOXNCRP-UHFFFAOYSA-N
norman_susdat_id: NS00031635
pubchem_cid: 48194
smiles: CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3


cas: 467214-20-6
chebiid: CHEBI:94772
dtxsid: DTXSID00963646
formula: C32H48N4O8
inchikey: KUFRQPKVAWMTJO-LVKYINPESA-N
norman_susdat_id: NS00073667
name:
19-{[2-(Dimethylamino)ethyl]amino}-3,13-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18-hexaen-9-yl hydrogen carbonimidate

inchi:
InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/t18-,20+,25+,26+,28-,30+/m1/s1

smiles:
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O)C2=O


name: 2-C-(Heptafluoropropyl)-α-D-ribofuranose
cas: 467220-81-1
dtxsid: DTXSID20897252
formula: C8H9F7O5
inchikey: DUFTUFALYLRYFJ-SQOUGZDYSA-N
norman_susdat_id: NS00109810
smiles: [H][C@]1(CO)O[C@]([H])(O)[C@](O)([C@]1([H])O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C8H9F7O5/c9-6(10,7(11,12)8(13,14)15)5(19)3(17)2(1-16)20-4(5)18/h2-4,16-19H,1H2/t2-,3-,4+,5-/m1/s1


name: 2-C-(Nonafluorobutyl)-β-L-ribofuranose
cas: 467220-84-4
dtxsid: DTXSID80897253
formula: C9H9F9O5
inchikey: TUQKZNYBICDFSC-FCAWWPLPSA-N
norman_susdat_id: NS00111862
smiles: [H][C@@]1(CO)O[C@]([H])(O)[C@@](O)([C@@]1([H])O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C9H9F9O5/c10-6(11,7(12,13)8(14,15)9(16,17)18)5(22)3(20)2(1-19)23-4(5)21/h2-4,19-22H,1H2/t2-,3-,4-,5-/m0/s1


name: Lithium dihydrogen 5-sulphonatoisophthalate
cas: 46728-75-0
formula: C8H6O7S.Li
inchikey: GGKPBCOOXDBLLG-UHFFFAOYSA-K
norman_susdat_id: NS00089684
smiles: [Li+].[O-]C(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)[O-]
inchi:
InChI=1/C8H6O7S.Li/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-3


name: Phenol, 4,4'-thiobis[2,6-bis(1,1-dimethylethyl)-
cas: 4673-51-2
dtxsid: DTXSID70449886
formula: C28H42O2S
inchikey: DQSYGNJXYMAPMV-UHFFFAOYSA-N
norman_susdat_id: NS00066876
smiles: CC(C)(C)C1=CC(SC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C
inchi:
InChI=1S/C28H42O2S/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)31-18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3


cas: 467430-13-3
inchikey: AMCLPZVIVCCLMU-UHFFFAOYSA-N
norman_susdat_id: NS00078328
smiles: OC(C1CC2CCN1CC2C=C)c1ccnc2ccccc12.CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(O)=O)C(C)C
name:
Salt of (8α,9R)-cinchonan-9-ol and [(R)-[(1S)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinoyl]acetate]


cas: 467458-02-2
chemspiderid: 19878970
dtxsid: DTXSID30610494
formula: C20H19F5N2O1
inchikey: KXOQNPANAFXKTN-UHFFFAOYSA-N
norman_susdat_id: NS00019092
pubchem_cid: 21071391
smiles: Cl.FC(F)C(F)(F)COC1=CC=CC(CNCCC2=CNC3=C2C=CC(F)=C3)=C1
name:
2-(6-Fluoro-1H-indol-3-yl)-N-{[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl}ethan-1-amine--hydrogen chloride (1/1)

inchi:
InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2


name: Grayanotoxin II
cas: 4678-44-8
dtxsid: DTXSID20897035
formula: C20H32O5
inchikey: KEOQZUCOGXIEQR-LXFHFZRZSA-N
norman_susdat_id: NS00075410
inchi:
InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/s1

smiles:
[H][C@@]1(O)[C@@]2([H])CC[C@@]3([H])C(=C)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O


name: GRAYANOTOXIN III
cas: 4678-45-9
chemspiderid: 9232889
dtxsid: DTXSID60878540
formula: C20H34O6
inchikey: BWMFRQKICHXLSH-FIRPSQKQSA-N
norman_susdat_id: NS00094763
pubchem_cid: 11057730
smiles: C[C@@]1(O)C[C@@]23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CC[C@@H]1[C@H]3O
inchi:
InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1


name: Phenomorphan
cas: 468-07-5
dtxsid: DTXSID70878657
formula: C24H29NO
inchikey: CFBQYWXPZVQQTN-QPTUXGOLSA-N
norman_susdat_id: NS00043229
pubchem_cid: 5362458
smiles: OC1=CC=C2C(=C1)C34CCN(CCC=5C=CC=CC5)C(C2)C4CCCC3
inchi:
InChI=1/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2


name: 3,5-dihydroxy-2,6,6-tris(3-methylbuten-2-yl)-4-(3-methyl-1-oxobutyl)cyclohexa-2,4-dien-1-one
cas: 468-28-0
dtxsid: DTXSID00875553
formula: C26H38O4
inchikey: UTPGDGHQHCSOFW-UHFFFAOYSA-N
norman_susdat_id: NS00043230
pubchem_cid: NA
smiles: O=C(C=1C(O)=C(C(=O)C(C1O)(C(=C)C(C)C)C(=C)C(C)C)C(=C)C(C)C)CC(C)C
inchi:
InChI=1/C26H38O4/c1-13(2)12-20(27)22-23(28)21(17(9)14(3)4)24(29)26(25(22)30,18(10)15(5)6)19(11)16(7)8/h13-16,28,30H,9-12H2,1-8H3


name: Gibberellin A4
cas: 468-44-0
chebiid: CHEBI:32902
chemspiderid: 83156
formula: C19H24O5
inchikey: RSQSQJNRHICNNH-NFMPGMCNSA-N
norman_susdat_id: NS00015124
pubchem_cid: 92109
smiles: O=C(O)C4C21CC(C(=C)C1)CCC2C35OC(=O)C(C)(C34)C(O)CC5
inchi:
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1


name: Isorubijervine
cas: 468-45-1
chemspiderid: 99473
formula: C27H43NO2
inchikey: NMFWDNZLNHRNAT-SBEAXSITSA-N
norman_susdat_id: NS00094307
pubchem_cid: 89869
smiles:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)CO)C


name: Betameprodine
cas: 468-50-8
formula: C17H25NO2
inchikey: ODEGQXRCQDVXSJ-YOEHRIQHSA-N
norman_susdat_id: NS00079720
smiles: CC[C@H]1CN(C)CC[C@@]1(OC(=O)CC)c2ccccc2
inchi:
InChI=1/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3


name: Alphameprodine [INN:BAN:DCF]
cas: 468-51-9
chemspiderid: 55067
dtxsid: DTXSID30196940
formula: C17H25N1O2
inchikey: ODEGQXRCQDVXSJ-WMLDXEAASA-N
norman_susdat_id: NS00031639
pubchem_cid: 61119
smiles: CC[C@H]1CN(C)CC[C@]1(OC(=O)CC)c1ccccc1
inchi:
InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1


name: Hydroxypethidine
cas: 468-56-4
chebiid: CHEBI:135085
chemspiderid: 55068
dtxsid: DTXSID90196941
formula: C15H21N1O3
inchikey: WTJBNMUWRKPFRS-UHFFFAOYSA-N
norman_susdat_id: NS00031641
pubchem_cid: 61120
smiles: CCOC(=O)C1(CCN(C)CC1)c1cc(O)ccc1
inchi:
InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3


name: Betaprodine
cas: 468-59-7
dtxsid: DTXSID1046766
formula: C16H23NO2
inchikey: UVAZQQHAVMNMHE-CZUORRHYSA-N
norman_susdat_id: NS00067947
smiles: CCC(=O)O[C@@]1(CCN(C)C[C@H]1C)C1=CC=CC=C1
inchi:
InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1


name: Oxeladin
cas: 468-61-1
chebiid: CHEBI:135424
chemspiderid: 4458
dtxsid: DTXSID0048343
formula: C20H33N1O3
inchikey: IQADUMSPOQKAAO-UHFFFAOYSA-N
norman_susdat_id: NS00007663
pubchem_cid: 4619
smiles: CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1
inchi:
InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3


name: nupharidine
cas: 468-89-3
chebiid: CHEBI:36285
chemspiderid: 7827709
dtxsid: DTXSID60429536
formula: C15H23NO2
inchikey: HISDAJRMKAJROU-PTNZTPPNSA-N
norman_susdat_id: NS00094761
pubchem_cid: 9548786
smiles: C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C3=COC=C3)[N@@+]2([O-])C1
inchi:
InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1


name: DIHEPTYL SODIUM SUL- FOSUCCINATE
cas: 4680-44-8
chemspiderid: 96587
formula: C18H34O7S1
inchikey: AQCOEXWHLITPEO-UHFFFAOYSA-N
norman_susdat_id: NS00013583
pubchem_cid: 107323
smiles: [Na+].CCCCCCCOC(=O)CC(C(=O)OCCCCCCC)[S]([O-])(=O)=O
inchi:
InChI=1S/C18H34O7S.Na/c1-3-5-7-9-11-13-24-17(19)15-16(26(21,22)23)18(20)25-14-12-10-8-6-4-2;/h16H,3-15H2,1-2H3,(H,21,22,23);/q;+1/p-1


name: FD&C Green No. 1
cas: 4680-78-8
chebiid: CHEBI:90112
chemspiderid: 19579
dtxsid: DTXSID3020671
formula: C37H38N2O6S2
inchikey: XKTMIJODWOEBKO-UHFFFAOYSA-M
norman_susdat_id: NS00019991
pubchem_cid: NA
smiles: [Na+].CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)[C+](c1ccccc1)c1ccc(cc1)N(CC)Cc1cc(ccc1)S(=O)(=O)[O-]
inchi:
InChI=1S/C37H38N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25,37H,3-4,26-27H2,1-2H3,(H,40,41,42)(H,43,44,45)


name: Sodium hydrogen 3-aminonaphthalene-1,5-disulphonate
cas: 4681-22-5
formula: C10H9NO6S2.Na
inchikey: AXTIFEPCSRBRNK-UHFFFAOYSA-L
norman_susdat_id: NS00082156
smiles: [Na+].Nc1cc(c2cccc(c2c1)S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C10H9NO6S2.Na/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);/q;+1/p-2


name: Orphenadrine dihydrogen citrate
cas: 4682-36-4
chebiid: CHEBI:7790
formula: C18H23NO.C6H8O7
inchikey: MMMNTDFSPSQXJP-UHFFFAOYSA-N
norman_susdat_id: NS00082653
smiles: CN(C)CCOC(c1ccccc1)c2ccccc2C.OC(=O)CC(O)(CC(=O)O)C(=O)O
inchi:
InChI=1/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)


name: 3-Phenyl-N-((vinyloxy)carbonyl)-L-alanine
cas: 46827-90-1
chemspiderid: 4954507
dtxsid: DTXSID20196954
formula: C12H13N1O4
inchikey: LMKGVUJKILHRCE-JTQLQIEISA-N
norman_susdat_id: NS00031638
pubchem_cid: 6452065
smiles: OC(=O)[C@H](Cc1ccccc1)NC(=O)OC=C
inchi:
InChI=1S/C12H13NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,16)(H,14,15)/t10-/m0/s1


name: [7(S)-(1Î±,.2Î²,4Î²,5Î±,7Î²)]-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl (hydroxymethyl)phenylacetate
cas: 4684-28-0
chemspiderid: 8599681
formula: C16H19N1O4
inchikey: MOYZEMOPQDTDHA-YQYZCKNZSA-N
norman_susdat_id: NS00003138
pubchem_cid: 92989
smiles: OC[C@@H](C(=O)OC1C[C@H]2N[C@@H](C1)[C@@H]1O[C@H]21)c1ccccc1
inchi:
InChI=1S/C16H19NO4/c18-8-11(9-4-2-1-3-5-9)16(19)20-10-6-12-14-15(21-14)13(7-10)17-12/h1-5,10-15,17-18H,6-8H2/t10?,11-,12-,13+,14-,15+/m1/s1


name: 5-Oxo-1-(phenylsulphonyl)-L-proline
cas: 46857-11-8
chemspiderid: 4954508
dtxsid: DTXSID90196966
formula: C11H11N1O5S1
inchikey: ZVZRSYRJNCFXSL-VIFPVBQESA-N
norman_susdat_id: NS00031642
pubchem_cid: 6452066
smiles: OC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1
inchi:
InChI=1S/C11H11NO5S/c13-10-7-6-9(11(14)15)12(10)18(16,17)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)/t9-/m0/s1


name: (1-methylethylidene)bis[4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)] diacrylate
cas: 4687-94-9
formula: C27H32O8
inchikey: VZTQQYMRXDUHDO-UHFFFAOYSA-N
norman_susdat_id: NS00048066
pubchem_cid: 92212
smiles: O=C(OCC(O)COC1=CC=C(C=C1)C(C2=CC=C(OCC(O)COC(=O)C=C)C=C2)(C)C)C=C
inchi:
InChI=1/C27H32O8/c1-5-25(30)34-17-21(28)15-32-23-11-7-19(8-12-23)27(3,4)20-9-13-24(14-10-20)33-16-22(29)18-35-26(31)6-2/h5-14,21-22,28-29H,1-2,15-18H2,3-4H3


name: beta2-Chaconine
cas: 469-14-7
chemspiderid: 160468
formula: C39H63NO10
inchikey: IBVPROGUDFDQRN-PZFYPTLZSA-N
norman_susdat_id: NS00094324
pubchem_cid: 141012
smiles:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CCC5[C@H]4CC=C6[C@@]5(CCC(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


name: Eseroline
cas: 469-22-7
chebiid: CHEBI:48845
chemspiderid: 1212
dtxsid: DTXSID30891448
formula: C13H18N2O1
inchikey: HKGWQUVGHPDEBZ-OLZOCXBDSA-N
norman_susdat_id: NS00000661
pubchem_cid: 1250
smiles: CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C
inchi:
InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1


name: 2-C-[(galloyloxy)methyl]-D-ribose 5-gallate
cas: 469-32-9
dtxsid: DTXSID10963692
formula: C20H20O14
inchikey: STINYPFJROKCKD-WIBUTAKZSA-N
norman_susdat_id: NS00043231
pubchem_cid: 21145076
smiles: O=CC(O)(COC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C(O)COC(=O)C2=CC(O)=C(O)C(O)=C2
inchi:
InChI=1/C20H20O14/c21-6-20(32,7-34-19(31)9-3-12(24)16(28)13(25)4-9)17(29)14(26)5-33-18(30)8-1-10(22)15(27)11(23)2-8/h1-4,6,14,17,22-29,32H,5,7H2


name: Jervine
cas: 469-59-0
chemspiderid: 192833
formula: C27H39N1O3
inchikey: CLEXYFLHGFJONT-UHFFFAOYSA-N
norman_susdat_id: NS00009537
pubchem_cid: 222153
smiles: CC1C2NCC(C)CC2OC11CCC2C3CC=C4CC(O)CCC4(C)C3C(=O)C2=C1C
inchi:
InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3


name: AC1LCTMJ
cas: 469-60-3
chemspiderid: 552804
dtxsid: DTXSID40348413
formula: C27H37NO3
inchikey: KLTPAUQDYRELPI-WKWNSBFHSA-N
norman_susdat_id: NS00094713
pubchem_cid: 637157
smiles: C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C2=C1C
inchi:
InChI=1S/C27H37NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h12,14,16,19-21,23-24,28H,5-11,13H2,1-4H3/t14-,16+,19-,20-,21+,23+,24-,26-,27-/m0/s1


name: (-)-alpha-Cedrene
cas: 469-61-4
chebiid: CHEBI:167345
chemspiderid: 454638
dtxsid: DTXSID0047032
formula: C15H24
inchikey: IRAQOCYXUMOFCW-UHFFFAOYSA-N
norman_susdat_id: NS00012082
pubchem_cid: 521207
smiles: C[C@@H]1CC[C@H]2C(C)(C)C3C[C@@]12CC=C3C
inchi:
InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12?,13+,15+/m1/s1


name: Propoxyphene
cas: 469-62-5
chebiid: CHEBI:77401
chemspiderid: 14592
dtxsid: DTXSID1023524
formula: C22H29N1O2
inchikey: XLMALTXPSGQGBX-UHFFFAOYSA-N
norman_susdat_id: NS00010430
pubchem_cid: 15330
smiles: CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C
inchi:
InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3


name: Morpheridine [INN:BAN:DCF]
cas: 469-81-8
chemspiderid: 55069
dtxsid: DTXSID20196979
formula: C20H30N2O3
inchikey: JDEDMCKQPKGSAX-UHFFFAOYSA-N
norman_susdat_id: NS00031653
pubchem_cid: 61121
smiles: CCOC(=O)C1(CCN(CCN2CCOCC2)CC1)c1ccccc1
inchi:
InChI=1S/C20H30N2O3/c1-2-25-19(23)20(18-6-4-3-5-7-18)8-10-21(11-9-20)12-13-22-14-16-24-17-15-22/h3-7H,2,8-17H2,1H3


name: Etoxeridine
cas: 469-82-9
chebiid: CHEBI:151084
chemspiderid: 55070
dtxsid: DTXSID30196980
formula: C18H27N1O4
inchikey: KJTKYGFGPQSRRA-UHFFFAOYSA-N
norman_susdat_id: NS00031654
pubchem_cid: 61122
smiles: CCOC(=O)C1(CCN(CCOCCO)CC1)c1ccccc1
inchi:
InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3


name: Cafestol
cas: 469-83-0
chebiid: CHEBI:3291
chemspiderid: 2421
dtxsid: DTXSID3040986
formula: C20H28O3
inchikey: DNJVYWXIDISQRD-HWUKTEKMSA-N
norman_susdat_id: NS00018040
pubchem_cid: 108052
smiles: CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3
inchi:
InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1


name: Inosine 5'-monophosphate disodium salt hydrate
cas: 4691-65-0
formula: C10H13N4O8P.2Na
inchikey: AANLCWYVVNBGEE-UHFFFAOYSA-L
norman_susdat_id: NS00082641
smiles: OC1C(O)C(OC1COP(=O)(O[Na])O[Na])n2cnc3C(=O)NC=Nc23
inchi:
InChI=1/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;/q;2*+1/p-2/rC10H11N4Na2O8P/c15-23-25(20,24-16)21-1-4-6(17)7(18)10(22-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,17-18H,1H2,(H,11,12,19)


name: Benzyldimethyl[2-[(2-methyl-1-oxoallyl)oxy]ethyl]ammonium chloride
cas: 46917-07-1
dtxsid: DTXSID00885899
formula: C15H22NO2
inchikey: CRGOPMLUWCMMCK-UHFFFAOYSA-M
norman_susdat_id: NS00058162
pubchem_cid: 94530
smiles: [Cl-].O=C(OCC[N+](C)(C)CC=1C=CC=CC1)C(=C)C
inchi:
InChI=1/C15H22NO2.ClH/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;/h5-9H,1,10-12H2,2-4H3;1H/q+1;/p-1


name: Sodium 1-octadecene-1-sulphonate
cas: 4692-52-8
dtxsid: DTXSID7063556
formula: C18H36O3S
inchikey: SZGKXOCIHKEMHV-UHFFFAOYSA-M
norman_susdat_id: NS00048068
pubchem_cid: NA
smiles: [Na+].O=S(=O)([O-])C=CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C18H36O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h17-18H,2-16H2,1H3,(H,19,20,21);/q;+1/p-1


name: N1-({[(Methylamino)carbonyl]amino}carbothioyl)-4-methylbenzamide
cas: 4694-58-0
chemspiderid: 2019666
formula: C11H13N3O2S1
inchikey: PUGVXCRHGFKHFM-UHFFFAOYSA-N
norman_susdat_id: NS00017094
pubchem_cid: 2738040
smiles: CC1=CC=C(C=C1)C(=O)NC(=S)NC(=O)NC
inchi:
InChI=1S/C11H13N3O2S/c1-7-3-5-8(6-4-7)9(15)13-11(17)14-10(16)12-2/h3-6H,1-2H3,(H3,12,13,14,15,16,17)


name: Hexanoic acid, 6-[methyl(phenylsulfonyl)amino]-
cas: 46948-72-5
chemspiderid: 105346
dtxsid: DTXSID1068487
formula: C13H19N1O4S1
inchikey: ASJPRZHJNRBKTI-UHFFFAOYSA-N
norman_susdat_id: NS00003029
pubchem_cid: 117892
smiles: CN(CCCCCC(O)=O)S(=O)(=O)c1ccccc1
inchi:
InChI=1S/C13H19NO4S/c1-14(11-7-3-6-10-13(15)16)19(17,18)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,15,16)


name: Ammonium octadecyl sulphate
cas: 4696-46-2
formula: C18H38O4S.H3N
inchikey: NGOVNSCURCOLBI-UHFFFAOYSA-N
norman_susdat_id: NS00082994
smiles: [NH4+].CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]
inchi:
InChI=1/C18H38O4S.H3N/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);1H3


name: Ammonium hexadecyl sulphate
cas: 4696-47-3
formula: C16H34O4S.H3N
inchikey: OADXQALOSREDRB-UHFFFAOYSA-N
norman_susdat_id: NS00082660
smiles: [NH4+].CCCCCCCCCCCCCCCCOS(=O)(=O)[O-]
inchi:
InChI=1/C16H34O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H,17,18,19);1H3


name: (2-hydroxyethyl)ammonium hexadecyl sulphate
cas: 4696-48-4
formula: C16H34O4S.C2H7NO
inchikey: IEGAQNKVGMLBBS-UHFFFAOYSA-N
norman_susdat_id: NS00081223
smiles: CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[NH3+]CCO
inchi:
InChI=1/C16H34O4S.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;3-1-2-4/h2-16H2,1H3,(H,17,18,19);4H,1-3H2


name: (2-hydroxyethyl)ammonium octadecyl sulphate
cas: 4696-49-5
formula: C18H38O4S.C2H7NO
inchikey: WWEBGUULMZVUBQ-UHFFFAOYSA-N
norman_susdat_id: NS00081494
smiles: CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[NH3+]CCO
inchi:
InChI=1/C18H38O4S.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;3-1-2-4/h2-18H2,1H3,(H,19,20,21);4H,1-3H2


name: Kanamycin B
cas: 4696-76-8
chebiid: CHEBI:28098
chemspiderid: 388449
dtxsid: DTXSID8023185
formula: C18H37N5O10
inchikey: SKKLOUVUUNMCJE-FQSMHNGLSA-N
norman_susdat_id: NS00011539
pubchem_cid: 439318
inchi:
InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

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


name: Ticarcillin disodium
cas: 4697-14-7
dtxsid: DTXSID8045561
formula: C15H14N2Na2O6S2
inchikey: ZBBCUBMBMZNEME-UBXQQCHXSA-L
norman_susdat_id: NS00076432
smiles: [Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)C(C([O-])=O)C3=CSC=C3)C(=O)N2[C@H]1C([O-])=O
inchi:
InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7?,8-,9+,12-;;/m1../s1


name: Carbenicillin
cas: 4697-36-3
chebiid: CHEBI:3393
chemspiderid: 19599
dtxsid: DTXSID6048464
formula: C17H18N2O6S1
inchikey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
norman_susdat_id: NS00011609
pubchem_cid: 20824
smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccccc3)C(=O)O)C(=O)O)C
inchi:
InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1


name: 17-Oxolupanine
cas: 4697-83-0
chemspiderid: 13077608
dtxsid: DTXSID60196998
formula: C15H22N2O2
inchikey: HBYSMHYHSFSCED-NDBYEHHHSA-N
norman_susdat_id: NS00094750
pubchem_cid: 14139904
smiles: O=C1CCC[C@H]2[C@H]3C[C@H](CN12)[C@@H]1CCCCN1C3=O
inchi:
InChI=1S/C15H22N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13H,1-9H2/t10-,11-,12+,13+/m1/s1


name: Norbuprenorphine,Â 6-glucuronide
cas: 469887-29-4
chemspiderid: 35517741
formula: C31H43N1O10
inchikey: OOLGGESLZHGXGC-UHFFFAOYSA-N
norman_susdat_id: NS00006921
pubchem_cid: 75055807
smiles: COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(OC5OC(C(O)C(O)C5O)C(O)=O)c5OC2C3(CCN1)c45
inchi:
InChI=1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)


name: (R)-[(3-ethoxy-1-methyl-3-oxoprop-1-enyl)amino]phenylacetic acid
cas: 46989-59-7
chemspiderid: 4766718
formula: C14H17N1O4
inchikey: SDGOHFKMDLYFMZ-MDZDMXLPSA-N
norman_susdat_id: NS00003787
pubchem_cid: 5970513
smiles: CCOC(=O)C=C(/C)NC(C(O)=O)c1ccccc1
inchi:
InChI=1S/C14H17NO4/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11/h4-9,13,15H,3H2,1-2H3,(H,17,18)/b10-9+


name: (3S,3'S,5R,5'R)-3,3'-dihydroxy-<U+03BA>,<U+03BA>-carotene-6,6'-dione
cas: 470-38-2
formula: C40H56O4
inchikey: GVOIABOMXKDDGU-JVOMWLTHSA-N
norman_susdat_id: NS00042302
pubchem_cid: 4481062
smiles: O=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)C1(C)CC(O)CC1(C)C)C)C)C)C)C2(C)CC(O)CC2(C)C
inchi:
InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3


name: Stachyose
cas: 470-55-3
dtxsid: DTXSID30889345
formula: C24H42O21
inchikey: UQZIYBXSHAGNOE-UHFFFAOYSA-N
norman_susdat_id: NS00042780
pubchem_cid: 4287569
smiles: OCC1OC(OCC2OC(OCC3OC(OC4(OC(CO)C(O)C4O)CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O
inchi:
InChI=1/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2


cas: 470-73-5
dtxsid: DTXSID30897187
formula: C24H12F42N3O6P3
inchikey: XXIRTCLWEVPOML-UHFFFAOYSA-N
norman_susdat_id: NS00110150
name:
1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-2,2,4,4,6,6-hexahydro-

inchi:
InChI=1S/C24H12F42N3O6P3/c25-7(26,13(37,38)19(49,50)51)1-70-76(71-2-8(27,28)14(39,40)20(52,53)54)67-77(72-3-9(29,30)15(41,42)21(55,56)57,73-4-10(31,32)16(43,44)22(58,59)60)69-78(68-76,74-5-11(33,34)17(45,46)23(61,62)63)75-6-12(35,36)18(47,48)24(64,65)66/h1-6H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)COP1(OCC(F)(F)C(F)(F)C(F)(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)=N1


name: Chlorfenvinphos
cas: 470-90-6
chemspiderid: 4526760
dtxsid: DTXSID7034250
formula: C12H14Cl3O4P1
inchikey: FSAVDKDHPDSCTO-WQLSENKSSA-N
norman_susdat_id: NS00000485
pubchem_cid: 5377784
smiles: CCOP(=O)(OCC)O/C(=CCl)/C1=C(C=C(C=C1)Cl)Cl
eea_notation: CAS_470-90-6
inchi:
InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-


name: (7-chloro-2,3-dihydro-2-oxo-5-phenyl-1H-benzo-1,4-diazepin-3-yl) hydrogen succinate
cas: 4700-56-5
chemspiderid: 33756
formula: C19H15Cl1N2O5
inchikey: UCUOKZUJHTYPJT-UHFFFAOYSA-N
norman_susdat_id: NS00031656
pubchem_cid: 36754
smiles: c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)OC(=O)CCC(=O)O
inchi:
InChI=1S/C19H15ClN2O5/c20-12-6-7-14-13(10-12)17(11-4-2-1-3-5-11)22-19(18(26)21-14)27-16(25)9-8-15(23)24/h1-7,10,19H,8-9H2,(H,21,26)(H,23,24)/t19-/m0/s1


name: 4,4'-Methylenebis(2-(methylthio)aniline)
cas: 47003-30-5
chemspiderid: 4954516
dtxsid: DTXSID20197002
formula: C15H18N2S2
inchikey: XRKGCGRPZUUQRR-UHFFFAOYSA-N
norman_susdat_id: NS00031655
pubchem_cid: 6452074
smiles: CSc1cc(Cc2ccc(N)c(SC)c2)ccc1N
inchi:
InChI=1S/C15H18N2S2/c1-18-14-8-10(3-5-12(14)16)7-11-4-6-13(17)15(9-11)19-2/h3-6,8-9H,7,16-17H2,1-2H3


name: 4,8-Diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthraquinone
cas: 4702-64-1
chemspiderid: 19601
dtxsid: DTXSID6052116
formula: C21H16N2O5
inchikey: OVPZEFAFTQSEJB-UHFFFAOYSA-N
norman_susdat_id: NS00031660
pubchem_cid: 20826
smiles: COc1ccc(cc1)c1c(O)c2c(c(N)c1)C(=O)c1c(c(N)ccc1O)C2=O
inchi:
InChI=1S/C21H16N2O5/c1-28-10-4-2-9(3-5-10)11-8-13(23)16-18(19(11)25)21(27)15-12(22)6-7-14(24)17(15)20(16)26/h2-8,24-25H,22-23H2,1H3


name: 9,10-Anthracenedione, 4,8-diamino-1,5-dihydroxy-2-(4-hydroxy-3-methylphenyl)-
cas: 4702-65-2
chemspiderid: 70799
dtxsid: DTXSID1063566
formula: C21H16N2O5
inchikey: WSZULUJFSWLUAF-UHFFFAOYSA-N
norman_susdat_id: NS00031661
pubchem_cid: 78430
smiles: Cc1cc(ccc1O)c1c(O)c2c(c(N)c1)C(=O)c1c(c(N)ccc1O)C2=O
inchi:
InChI=1S/C21H16N2O5/c1-8-6-9(2-4-13(8)24)10-7-12(23)16-18(19(10)26)21(28)15-11(22)3-5-14(25)17(15)20(16)27/h2-7,24-26H,22-23H2,1H3


cas: 4702-90-3
dtxsid: DTXSID80884103
formula: C21H18N4O2
inchikey: QPAPQRFSPBUJAU-UHFFFAOYSA-N
norman_susdat_id: NS00045502
pubchem_cid: 107578
smiles: O=C1C(=CC2C(=O)N(N=C2C)C=3C=CC=CC3)C(=NN1C=4C=CC=CC4)C
name:
4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one

inchi:
InChI=1/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,18H,1-2H3


name: Dazadrol
cas: 47029-84-5
formula: C15H14ClN3O
inchikey: DITYEPYMBCHKLF-UHFFFAOYSA-N
norman_susdat_id: NS00058163
pubchem_cid: 32940
smiles: ClC1=CC=C(C=C1)C(O)(C2=NC=CC=C2)C3=NCCN3
inchi:
InChI=1/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)


name: Benzyldiethyl[2-[(2-methyl-1-oxoallyl)oxy]ethyl]ammonium chloride
cas: 47034-01-5
dtxsid: DTXSID60963728
formula: C17H26NO2
inchikey: SWOABGONEVOQBC-UHFFFAOYSA-M
norman_susdat_id: NS00057738
pubchem_cid: 3016458
smiles: [Cl-].O=C(OCC[N+](CC=1C=CC=CC1)(CC)CC)C(=C)C
inchi:
InChI=1/C17H26NO2.ClH/c1-5-18(6-2,12-13-20-17(19)15(3)4)14-16-10-8-7-9-11-16;/h7-11H,3,5-6,12-14H2,1-2,4H3;1H/q+1;/p-1


name: 3-[[4-(diethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium
cas: 47083-56-7
formula: C14H21N6
inchikey: GSYGZZDGCVNSIQ-UHFFFAOYSA-O
norman_susdat_id: NS00089026
smiles: CCN(CC)c1ccc(cc1)N=N\C2=N\[NH+](C)CN2C
inchi:
InChI=1/C14H22N6/c1-5-20(6-2)13-9-7-12(8-10-13)15-16-14-17-19(4)11-18(14)3/h7-10H,5-6,11H2,1-4H3/p+1


name: 2,4-dihydro-5-methyl-2-phenyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)azo]-3H-pyrazol-3-one
cas: 4709-94-8
dtxsid: DTXSID00884105
formula: C18H14N6OS
inchikey: ZQNXONBESCDYEV-UHFFFAOYSA-N
norman_susdat_id: NS00044994
pubchem_cid: 20844292
smiles: O=C1N(N=C(C)C1N=NC2=NC(=NS2)C=3C=CC=CC3)C=4C=CC=CC4
inchi:
InChI=1/C18H14N6OS/c1-12-15(17(25)24(22-12)14-10-6-3-7-11-14)20-21-18-19-16(23-26-18)13-8-4-2-5-9-13/h2-11,15H,1H3


name: Zerumbone
cas: 471-05-6
chemspiderid: 5523
formula: C15H22O1
inchikey: GIHNTRQPEMKFKO-RTTFEGKLSA-N
norman_susdat_id: NS00018013
pubchem_cid: 5372142
smiles: CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C
inchi:
InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7-


name: Jacobine
cas: 471-14-7
chebiid: CHEBI:6080
chemspiderid: 391085
formula: C18H25NO6
inchikey: IAPHXJRHXBQDQJ-WKMWQDDRSA-N
norman_susdat_id: NS00066968
pubchem_cid: 442741
smiles: C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
inchi:
InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1


name: Glycyrrhetinic acid
cas: 471-53-4
chebiid: CHEBI:30853
chemspiderid: 9710
dtxsid: DTXSID9020669
formula: C30H46O4
inchikey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
norman_susdat_id: NS00000590
pubchem_cid: 10114
inchi:
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

smiles:
C[C@]1([C@H](CC[C@]2([C@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@](CC5)(C(=O)O)C)C)C)C)C)O)C


name: 2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)-
cas: 4711-67-5
chemspiderid: 70810
dtxsid: DTXSID6063569
formula: C19H17N1O2
inchikey: NYJJPJOPGCYXIF-UHFFFAOYSA-N
norman_susdat_id: NS00031665
pubchem_cid: 78442
smiles: CCOc1c(NC(=O)c2cc3c(cccc3)cc2)cccc1
inchi:
InChI=1S/C19H17NO2/c1-2-22-18-10-6-5-9-17(18)20-19(21)16-12-11-14-7-3-4-8-15(14)13-16/h3-13H,2H2,1H3,(H,20,21)


name: 2-Naphthalenecarboxamide, N-(4-ethoxyphenyl)-3-hydroxy-
cas: 4711-68-6
chebiid: CHEBI:122078
chemspiderid: 70811
dtxsid: DTXSID5063570
formula: C19H17N1O3
inchikey: FYJKEJZGNQVNLC-UHFFFAOYSA-N
norman_susdat_id: NS00007701
pubchem_cid: 78443
smiles: CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
inchi:
InChI=1S/C19H17NO3/c1-2-23-16-9-7-15(8-10-16)20-19(22)17-11-13-5-3-4-6-14(13)12-18(17)21/h3-12,21H,2H2,1H3,(H,20,22)


name: 7-amino-3-(diethylamino)-2-methylphenoxazin-5-ium chloride
cas: 4712-70-3
dtxsid: DTXSID90963751
formula: C17H20N3O
inchikey: ZFXFGZCHDHIYSQ-UHFFFAOYSA-M
norman_susdat_id: NS00045522
pubchem_cid: NA
smiles: [Cl-].N1=C2C=CC(N)=CC2=[O+]C3=CC(=C(C=C13)C)N(CC)CC
inchi:
InChI=1/C17H20N3O.ClH/c1-4-20(5-2)15-10-17-14(8-11(15)3)19-13-7-6-12(18)9-16(13)21-17;/h6-10H,4-5,18H2,1-3H3;1H/q+1;/p-1


name: Closiramine
cas: 47135-88-6
formula: C18H21ClN2
inchikey: BYUAWKXUYPHXSR-UHFFFAOYSA-N
norman_susdat_id: NS00058182
pubchem_cid: 167456
smiles: ClC1=CC=C2C(=C1)CCC3=CC=CN=C3C2CCN(C)C
inchi:
InChI=1/C18H21ClN2/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3


name: Levobunolol
cas: 47141-42-4
chebiid: CHEBI:6438
chemspiderid: 36089
dtxsid: DTXSID1043833
formula: C17H25N1O3
inchikey: IXHBTMCLRNMKHZ-LBPRGKRZSA-N
norman_susdat_id: NS00003536
pubchem_cid: 39468
smiles: CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12
inchi:
InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1


name: N,N'-(6,13-dichloro-2,9-dimethoxytriphenodioxazine-3,10-diyl)bispropionamide
cas: 4715-10-0
dtxsid: DTXSID70197052
formula: C26H22Cl2N4O6
inchikey: YRCHEZBYBWLVSS-UHFFFAOYSA-N
norman_susdat_id: NS00044272
pubchem_cid: NA
smiles: O=C(NC1=CC=2OC3=C(Cl)C4=NC5=CC(OC)=C(C=C5OC4=C(Cl)C3=NC2C=C1OC)NC(=O)CC)CC
inchi:
InChI=1/C26H22Cl2N4O6/c1-5-19(33)29-11-9-17-13(7-15(11)35-3)31-23-22(28)26-24(21(27)25(23)37-17)32-14-8-16(36-4)12(10-18(14)38-26)30-20(34)6-2/h7-10H,5-6H2,1-4H3,(H,29,33)(H,30,34)


name: Impericine
cas: 471843-45-5
chemspiderid: 10320454
formula: C27H43NO3
inchikey: BSHYJFKVJJHKEM-YHIXLZKYSA-N
norman_susdat_id: NS00094274
pubchem_cid: 8495918
smiles:
C[C@@H]1CN2C[C@H]3[C@@H]4C[C@H]5[C@H]([C@@H]4C[C@@H]([C@@H]3[C@H]([C@@H]2C=C1)C)O)C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O


name: Forticine
cas: 471848-48-8
chemspiderid: 10364556
formula: C27H45NO2
inchikey: NEMWYOKGHGSVSC-MEJCXAHJSA-N
norman_susdat_id: NS00094273
pubchem_cid: 8540005
smiles:
C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C


name: Tetrasodium (E)-4,4'-(1,2-diethylethylene)diphenyl bis(phosphate)
cas: 4719-75-9
dtxsid: DTXSID00963762
formula: C18H24O8P2
inchikey: DNCWQZVLWAEATB-UHFFFAOYSA-J
norman_susdat_id: NS00044273
pubchem_cid: 21150911
smiles: [Na+].[Na+].[Na+].[Na+].O=P([O-])([O-])OC1=CC=C(C=C1)C(CC)C(C2=CC=C(OP(=O)([O-])[O-])C=C2)CC
inchi:
InChI=1/C18H24O8P2.4Na/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24;;;;/h5-12,17-18H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4


name: ruscogenin
cas: 472-11-7
chebiid: CHEBI:8913
chemspiderid: 390469
formula: C27H42O4
inchikey: QMQIQBOGXYYATH-IDABPMKMSA-N
norman_susdat_id: NS00010158
pubchem_cid: 441893
inchi:
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

smiles:
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1


name: Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3ß)-
cas: 472-15-1
chebiid: CHEBI:3087
formula: C30H48O3
inchikey: QGJZLNKBHJESQX-FZFNOLFKSA-N
norman_susdat_id: NS00042781
pubchem_cid: 64971
smiles: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1
inchi:
InChI=1/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)


name: beta1-Chaconine
cas: 472-51-5
chemspiderid: 119393
formula: C39H63NO10
inchikey: ZLSYCIYRYZUJCZ-MTXMLOAPSA-N
norman_susdat_id: NS00094323
pubchem_cid: 10181229
smiles:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)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)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C


name: Astaxanthin
cas: 472-61-7
chebiid: CHEBI:40968
chemspiderid: 4444636
formula: C40H52O4
inchikey: MQZIGYBFDRPAKN-UWFIBFSHSA-N
norman_susdat_id: NS00018032
pubchem_cid: 5281224
smiles: CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
inchi:
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1


name: 13-cis-retinal
cas: 472-86-6
chebiid: CHEBI:45487
formula: C20H28O
inchikey: NCYCYZXNIZJOKI-HWCYFHEPSA-N
norman_susdat_id: NS00080009
smiles: C\C(=C\C=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
inchi:
InChI=1/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


name: Oxabolone
cas: 4721-69-1
chebiid: CHEBI:135210
dtxsid: DTXSID50878357
formula: C18H26O3
inchikey: GXHBCWCMYVTJOW-YGRHGMIBSA-N
norman_susdat_id: NS00044274
pubchem_cid: 20055236
smiles: O=C1C(O)=C2CCC3C(CCC4(C)C(O)CCC34)C2CC1
inchi:
InChI=1/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,16,20-21H,2-9H2,1H3


name: Barium diricinoleate
cas: 4722-99-0
formula: C18H34O3.1/2Ba
inchikey: RAKMKCZMVZBODU-GNNYBVKZSA-L
norman_susdat_id: NS00081541
smiles: [Ba+2].CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)[O-]
inchi:
InChI=1/2C18H34O3.Ba/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2


name: Phosphonic acid, octadecyl-
cas: 4724-47-4
chemspiderid: 70816
dtxsid: DTXSID5063574
formula: C18H39O3P1
inchikey: FTMKAMVLFVRZQX-UHFFFAOYSA-N
norman_susdat_id: NS00031672
pubchem_cid: 78451
smiles: CCCCCCCCCCCCCCCCCCP(=O)(O)O
inchi:
InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)


name: 3-(2-hydroxyoctyl)oxiran-2-octanoic acid
cas: 47244-76-8
dtxsid: DTXSID80963780
formula: C18H34O4
inchikey: YKVUWOJSBYPADP-UHFFFAOYSA-N
norman_susdat_id: NS00058211
pubchem_cid: 6452078
smiles: O=C(O)CCCCCCCC1OC1CC(O)CCCCCC
inchi:
InChI=1/C18H34O4/c1-2-3-4-8-11-15(19)14-17-16(22-17)12-9-6-5-7-10-13-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)


name: Spiroxepin
cas: 47254-05-7
formula: C19H21NO3
inchikey: CMEBTCWURHMCEE-UHFFFAOYSA-N
norman_susdat_id: NS00058212
pubchem_cid: 68674
smiles: O1C=2C=CC=CC2C3(OCC(O3)CN(C)C)C=4C=CC=CC4C1
inchi:
InChI=1/C19H21NO3/c1-20(2)11-15-13-22-19(23-15)16-8-4-3-7-14(16)12-21-18-10-6-5-9-17(18)19/h3-10,15H,11-13H2,1-2H3


name: Nitralin
cas: 4726-14-1
chebiid: CHEBI:82190
chemspiderid: 19622
dtxsid: DTXSID9042203
formula: C13H19N3O6S1
inchikey: UMKANAFDOQQUKE-UHFFFAOYSA-N
norman_susdat_id: NS00004930
pubchem_cid: 20848
smiles: CCCN(CCC)c1c(cc(cc1N(=O)=O)S(C)(=O)=O)N(=O)=O
inchi:
InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3


name: 1-ethyl-4-[(1-ethyl-4(1H)-quinolylidene)methyl]quinolinium iodide
cas: 4727-49-5
dtxsid: DTXSID60963783
formula: C23H23N2
inchikey: BFVPXROCOCTNOP-UHFFFAOYSA-M
norman_susdat_id: NS00045089
pubchem_cid: NA
smiles: [I-].C=1C=CC2=C(C1)C(C=CN2CC)=CC3=CC=[N+](C=4C=CC=CC34)CC
inchi:
InChI=1/C23H23N2.HI/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1


name: 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolylidene)prop-1-enyl]quinolinium iodide
cas: 4727-50-8
chebiid: CHEBI:51502
dtxsid: DTXSID80884108
formula: C25H25N2
inchikey: CEJANLKHJMMNQB-UHFFFAOYSA-M
norman_susdat_id: NS00045033
pubchem_cid: NA
smiles: [I-].C=1C=CC2=C(C1)C(=CC=CC3=CC=[N+](C=4C=CC=CC34)CC)C=CN2CC
inchi:
InChI=1/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1


cas: 473-03-0
chemspiderid: 4518021
dtxsid: DTXSID00883390
formula: C30H52O1
inchikey: BIADSXOKHZFLSN-WSDLNYQXSA-N
norman_susdat_id: NS00011956
pubchem_cid: 5366102
smiles: CC(CC[C@@H]1C(=C)CCCC1(C)C)=C/CCC2[C@](C)(O)CCC3C(C)(C)CCC[C@]23C
name:
2-Naphthalenol, 1-[(3E)-6-[(1S)-2,2-dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexenyl]decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-

inchi:
InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25?,26?,29+,30-/m1/s1


name: 2-Naphthalenemethanol, decahydro-.alpha.,.alpha.,4a-trimethyl-8-methylene-, (2R,4aR,8aS)-
cas: 473-15-4
chebiid: CHEBI:10417
chemspiderid: 82584
dtxsid: DTXSID60883391
formula: C15H26O
inchikey: BOPIMTNSYWYZOC-VNHYZAJKSA-N
norman_susdat_id: NS00094764
pubchem_cid: 91457
smiles: CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1
inchi:
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1


name: Betulin
cas: 473-98-3
chebiid: CHEBI:3086
chemspiderid: 65272
formula: C30H50O2
inchikey: FVWJYYTZTCVBKE-ROUWMTJPSA-N
norman_susdat_id: NS00018049
pubchem_cid: 72326
smiles: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
inchi:
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1


name: 2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)azo]benzenediazonium
cas: 47300-91-4
formula: C15H14N5O3
inchikey: MNGIEBPLECQOJF-UHFFFAOYSA-N
norman_susdat_id: NS00089273
smiles: COc2cc(N=Nc1ccc(C)cc1[N+]([O-])=O)c(C)cc2[N+]#N
inchi:
InChI=1/C15H14N5O3/c1-9-4-5-11(14(6-9)20(21)22)18-19-12-8-15(23-3)13(17-16)7-10(12)2/h4-8H,1-3H3/q+1


name: 3,5-Dihydroxy-4-((3,4,5-trihydroxybenzoyl)oxy)benzoic acid
cas: 47307-06-2
chemspiderid: 66029
dtxsid: DTXSID70197097
formula: C14H10O9
inchikey: OVPHIYQDYJLKEW-UHFFFAOYSA-N
norman_susdat_id: NS00031676
pubchem_cid: 73289
smiles: OC(=O)c1cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(O)c1
inchi:
InChI=1S/C14H10O9/c15-7-3-6(4-8(16)11(7)19)14(22)23-12-9(17)1-5(13(20)21)2-10(12)18/h1-4,15-19H,(H,20,21)


name: Tris(o-methoxyphenyl)phosphine
cas: 4731-65-1
chemspiderid: 70829
dtxsid: DTXSID90197099
formula: C21H21O3P1
inchikey: IIOSDXGZLBPOHD-UHFFFAOYSA-N
norman_susdat_id: NS00031678
pubchem_cid: 78464
smiles: COc1c(cccc1)P(c1c(OC)cccc1)c1c(OC)cccc1
inchi:
InChI=1S/C21H21O3P/c1-22-16-10-4-7-13-19(16)25(20-14-8-5-11-17(20)23-2)21-15-9-6-12-18(21)24-3/h4-15H,1-3H3


name: Dibutylbis(octanoyloxy)stannane
cas: 4731-77-5
dtxsid: DTXSID00872507
formula: C24H48O4Sn
inchikey: NBJODVYWAQLZOC-UHFFFAOYSA-L
norman_susdat_id: NS00045092
pubchem_cid: NA
smiles: O=C(O[Sn](OC(=O)CCCCCCC)(CCCC)CCCC)CCCCCCC
inchi:
InChI=1/2C8H16O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8(9)10;2*1-3-4-2;/h2*2-7H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC24H48O4Sn/c1-5-9-13-15-17-19-23(25)27-29(21-11-7-3,22-12-8-4)28-24(26)20-18-16-14-10-6-2/h5-22H2,1-4H3


name: 1,1'-[methylenebis(p-phenyleneoxy)]dipropan-2-ol
cas: 47310-94-1
dtxsid: DTXSID00963803
formula: C19H24O4
inchikey: BUTHHJITGFIWHH-UHFFFAOYSA-N
norman_susdat_id: NS00058170
pubchem_cid: 6452087
smiles: OC(C)COC1=CC=C(C=C1)CC2=CC=C(OCC(O)C)C=C2
inchi:
InChI=1/C19H24O4/c1-14(20)12-22-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)23-13-15(2)21/h3-10,14-15,20-21H,11-13H2,1-2H3


name: 6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazinane-2,4-diimine
cas: 47326-86-3
dtxsid: DTXSID30952947
formula: C14H18Cl3N5O2
inchikey: MJZJYWCQPMNPRM-UHFFFAOYSA-N
norman_susdat_id: NS00069089
pubchem_cid: 121750
smiles: CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
inchi:
InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)


name: Ilepatril
cas: 473289-62-2
chemspiderid: 7999878
dtxsid: DTXSID7047356
formula: C22H28N2O5S1
inchikey: FXKFFTMLFPWYFH-RDGPPVDQSA-N
norman_susdat_id: NS00031679
pubchem_cid: 9824131
smiles: CC(C)[C@H](SC(=O)C)C(=O)N[C@H]1Cc2c(cccc2)[C@H]2CCC[C@H](N2C1=O)C(=O)O
inchi:
InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1


name: 1,10-Phenanthroline, 2,9-dimethyl-4,7-diphenyl-
cas: 4733-39-5
chemspiderid: 58658
dtxsid: DTXSID4063585
formula: C26H20N2
inchikey: STTGYIUESPWXOW-UHFFFAOYSA-N
norman_susdat_id: NS00031681
pubchem_cid: 65149
smiles: Cc1nc2c3nc(C)cc(c4ccccc4)c3ccc2c(c1)c1ccccc1
inchi:
InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3


name: (E)-N,N-dimethyl-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propylamine
cas: 47346-96-3
formula: C19H18F3NS
inchikey: XVQXETRXWKTQSQ-VGOFMYFVSA-N
norman_susdat_id: NS00089274
smiles: CN(C)CC\C=C\1/c2ccccc2Sc3ccc(cc13)C(F)(F)F
inchi:
InChI=1/C19H18F3NS/c1-23(2)11-5-7-14-15-6-3-4-8-17(15)24-18-10-9-13(12-16(14)18)19(20,21)22/h3-4,6-10,12H,5,11H2,1-2H3


name: Ethyltriphenylphosphonium iodide
cas: 4736-60-1
formula: C20H20P.I
inchikey: SLAFUPJSGFVWPP-UHFFFAOYSA-M
norman_susdat_id: NS00080908
smiles: [I-].CC[P+](c1ccccc1)(c2ccccc2)c3ccccc3
inchi:
InChI=1/C20H20P.HI/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;/h3-17H,2H2,1H3;1H/q+1;/p-1


name: 4-Tetradecylbenzenesulfonic acid
cas: 47377-16-2
chemspiderid: 31532
dtxsid: DTXSID1068489
formula: C20H34O3S1
inchikey: IIMOXQJFSQSOMN-UHFFFAOYSA-N
norman_susdat_id: NS00031683
pubchem_cid: 34219
smiles: CCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O
inchi:
InChI=1S/C20H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)24(21,22)23/h15-18H,2-14H2,1H3,(H,21,22,23)


name: Fenpyrazamine
cas: 473798-59-3
chebiid: CHEBI:83327
chemspiderid: 9668471
dtxsid: DTXSID2074742
formula: C17H21N3O2S1
inchikey: UTOHZQYBSYOOGC-UHFFFAOYSA-N
norman_susdat_id: NS00040716
pubchem_cid: 11493665
smiles: CC(C)n1n(C(=O)SCC=C)c(N)c(-c2ccccc2C)c1=O
inchi:
InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3


name: 1-[(2-Propenylthio)carbonyl]-4-(2-methylphenyl)-5-amino-1H-pyrazol-3-one
cas: 473799-16-5
chemspiderid: 29304743
formula: C14H15N3O2S1
inchikey: PUIBONOXSMACHY-UHFFFAOYSA-N
norman_susdat_id: NS00008573
pubchem_cid: 86663387
smiles: Cc1ccccc1-c1c(N)n([nH]c1=O)C(=O)SCC=C
inchi:
InChI=1S/C14H15N3O2S/c1-3-8-20-14(19)17-12(15)11(13(18)16-17)10-7-5-4-6-9(10)2/h3-7H,1,8,15H2,2H3,(H,16,18)


cas: 47385-50-2
dtxsid: DTXSID10963819
formula: C15H16Cl6O4
inchikey: PLSOUCDUZDMQJZ-UHFFFAOYSA-N
norman_susdat_id: NS00057792
pubchem_cid: 6452090
smiles: ClC1=C(Cl)C2(Cl)C(COCC3OC3)C(COCC4OC4)C1(Cl)C2(Cl)Cl
name:
2,2'-[(1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-diyl)bis(methyleneoxymethylene)]bisoxirane

inchi:
InChI=1/C15H16Cl6O4/c16-11-12(17)14(19)10(6-23-2-8-4-25-8)9(5-22-1-7-3-24-7)13(11,18)15(14,20)21/h7-10H,1-6H2


name: Lersivirine
cas: 473921-12-9
dtxsid: DTXSID0057881
formula: C17H18N4O2
inchikey: MCPUZZJBAHRIPO-UHFFFAOYSA-N
norman_susdat_id: NS00068778
pubchem_cid: 16739244
smiles: CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1
inchi:
InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3


name: Eburnamenin-14(15H)-one
cas: 474-00-0
formula: C19H22N2O
inchikey: WYJAPUKIYAZSEM-RBUKOAKNSA-N
norman_susdat_id: NS00079804
smiles: CC[C@]12CCCN3CCc4c([C@@H]13)n(C(=O)C2)c5ccccc45
inchi:
InChI=1/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3


name: 7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrol
cas: 474-07-7
chebiid: CHEBI:91908
dtxsid: DTXSID80883393
formula: C16H14O5
inchikey: UWHUTZOCTZJUKC-UHFFFAOYSA-N
norman_susdat_id: NS00043407
pubchem_cid: 222515
smiles: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1
inchi:
InChI=1/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2


name: Solanidan-3-ol, (3ß,5a)-
cas: 474-08-8
chebiid: CHEBI:166814
formula: C27H45NO
inchikey: JALVTHFTYRPDMB-HRRTYWNUSA-N
norman_susdat_id: NS00042882
pubchem_cid: 101379
smiles: OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5N6CC(C)CCC6C(C)C54)C1
inchi:
InChI=1/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3


name: (20S)-3a-amino-5a-pregnan-20-ol
cas: 474-44-2
formula: C21H37NO
inchikey: VIQFMADXQMGZER-CGVINKDUSA-N
norman_susdat_id: NS00042433
pubchem_cid: 101701
smiles: OC(C)C1CCC2C3CCC4CC(N)CCC4(C)C3CCC12C
inchi:
InChI=1/C21H37NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,23H,4-12,22H2,1-3H3


name: 3a-amino-5a-pregnan-20-one
cas: 474-45-3
chebiid: CHEBI:5193
dtxsid: DTXSID90878598
formula: C21H35NO
inchikey: POWBIOMTXFDIOP-SYBPFIFISA-N
norman_susdat_id: NS00042883
pubchem_cid: 101702
smiles: O=C(C)C1CCC2C3CCC4CC(N)CCC4(C)C3CCC12C
inchi:
InChI=1/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3


name: Campestanol
cas: 474-60-2
chebiid: CHEBI:28623
dtxsid: DTXSID3040988
formula: C28H48O
inchikey: SGNBVLSWZMBQTH-PODYLUTMSA-N
norman_susdat_id: NS00077009
smiles: CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1


name: Campesterol
cas: 474-62-4
chemspiderid: 276676
formula: C28H48O1
inchikey: SGNBVLSWZMBQTH-UHFFFAOYSA-N
norman_susdat_id: NS00009246
pubchem_cid: 312822
smiles: CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
inchi:
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3


name: Brassicasterol
cas: 474-67-9
chebiid: CHEBI:3168
chemspiderid: 4444704
dtxsid: DTXSID80197124
formula: C28H46O1
inchikey: OILXMJHPFNGGTO-ZAUYPBDWSA-N
norman_susdat_id: NS00031693
pubchem_cid: 5281327
smiles: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1


name: 9-ß,10-a-ergosta-5,7,22-trien-3-ß-ol
cas: 474-69-1
formula: C28H44O
inchikey: DNVPQKQSNYMLRS-UHFFFAOYSA-N
norman_susdat_id: NS00080351
smiles: CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
inchi:
InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3


name: Equilin
cas: 474-86-2
chebiid: CHEBI:42309
chemspiderid: 193995
dtxsid: DTXSID7047433
formula: C18H20O2
inchikey: WKRLQDKEXYKHJB-HFTRVMKXSA-N
norman_susdat_id: NS00009153
pubchem_cid: 223368
smiles: C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O
inchi:
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1


name: 1,3-Dioxan-5-ol, 2-(2,6-dimethyl-1,5-heptadienyl)-
cas: 4740-81-2
chemspiderid: 4941901
dtxsid: DTXSID3063590
formula: C13H22O3
inchikey: NUQAIRUKFLHEIK-UHFFFAOYSA-N
norman_susdat_id: NS00031685
pubchem_cid: 107586
smiles: CC(=CCC/C(=C/C1OCC(O)CO1)/C)C
inchi:
InChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-8-12(14)9-16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+/t12-,13-


name: Tetraphenylphthalic anhydride
cas: 4741-53-1
chemspiderid: 70843
dtxsid: DTXSID90197130
formula: C32H20O3
inchikey: RSKXGCFFFZIWNC-UHFFFAOYSA-N
norman_susdat_id: NS00031686
pubchem_cid: 78478
smiles: O=C1OC(=O)c2c1c(c1ccccc1)c(c1ccccc1)c(c1ccccc1)c2c1ccccc1
inchi:
InChI=1S/C32H20O3/c33-31-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(30(29)32(34)35-31)24-19-11-4-12-20-24/h1-20H


name: Sodium 4-chloromercuriobenzoate
cas: 474-18-3
formula: C7H5ClHgO2.Na
inchikey: ZPTOQKOHSXSLGA-UHFFFAOYSA-L
norman_susdat_id: NS00081947
smiles: [Na+].[O-]C(=O)c1ccc([Hg]Cl)cc1
inchi:
InChI=1/C7H5O2.ClH.Hg.Na/c8-7(9)6-4-2-1-3-5-6;;;/h2-5H,(H,8,9);1H;;/q;;2*+1/p-2/rC7H5ClHgO2.Na/c8-9-6-3-1-5(2-4-6)7(10)11;/h1-4H,(H,10,11);/q;+1/p-1


name: 2-Amino-9-methoxy-1H-xantheno(2,1,9-def)isoquinoline-1,3(2H)-dione
cas: 47428-52-4
chemspiderid: 21161347
dtxsid: DTXSID10197137
formula: C19H12N2O4
inchikey: GTRUASFUIDLKBE-UHFFFAOYSA-N
norman_susdat_id: NS00031688
pubchem_cid: 56841637
smiles: COc1cc2c(oc3ccc4c(=O)n(N)c(=O)c5c4c3c2cc5)cc1
inchi:
InChI=1S/C19H12N2O4/c1-24-9-2-6-14-13(8-9)10-3-4-11-16-12(19(23)21(20)18(11)22)5-7-15(25-14)17(10)16/h2-8H,20H2,1H3


name: 3-methyl-2-[2-[(3-methyl-3H-benzothiazol-2-ylidene)methyl]but-1-enyl]benzothiazolium iodide
cas: 47450-63-5
dtxsid: DTXSID80963846
formula: C21H21N2S2
inchikey: PXNGPTDWDCOFFI-UHFFFAOYSA-M
norman_susdat_id: NS00059265
pubchem_cid: NA
smiles: [I-].S1C=2C=CC=CC2N(C1=CC(=CC=3SC=4C=CC=CC4[N+]3C)CC)C
inchi:
InChI=1/C21H21N2S2.HI/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1


name: 1,1'-[Methylenedi(4,1-phenylene)]bis(2-hydroxy-2-methylpropan-1-one)
cas: 474510-57-1
chemspiderid: 10755992
dtxsid: DTXSID40621591
formula: C21H24O4
inchikey: PCKZAVNWRLEHIP-UHFFFAOYSA-N
norman_susdat_id: NS00002867
pubchem_cid: 22019754
smiles: CC(C)(O)C(=O)c1ccc(Cc2ccc(cc2)C(=O)C(C)(C)O)cc1
inchi:
InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3


name: Atopaxar
cas: 474550-69-1
formula: C29H38FN3O5
inchikey: QWKAUGRRIXBIPO-UHFFFAOYSA-N
norman_susdat_id: NS00072299
pubchem_cid: 10459564
smiles: CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2
inchi:
InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3


name: Dihydro-3-octadecylfuran-2,5-dione
cas: 47458-32-2
dtxsid: DTXSID00858785
formula: C22H40O3
inchikey: ZJFCVUTYZHUNSW-UHFFFAOYSA-N
norman_susdat_id: NS00059266
pubchem_cid: 96562
smiles: O=C1OC(=O)C(C1)CCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h20H,2-19H2,1H3


name: N-(3-(((Phenylsulphonyl)amino)sulphonyl)phenyl)methacrylamide
cas: 47458-36-6
chemspiderid: 2284404
dtxsid: DTXSID40197145
formula: C16H16N2O5S2
inchikey: LKJBBQAYNVHSJH-UHFFFAOYSA-N
norman_susdat_id: NS00031692
pubchem_cid: 3016462
smiles: CC(=C)C(=O)Nc1cc(ccc1)S(=O)(=O)NS(=O)(=O)c1ccccc1
inchi:
InChI=1S/C16H16N2O5S2/c1-12(2)16(19)17-13-7-6-10-15(11-13)25(22,23)18-24(20,21)14-8-4-3-5-9-14/h3-11,18H,1H2,2H3,(H,17,19)


name: Isatin bis-cresol
cas: 47465-97-4
chebiid: CHEBI:107976
chemspiderid: 142343
dtxsid: DTXSID1052119
formula: C22H19N1O3
inchikey: ZEKCYPANSOJWDH-UHFFFAOYSA-N
norman_susdat_id: NS00020822
pubchem_cid: 162076
smiles: Cc1c(O)ccc(c1)C1(C(=O)Nc2c1cccc2)c1cc(C)c(O)cc1
inchi:
InChI=1S/C22H19NO3/c1-13-11-15(7-9-19(13)24)22(16-8-10-20(25)14(2)12-16)17-5-3-4-6-18(17)23-21(22)26/h3-12,24-25H,1-2H3,(H,23,26)


name: 3,7-Di-tert-butylnaphthalene-1,5-disulphonic acid
cas: 47486-75-9
chemspiderid: 2284405
dtxsid: DTXSID50197156
formula: C18H24O6S2
inchikey: UAVWWXVXXQGHGA-UHFFFAOYSA-N
norman_susdat_id: NS00031696
pubchem_cid: 3016463
smiles: CC(C)(C)c1cc2c(cc(cc2S(=O)(=O)O)C(C)(C)C)c(c1)S(=O)(=O)O
inchi:
InChI=1S/C18H24O6S2/c1-17(2,3)11-7-13-14(15(9-11)25(19,20)21)8-12(18(4,5)6)10-16(13)26(22,23)24/h7-10H,1-6H3,(H,19,20,21)(H,22,23,24)


name: C-12 NBD-dihydro-ceramide
cas: 474943-05-0
chemspiderid: 22906218
formula: C36H63N5O6
inchikey: STPDREBSVHTICB-CQTOTRCISA-N
norman_susdat_id: NS00016771
pubchem_cid: 71311688
smiles: CCCCCCCCCCCCCCC[C@H]([C@@H](N=C(CCCCCCCCCCCNc1ccc(c2c1non2)N(=O)=O)O)CO)O
inchi:
InChI=1S/C36H63N5O6/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-33(43)31(29-42)38-34(44)25-22-19-16-13-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h26-27,31,33,37,42-43H,2-25,28-29H2,1H3,(H,38,44)/t31-,33+/m0/s1


name: Diethyl[2-[2-(1-naphthylmethyl)-3-(tetrahydro-2-furyl)propionyloxy]ethyl]ammonium hydrogen oxalate
cas: 474-97-2
formula: C24H33NO3.C2H2O4
inchikey: SSAJNPNVUYMUCI-UHFFFAOYSA-M
norman_susdat_id: NS00081664
smiles: CC[NH+](CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23.[O-]C(=O)C(=O)[O-]
inchi:
InChI=1/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)/p-1


name: 6a,7-dihydro-3,4,6a,10-tetrahydroxybenz[b]indeno[1,2-d]pyran-9(6H)-one
cas: 475-25-2
chebiid: CHEBI:90116
dtxsid: DTXSID40874767
formula: C16H12O6
inchikey: HLUCICHZHWJHLL-UHFFFAOYSA-N
norman_susdat_id: NS00042443
pubchem_cid: NA
smiles: O=C1C=C2C(C=C1O)=C3C=4C=CC(O)=C(O)C4OCC3(O)C2
inchi:
InChI=1/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2


name: Glycocholic acid
cas: 475-31-0
chebiid: CHEBI:17687
chemspiderid: 9734
dtxsid: DTXSID2047436
formula: C26H43N1O6
inchikey: RFDAIACWWDREDC-FRVQLJSFSA-N
norman_susdat_id: NS00014841
pubchem_cid: 10140
smiles: O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
inchi:
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1


name: Dibenzo[a,o]perylene-7,16-dione
cas: 475-63-8
chemspiderid: 61373
dtxsid: DTXSID1060055
formula: C28H14O2
inchikey: CJADAVIATOALFB-UHFFFAOYSA-N
norman_susdat_id: NS00031704
pubchem_cid: 68058
smiles: O=C1c2ccccc2c2c3c1cccc3c1cccc3C(=O)c4c(cccc4)c2c13
inchi:
InChI=1S/C28H14O2/c29-27-19-9-3-1-7-17(19)25-23-15(11-5-13-21(23)27)16-12-6-14-22-24(16)26(25)18-8-2-4-10-20(18)28(22)30/h1-14H


name: (+)-Isocorydin
cas: 475-67-2
chebiid: CHEBI:6000
chemspiderid: 9737
dtxsid: DTXSID50929035
formula: C20H23NO4
inchikey: QELDJEKNFOQJOY-ZDUSSCGKSA-N
norman_susdat_id: NS00067011
pubchem_cid: 10143
smiles: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC
inchi:
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1


name: Norisocorydine
cas: 475-70-7
chebiid: CHEBI:175177
chemspiderid: 24692516
dtxsid: DTXSID80197164
formula: C19H21NO4
inchikey: OHDQLTAYHMLRBA-LBPRGKRZSA-N
norman_susdat_id: NS00094801
pubchem_cid: 12313549
smiles: COC1=C(O)C2=C(C[C@@H]3NCCC4=CC(OC)=C(OC)C2=C34)C=C1
inchi:
InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1


name: Benzo[h]benz[5,6]acridino[2,1,9,8-klmna]acridine-8,16-dione
cas: 475-71-8
chemspiderid: 61374
dtxsid: DTXSID6060056
formula: C28H14N2O2
inchikey: KJPJZBYFYBYKPK-UHFFFAOYSA-N
norman_susdat_id: NS00019992
pubchem_cid: 68059
smiles: O=C1c2ccccc2c2nc3c4c5c2c1ccc5nc1c2ccccc2C(=O)c(cc3)c41
inchi:
InChI=1S/C28H14N2O2/c31-27-15-7-3-1-5-13(15)25-21-17(27)9-12-20-23(21)24-19(29-25)11-10-18-22(24)26(30-20)14-6-2-4-8-16(14)28(18)32/h1-12,29-30H


name: Aristolochic acid II
cas: 475-80-9
chemspiderid: 97250
dtxsid: DTXSID00197166
formula: C16H9N1O6
inchikey: MEEXETVZNQYRSP-UHFFFAOYSA-N
norman_susdat_id: NS00031707
pubchem_cid: 108168
smiles: OC(=O)c1cc2c(OCO2)c2c3ccccc3cc(c12)[N+](=O)[O-]
inchi:
InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)


name: D-Glaucine
cas: 475-81-0
chemspiderid: 15882
dtxsid: DTXSID8031100
formula: C21H25N1O4
inchikey: RUZIUYOSRDWYQF-UHFFFAOYSA-N
norman_susdat_id: NS00017951
pubchem_cid: 10145
smiles: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC
inchi:
InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3


name: (-)-Nuciferine
cas: 475-83-2
chemspiderid: 9740
dtxsid: DTXSID40963862
formula: C19H21NO2
inchikey: ORJVQPIHKOARKV-OAHLLOKOSA-N
norman_susdat_id: NS00067009
pubchem_cid: 10146
smiles: CN1CCc2cc(c(c-3c2[C@H]1Cc4c3cccc4)OC)OC
inchi:
InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1


name: 1,3-Dioxolo[4,5-b]acridin-10(5H)-one, 4,11-dimethoxy-5-methyl-
cas: 475-91-2
chebiid: CHEBI:167835
chemspiderid: 61375
dtxsid: DTXSID3075410
formula: C17H15N1O5
inchikey: TZZNUDMEMFBPQI-UHFFFAOYSA-N
norman_susdat_id: NS00015831
pubchem_cid: 68060
smiles: CN1C2=CC=CC=C2C(=O)C3=C1C(=C4C(=C3OC)OCO4)OC
inchi:
InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15(21-3)17-16(14(11)20-2)22-8-23-17/h4-7H,8H2,1-3H3


name: Selexipag
cas: 475086-01-2
chebiid: CHEBI:90844
formula: C26H32N4O4S
inchikey: QXWZQTURMXZVHJ-UHFFFAOYSA-N
norman_susdat_id: NS00069732
pubchem_cid: 9913767
smiles: CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
inchi:
InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)


name: 5,6-dichloro-1,3-diethyl-2-[2-(phenylamino)vinyl]-1H-benzimidazolium iodide
cas: 4751-23-9
dtxsid: DTXSID00963863
formula: C19H21Cl2N3
inchikey: RTPZJZOHWSWROT-ASTDGNLGSA-N
norman_susdat_id: NS00045106
pubchem_cid: 20833615
smiles: [I-].ClC=1C=C2C(=CC1Cl)[NH+](CC)C(C=CNC=3C=CC=CC3)N2CC
inchi:
InChI=1/C19H21Cl2N3.HI/c1-3-23-17-12-15(20)16(21)13-18(17)24(4-2)19(23)10-11-22-14-8-6-5-7-9-14;/h5-13,19,22H,3-4H2,1-2H3;1H


name: 2,2'-(2,5-Furandiyl)bis-1H-benzimidazole
cas: 4751-41-1
chemspiderid: 21172086
dtxsid: DTXSID80197169
formula: C18H12N4O1
inchikey: TZHPWEUMBMSGIS-UHFFFAOYSA-N
norman_susdat_id: NS00031698
pubchem_cid: 78488
smiles: [nH]1c2ccccc2nc1c1ccc(o1)c1nc2c([nH]1)cccc2
inchi:
InChI=1S/C18H12N4O/c1-2-6-12-11(5-1)19-17(20-12)15-9-10-16(23-15)18-21-13-7-3-4-8-14(13)22-18/h1-10H,(H,19,20)(H,21,22)


name: 1H-Benzimidazole, 2,2'-(2,5-furandiyl)bis[1-methyl-
cas: 4751-43-3
chemspiderid: 70854
dtxsid: DTXSID3063596
formula: C20H16N4O1
inchikey: DCQMTQROWWTYEM-UHFFFAOYSA-N
norman_susdat_id: NS00031699
pubchem_cid: 78489
smiles: Cn1c2c(cccc2)nc1c1ccc(o1)c1nc2c(cccc2)n1C
inchi:
InChI=1S/C20H16N4O/c1-23-15-9-5-3-7-13(15)21-19(23)17-11-12-18(25-17)20-22-14-8-4-6-10-16(14)24(20)2/h3-12H,1-2H3


name: Tivozanib
cas: 475108-18-0
chebiid: CHEBI:91327
dtxsid: DTXSID20963865
formula: C22H19ClN4O5
inchikey: SPMVMDHWKHCIDT-UHFFFAOYSA-N
norman_susdat_id: NS00068487
pubchem_cid: 9911830
smiles: COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC
inchi:
InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)


name: ZSTK474
cas: 475110-96-4
chebiid: CHEBI:90545
dtxsid: DTXSID30197179
formula: C19H21F2N7O2
inchikey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
norman_susdat_id: NS00068780
pubchem_cid: 11647372
smiles: FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
inchi:
InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2


name: Sanguinarine nitrate
cas: 4752-86-7
formula: C20H14NO4.NO3
inchikey: RBKBIPRGKKUAFZ-UHFFFAOYSA-N
norman_susdat_id: NS00081259
smiles: C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14.[O-][N+](=O)[O-]
inchi:
InChI=1/C20H14NO4.NO3/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;2-1(3)4/h2-8H,9-10H2,1H3;/q+1;-1


name: 5-deoxyadenosine
cas: 4754-39-6
chebiid: CHEBI:17319
chemspiderid: 388325
formula: C10H13N5O3
inchikey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
norman_susdat_id: NS00010571
pubchem_cid: 439182
smiles: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)C)[N]2C3=C(N=C2)C(=NC=N3)N
inchi:
InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1


name: Aleglitazar
cas: 475479-34-6
dtxsid: DTXSID70197193
formula: C24H23NO5S
inchikey: DAYKLWSKQJBGCS-NRFANRHFSA-N
norman_susdat_id: NS00072608
pubchem_cid: 10274777
smiles: CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
inchi:
InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1


name: N-((1-(1,1'-Biphenyl)-4-yl-1-methylethoxy)carbonyl)-L-isoleucine
cas: 47553-71-9
chemspiderid: 4954534
dtxsid: DTXSID90197195
formula: C22H27N1O4
inchikey: MKKCVNJPERCQBR-KXBFYZLASA-N
norman_susdat_id: NS00031702
pubchem_cid: 6452093
smiles: CC[C@H](C)[C@H](NC(=O)OC(C)(C)c1ccc(cc1)c1ccccc1)C(=O)O
inchi:
InChI=1S/C22H27NO4/c1-5-15(2)19(20(24)25)23-21(26)27-22(3,4)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h6-15,19H,5H2,1-4H3,(H,23,26)(H,24,25)/t15?,19-/m0/s1


name: 1-(octadec-9-enyl)-5-oxopyrrolidine-3-carboxylic acid
cas: 47555-10-2
formula: C23H41NO3
inchikey: OLRBXRSNJFXWTD-UHFFFAOYSA-N
norman_susdat_id: NS00058232
pubchem_cid: 306026
smiles: O=C1N(CCCCCCCCC=CCCCCCCCC)CC(C(=O)O)C1
inchi:
InChI=1/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25/h9-10,21H,2-8,11-20H2,1H3,(H,26,27)


name: Triphenylstibine oxide
cas: 4756-75-6
formula: C18H15OSb
inchikey: RIBJLXBLWQKWLO-UHFFFAOYSA-N
norman_susdat_id: NS00081325
smiles: O=[Sb](c1ccccc1)(c2ccccc2)c3ccccc3
inchi:
InChI=1/3C6H5.O.Sb/c3*1-2-4-6-5-3-1;;/h3*1-5H;;/rC18H15OSb/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: 5,6-dihydro-1H,4H-acenaphtho[1,8a-c]pyrrole-1,3,10(2H,10aH)-trione
cas: 4756-92-7
formula: C14H11NO3
inchikey: GUVSNZPBPIOFSA-UHFFFAOYSA-N
norman_susdat_id: NS00044406
pubchem_cid: NA
smiles: O=C1C=CC2=CCCC3=C2C14C(=O)NC(=O)C4C3
inchi:
InChI=1/C14H11NO3/c16-10-5-4-7-2-1-3-8-6-9-12(17)15-13(18)14(9,10)11(7)8/h2,4-5,9H,1,3,6H2,(H,15,17,18)


name: Lorajmine
cas: 47562-08-3
formula: C22H27ClN2O3
inchikey: LAHDERDHXJFFJU-KBFYUGGWSA-N
norman_susdat_id: NS00058233
pubchem_cid: 20054958
smiles: O=C(OC1C2C3N4C(O)C(CC)C2CC4C5N(C=6C=CC=CC6C15C3)C)CCl
inchi:
InChI=1/C22H27ClN2O3/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)21(11)27)18(12)20(22)28-17(26)10-23/h4-7,11-12,15-16,18-21,27H,3,8-10H2,1-2H3


name: Methyl 2-methoxy-6-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]benzoate
cas: 475630-76-3
dtxsid: DTXSID20896245
formula: C13H9F9O6S
inchikey: SLFFYWPTBAEHFV-UHFFFAOYSA-N
norman_susdat_id: NS00109747
smiles: COC(=O)c1c(OC)cccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C13H9F9O6S/c1-26-6-4-3-5-7(8(6)9(23)27-2)28-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h3-5H,1-2H3


name: Dimetacrine
cas: 4757-55-5
chebiid: CHEBI:135233
chemspiderid: 85085
dtxsid: DTXSID4022941
formula: C20H26N2
inchikey: RYQOGSFEJBUZBX-UHFFFAOYSA-N
norman_susdat_id: NS00006930
pubchem_cid: 94280
smiles: CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc12
inchi:
InChI=1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3


name: 13-cis Retinoic acid
cas: 4759-48-2
chebiid: CHEBI:6067
chemspiderid: 4445539
dtxsid: DTXSID4023177
formula: C20H28O2
inchikey: SHGAZHPCJJPHSC-XFYACQKRSA-N
norman_susdat_id: NS00010329
pubchem_cid: 5282379
smiles: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=CC(=O)O)/C)/C
inchi:
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-


name: Dimethyl 4,4'-(1,2-ethanediylbis(oxy))bis(3,5-dichlorobenzoate)
cas: 47593-10-2
chemspiderid: 4954535
dtxsid: DTXSID40197206
formula: C18H14Cl4O6
inchikey: SEJHPENBJIHBLA-UHFFFAOYSA-N
norman_susdat_id: NS00031708
pubchem_cid: 6452094
smiles: COC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(cc2Cl)C(=O)OC)c(Cl)c1
inchi:
InChI=1S/C18H14Cl4O6/c1-25-17(23)9-5-11(19)15(12(20)6-9)27-3-4-28-16-13(21)7-10(8-14(16)22)18(24)26-2/h5-8H,3-4H2,1-2H3


name: 13,14-dihydro-16,16-difluoro Prostaglandin D2
cas: 475992-30-4
chemspiderid: 29341996
formula: C20H32F2O5
inchikey: DBJPEHDOQUTHDY-LVYHIDAHSA-N
norman_susdat_id: NS00010554
pubchem_cid: 52224395
smiles: CCCCC([C@@H](CC[C@@H]1[C@H]([C@H](CC1=O)O)C/C=CCCCC(=O)O)O)(F)F
inchi:
InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-16,18,23,25H,2-3,5,7-13H2,1H3,(H,26,27)/b6-4-/t14-,15-,16+,18-/m1/s1


name: Lycorine
cas: 476-28-8
chebiid: CHEBI:6601
chemspiderid: 65312
dtxsid: DTXSID60197208
formula: C16H17N1O4
inchikey: XGVJWXAYKUHDOO-DANNLKNASA-N
norman_susdat_id: NS00031710
pubchem_cid: 72378
smiles: O[C@H]1C=C2CCN3Cc4c(cc5OCOc5c4)[C@@H]([C@@H]23)[C@@H]1O
inchi:
InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1


name: Chelidonine
cas: 476-32-4
chebiid: CHEBI:31389
chemspiderid: 171216
dtxsid: DTXSID10878474
formula: C20H19N1O5
inchikey: GHKISGDRQRSCII-ZOCIIQOWSA-N
norman_susdat_id: NS00003894
pubchem_cid: 197810
smiles: CN1Cc2c3OCOc3ccc2[C@H]2[C@@H](O)Cc3cc4OCOc4cc3[C@@H]12
inchi:
InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1


name: Homochelidonine
cas: 476-33-5
chebiid: CHEBI:31025
chemspiderid: 2689018
dtxsid: DTXSID20197209
formula: C21H23N1O5
inchikey: MADYLZJCRKUBIK-RYGJVYDSSA-N
norman_susdat_id: NS00031711
pubchem_cid: 164609
smiles: COc1ccc2[C@H]3[C@@H](O)Cc4c(cc5OCOc5c4)[C@H]3N(C)Cc2c1OC
inchi:
InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1


name: 2-Anthracenecarboxylic acid, 9,10-dihydro-1,3,4-trihydroxy-9,10-dioxo-
cas: 476-41-5
chebiid: CHEBI:8608
chemspiderid: 391105
dtxsid: DTXSID30197210
formula: C15H8O7
inchikey: OOKBSCGBRWBGFL-UHFFFAOYSA-N
norman_susdat_id: NS00094671
pubchem_cid: 442765
smiles: OC(=O)C1=C(O)C2=C(C(O)=C1O)C(=O)C1=CC=CC=C1C2=O
inchi:
InChI=1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)


name: 4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-
cas: 476-70-0
chebiid: CHEBI:3148
chemspiderid: 9748
dtxsid: DTXSID40883394
formula: C19H21N1O4
inchikey: LZJRNLRASBVRRX-ZDUSSCGKSA-N
norman_susdat_id: NS00004847
pubchem_cid: 10154
smiles: COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c-2c34)cc1O
inchi:
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1


name: Benzene-1,2,3,4-tetracarboxylic acid
cas: 476-73-3
chemspiderid: 9749
dtxsid: DTXSID10197218
formula: C10H6O8
inchikey: GCAIEATUVJFSMC-UHFFFAOYSA-N
norman_susdat_id: NS00031716
pubchem_cid: 10155
smiles: OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
inchi:
InChI=1S/C10H6O8/c11-7(12)3-1-2-4(8(13)14)6(10(17)18)5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)


name: Trospium
cas: 47608-32-2
chebiid: CHEBI:145791
chemspiderid: 10482307
dtxsid: DTXSID6048337
formula: C25H30NO3
inchikey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
norman_susdat_id: NS00098770
pubchem_cid: 387136696
smiles: c1ccc(cc1)C(c2ccccc2)(C(=O)O[C@H]3C[C@H]4CC[C@@H](C3)[N+]45CCCC5)O
inchi:
InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23+


name: Hexyltriphenylphosphonium bromide
cas: 4762-26-9
dtxsid: DTXSID30963891
formula: C24H28P
inchikey: PWDFZWZPWFYFTC-UHFFFAOYSA-M
norman_susdat_id: NS00048072
pubchem_cid: 2724569
smiles: [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCC
inchi:
InChI=1/C24H28P.BrH/c1-2-3-4-14-21-25(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24;/h5-13,15-20H,2-4,14,21H2,1H3;1H/q+1;/p-1


name: ZINC01038198
cas: 4762-39-4
chemspiderid: 2098712
dtxsid: DTXSID30384865
formula: C14H13Br1N4O2S3
inchikey: RGKIPPTUVGBBQM-UHFFFAOYSA-N
norman_susdat_id: NS00017835
pubchem_cid: 2820483
smiles: CC1=C(C(=NN1S(=O)(=O)C2=CC=C(S2)C3=NC(=NC=C3)SC)C)Br
inchi:
InChI=1S/C14H13BrN4O2S3/c1-8-13(15)9(2)19(18-8)24(20,21)12-5-4-11(23-12)10-6-7-16-14(17-10)22-3/h4-7H,1-3H3


cas: 47623-98-3
dtxsid: DTXSID90963892
formula: C19H24N4O4S2
inchikey: VJYNRXFXHKIGLT-UHFFFAOYSA-N
norman_susdat_id: NS00058171
pubchem_cid: 93248
smiles: O=C1C(=CC=CC2C(=O)N(C(=S)N(C2=O)CC)CC)C(=O)N(C(=S)N1CC)CC
name:
5-[2-allylidene-3-(1,3-diethylhexahydro-4,6-dioxo-2-thioxopyrimidin-5-yl)]-1,3-diethyldihydro-2-thioxo-1H,5H-pyrimidine-4,6-dione

inchi:
InChI=1/C19H24N4O4S2/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-12H,5-8H2,1-4H3


name: 4-[2-[4-(2-benzoxazoleyl)phenyl]vinyl]benzoic acid
cas: 4763-79-5
dtxsid: DTXSID0063600
formula: C22H15NO3
inchikey: LKYXNMIEWBYPGZ-AATRIKPKSA-N
norman_susdat_id: NS00047438
pubchem_cid: 6437338
smiles: O=C(O)C1=CC=C(C=CC2=CC=C(C=C2)C3=NC=4C=CC=CC4O3)C=C1
inchi:
InChI=1/C22H15NO3/c24-22(25)18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)21-23-19-3-1-2-4-20(19)26-21/h1-14H,(H,24,25)


cas: 476304-39-9
dtxsid: DTXSID40893397
formula: C14H10F17LiO2S
inchikey: QOVJCGZTPJHXEB-UHFFFAOYSA-M
norman_susdat_id: NS00110336
smiles: [Li+].CC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C([O-])=O
name:
3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)thio]-2-methylpropanoic acid lithium salt

inchi:
InChI=1/C14H11F17O2S.Li/c1-5(6(32)33)4-34-3-2-7(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,2-4H2,1H3,(H,32,33);/q;+1/p-1


name: Naveglitazar
cas: 476436-68-7
dtxsid: DTXSID70870358
formula: C25H26O6
inchikey: OKJHGOPITGTTIM-DEOSSOPVSA-N
norman_susdat_id: NS00069648
pubchem_cid: 9888484
smiles: CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
inchi:
InChI=1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)/t24-/m0/s1


name: p-[[bis[4-(dimethylamino)phenyl]methyl]amino]benzenesulphonic acid
cas: 47654-02-4
formula: C23H27N3O3S
inchikey: GWNOPYKHUMPPBG-UHFFFAOYSA-N
norman_susdat_id: NS00089048
smiles: CN(C)c1ccc(cc1)C(Nc2ccc(cc2)S(=O)(=O)O)c3ccc(cc3)N(C)C
inchi:
InChI=1/C23H27N3O3S/c1-25(2)20-11-5-17(6-12-20)23(18-7-13-21(14-8-18)26(3)4)24-19-9-15-22(16-10-19)30(27,28)29/h5-16,23-24H,1-4H3,(H,27,28,29)


name: 2-[2-methoxy-4-[[(3-methyl-3H-benzothiazol-2-ylidene)hydrazono]methyl]phenoxy]ethyl methacrylate
cas: 47660-35-5
dtxsid: DTXSID90963897
formula: C22H23N3O4S
inchikey: RNPYQIUMSQHJTO-UHFFFAOYSA-N
norman_susdat_id: NS00058234
pubchem_cid: 99886
smiles: O=C(OCCOC1=CC=C(C=NN=C2SC=3C=CC=CC3N2C)C=C1OC)C(=C)C
inchi:
InChI=1/C22H23N3O4S/c1-15(2)21(26)29-12-11-28-18-10-9-16(13-19(18)27-4)14-23-24-22-25(3)17-7-5-6-8-20(17)30-22/h5-10,13-14H,1,11-12H2,2-4H3


name: Ethyl 3a,7a,12a-trihydroxy-5ß-cholan-24-oate
cas: 47676-48-2
dtxsid: DTXSID50963898
formula: C26H44O5
inchikey: FPDXMWHJGOCDQJ-HZAMXZRMSA-N
norman_susdat_id: NS00058235
pubchem_cid: 6452096
smiles: O=C(OCC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
inchi:
InChI=1/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3


name: 1-[2-[[2-[[2-[(2-aminoethyl)amino]ethyl]amino]ethyl]amino]ethyl]-3-dodecylpyrrolidine-2,5-dione
cas: 47688-63-1
dtxsid: DTXSID10963899
formula: C24H49N5O2
inchikey: ATGTYGYDYULSEQ-UHFFFAOYSA-N
norman_susdat_id: NS00058236
pubchem_cid: 3016464
smiles: O=C1N(C(=O)C(C1)CCCCCCCCCCCC)CCNCCNCCNCCN
inchi:
InChI=1/C24H49N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-22-21-23(30)29(24(22)31)20-19-28-18-17-27-16-15-26-14-13-25/h22,26-28H,2-21,25H2,1H3


name: Diboron tetraphenyl pentaoxide
cas: 47689-51-0
formula: C24H20B2O5
inchikey: XVBHFHCERYZSLH-UHFFFAOYSA-N
norman_susdat_id: NS00089275
smiles: O(B(Oc1ccccc1)Oc2ccccc2)B(Oc3ccccc3)Oc4ccccc4
inchi:
InChI=1/C24H20B2O5/c1-5-13-21(14-6-1)27-25(28-22-15-7-2-8-16-22)31-26(29-23-17-9-3-10-18-23)30-24-19-11-4-12-20-24/h1-20H


name: Hippeastrine
cas: 477-17-8
chebiid: CHEBI:5724
chemspiderid: 390262
dtxsid: DTXSID20197244
formula: C17H17NO5
inchikey: DGQPIOQRPAGNGB-DANNLKNASA-N
norman_susdat_id: NS00094650
pubchem_cid: 441594
smiles: CN1CCC2=C[C@H](O)[C@H]3OC(=O)C4=CC5=C(OCO5)C=C4[C@H]3[C@H]12
inchi:
InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1


name: Colchiceine
cas: 477-27-0
dtxsid: DTXSID60878565
formula: C21H23NO6
inchikey: PRGILOMAMBLWNG-HNNXBMFYSA-N
norman_susdat_id: NS00042473
pubchem_cid: 234105
smiles: O=C1C=C2C(=CC=C1O)C3=C(OC)C(OC)=C(OC)C=C3CCC2NC(=O)C
inchi:
InChI=1/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)


name: colchicoside
cas: 477-29-2
chemspiderid: 203937
formula: C27H33N1O11
inchikey: UXAFRQPVHYZDED-UHFFFAOYSA-N
norman_susdat_id: NS00004946
pubchem_cid: 233866
smiles: COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c1OC
inchi:
InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)


name: Colcemid
cas: 477-30-5
chebiid: CHEBI:4393
chemspiderid: 191135
dtxsid: DTXSID7020342
formula: C21H25N1O5
inchikey: NNJPGOLRFBJNIW-HNNXBMFYSA-N
norman_susdat_id: NS00031719
pubchem_cid: 220401
smiles: CNC1CCc2c(c(OC)c(OC)c(OC)c2)c2ccc(OC)c(=O)cc12
inchi:
InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1


name: visnadine
cas: 477-32-7
chebiid: CHEBI:10001
chemspiderid: 390669
formula: C21H24O7
inchikey: GVBNSPFBYXGREE-CXWAGAITSA-N
norman_susdat_id: NS00003317
pubchem_cid: 442151
smiles: CC[C@@H](C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(OC1(C)C)ccc1ccc(=O)oc21
inchi:
InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1


name: podofilox
cas: 477-47-4
chebiid: CHEBI:75251
chemspiderid: 65362
formula: C22H22O8
inchikey: YJGVMLPVUAXIQN-HAEOHBJNSA-N
norman_susdat_id: NS00009071
pubchem_cid: 72435
smiles: COc1cc(cc(OC)c1OC)[C@H]1[C@H]2[C@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12
inchi:
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1


name: Chondocurine
cas: 477-58-7
chemspiderid: 14238
dtxsid: DTXSID60197248
formula: C36H38N2O6
inchikey: NGZXDRGWBULKFA-WUFINQPMSA-N
norman_susdat_id: NS00031723
pubchem_cid: 14947
smiles: COc1cc2c3[C@@H](Cc4cc(Oc5cc6c(CCN(C)[C@H]6Cc6ccc(Oc3c1O)cc6)cc5OC)c(O)cc4)N(C)CC2
inchi:
InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1


name: Isochondrodendrine
cas: 477-62-3
chebiid: CHEBI:5996
chemspiderid: 544504
dtxsid: DTXSID20197249
formula: C36H38N2O6
inchikey: XIOGHHPVBVXQIV-VSGBNLITSA-N
norman_susdat_id: NS00031724
pubchem_cid: 197726
smiles: COc1cc2c3[C@@H](Cc4ccc(Oc5c(O)c(OC)cc6c5[C@@H](Cc5ccc(Oc3c1O)cc5)N(C)CC6)cc4)N(C)CC2
inchi:
InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1


name: Basic Red 2
cas: 477-73-6
dtxsid: DTXSID60874047
formula: C20H19N4
inchikey: OARRHUQTFTUEOS-UHFFFAOYSA-N
norman_susdat_id: NS00042474
pubchem_cid: 2723800
smiles: [Cl-].N=1C=2C=C(C(N)=CC2[N+](C=3C=CC=CC3)=C4C=C(N)C(=CC14)C)C
inchi:
InChI=1/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);1H


name: 9,10[1',2']-Benzenoanthracene, 9,10-dihydro-
cas: 477-75-8
chemspiderid: 83742
dtxsid: DTXSID6060058
formula: C20H14
inchikey: NGDCLPXRKSWRPY-UHFFFAOYSA-N
norman_susdat_id: NS00031725
pubchem_cid: 92764
smiles: c1ccc2C3c4ccccc4C(c2c1)c1ccccc31
inchi:
InChI=1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H/t19-,20+


name: Dimethoxanate
cas: 477-93-0
chebiid: CHEBI:135517
chemspiderid: 10165
dtxsid: DTXSID50197257
formula: C19H22N2O3S1
inchikey: OOVJCSPCMCAXEX-UHFFFAOYSA-N
norman_susdat_id: NS00006617
pubchem_cid: 10610
smiles: CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc12
inchi:
InChI=1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3


name: Cyclopropanecarboxylic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester
cas: 477218-42-1
chemspiderid: 23351198
dtxsid: DTXSID90889184
formula: C18H32O3
inchikey: BZLYOWSSNHNYKW-UHFFFAOYSA-N
norman_susdat_id: NS00021167
pubchem_cid: 12022011
smiles: CC(C1CCCC(C1)(C)C)OC(C)(C)COC(=O)C2CC2
inchi:
InChI=1S/C18H32O3/c1-13(15-7-6-10-17(2,3)11-15)21-18(4,5)12-20-16(19)14-8-9-14/h13-15H,6-12H2,1-5H3/t13-,15-/m1/s1


name: Clocapramine
cas: 47739-98-0
chebiid: CHEBI:135778
dtxsid: DTXSID1057749
formula: C28H37ClN4O
inchikey: QAZKXHSIKKNOHH-UHFFFAOYSA-N
norman_susdat_id: NS00068378
pubchem_cid: 2793
smiles: NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1
inchi:
InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)


name: Ethanaminium, N-[4-[bis[4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-
cas: 47743-68-0
chebiid: CHEBI:88012
chemspiderid: 16064
dtxsid: DTXSID70859724
formula: C31H42N3
inchikey: VYYRJGKHDDYUGK-UHFFFAOYSA-N
norman_susdat_id: NS00017224
pubchem_cid: 16956
smiles: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)CC
inchi:
InChI=1S/C31H42N3/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-24H,7-12H2,1-6H3/q+1


name: Talampicillin
cas: 47747-56-8
chemspiderid: 10153088
dtxsid: DTXSID1048540
formula: C24H23N3O6S1
inchikey: SOROUYSPFADXSN-XDBZAZGESA-N
norman_susdat_id: NS00011644
pubchem_cid: 11979863
smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccccc3)N)C(=O)OC4c5ccccc5C(=O)O4)C
inchi:
InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15?,16-,17+,20-,23?/m1/s1


name: 4-(((1,1-Dimethylethyl)amino)acetyl)-1,2-phenylene di-p-toluate
cas: 47749-96-2
chemspiderid: 4954538
dtxsid: DTXSID00197267
formula: C28H29N1O5
inchikey: BKHHMEFQCZTOSJ-UHFFFAOYSA-N
norman_susdat_id: NS00031722
pubchem_cid: 6452097
smiles: Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(=O)CNC(C)(C)C
inchi:
InChI=1S/C28H29NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,29H,17H2,1-5H3


name: 2,2',2''-Nitrilotriethyl tribenzoate
cas: 47750-79-8
chemspiderid: 4954539
dtxsid: DTXSID20197269
formula: C27H27N1O6
inchikey: OAXKCKGNLUUHEF-UHFFFAOYSA-N
norman_susdat_id: NS00022214
pubchem_cid: 6452098
smiles: O=C(OCCN(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C27H27NO6/c29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24/h1-15H,16-21H2


cas: 477529-30-9
dtxsid: DTXSID70882653
norman_susdat_id: NS00111315
name:
3-(Trimethoxysilyl)propyl 2-methyl-2-propenoate polymer with 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heneicosafluorododecyl -2-propenoate, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl, 2-propenoate and octadecyl, 2-propenoate


name: Flusalan
cas: 4776-06-1
chebiid: CHEBI:135715
dtxsid: DTXSID0041985
formula: C14H8Br2F3NO2
inchikey: VYKKDKFTDMVOBU-UHFFFAOYSA-N
norman_susdat_id: NS00046637
pubchem_cid: 20906
smiles: O=C(NC1=CC=CC(=C1)C(F)(F)F)C=2C=C(Br)C=C(Br)C2O
inchi:
InChI=1/C14H8Br2F3NO2/c15-8-5-10(12(21)11(16)6-8)13(22)20-9-3-1-2-7(4-9)14(17,18)19/h1-6,21H,(H,20,22)


name: PIM-1 INHIBITOR 2
cas: 477845-12-8
dtxsid: DTXSID30377550
formula: C17H11ClN4O
inchikey: AQVFETGXIRKVAQ-UHFFFAOYSA-N
norman_susdat_id: NS00069054
pubchem_cid: 2765355
smiles: Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1
inchi:
InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)


name: 4-{1-[(2,6-dichlorophenyl)methyl]-2-methyl-1h-imidazol-4-yl}pyrimidin-2-amine
cas: 477852-69-0
formula: C15H13Cl2N5
inchikey: CKSSZTMRRVJNNG-UHFFFAOYSA-N
norman_susdat_id: NS00069044
smiles: Cc1nc(-c2ccnc(N)n2)cn1Cc1c(Cl)cccc1Cl
inchi:
InChI=1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)


name: ((Perfluoro-9-methyldecyl)methyl)oxirane
cas: 47795-34-6
chemspiderid: 3637836
dtxsid: DTXSID20880422
formula: C14H5F23O1
inchikey: VUXJDZVQYBZCFC-UHFFFAOYSA-N
norman_susdat_id: NS00011212
pubchem_cid: 4438230
smiles: C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1CO1
inchi:
InChI=1S/C14H5F23O/c15-4(16,1-3-2-38-3)6(18,19)8(22,23)10(26,27)12(30,31)11(28,29)9(24,25)7(20,21)5(17,13(32,33)34)14(35,36)37/h3H,1-2H2


name: Nobiletin
cas: 478-01-3
chebiid: CHEBI:7602
chemspiderid: 65283
dtxsid: DTXSID30197275
formula: C21H22O8
inchikey: MRIAQLRQZPPODS-UHFFFAOYSA-N
norman_susdat_id: NS00018303
pubchem_cid: 72344
smiles: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
inchi:
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3


name: Rhein
cas: 478-43-3
chebiid: CHEBI:8825
chemspiderid: 9762
dtxsid: DTXSID4026000
formula: C15H8O6
inchikey: FCDLCPWAQCPTKC-UHFFFAOYSA-N
norman_susdat_id: NS00015851
pubchem_cid: 10168
smiles: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O
inchi:
InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)


name: Berbamine
cas: 478-61-5
chebiid: CHEBI:3063
dtxsid: DTXSID40963943
formula: C37H40N2O6
inchikey: DFOCUWZXJBAUSQ-URLMMPGGSA-N
norman_susdat_id: NS00043460
pubchem_cid: 275182
smiles: OC1=CC=C2C=C1OC3=CC=C(C=C3)CC4C5=CC(OC=6C(OC)=C(OC)C=C7C6C(N(C)CC7)C2)=C(OC)C=C5CCN4C
inchi:
InChI=1/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3


name: 9,10-didehydro-6-methylergoline-8ß-carboxamide
cas: 478-94-4
chebiid: CHEBI:4819
dtxsid: DTXSID20893673
formula: C16H17N3O
inchikey: GENAHGKEFJLNJB-QMTHXVAHSA-N
norman_susdat_id: NS00042929
pubchem_cid: 442072
smiles: O=C(N)C1C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1
inchi:
InChI=1/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)


name: Isopropicillin
cas: 4780-24-9
chemspiderid: 2302042
dtxsid: DTXSID50197292
formula: C18H22N2O5S1
inchikey: CHEBXWARWMFQKF-MBNYWOFBSA-N
norman_susdat_id: NS00011630
pubchem_cid: 3038477
smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C)(C)Oc3ccccc3)C(=O)O)C
inchi:
InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1


name: PHA-00543613
cas: 478149-53-0
chemspiderid: 8105752
dtxsid: DTXSID6047284
formula: C15H17N3O2
inchikey: IPKZCLGGYKRDES-UHFFFAOYSA-N
norman_susdat_id: NS00015652
pubchem_cid: 16725588
smiles: C1CN2CCC1C(C2)NC(=O)C3=NC=C4C(=C3)C=CO4
inchi:
InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)


name: 6-(9-carboxy-1-nonenyl)-4,5-dihexylcyclohex-2-ene-1-octanoic acid
cas: 47818-40-6
formula: C36H64O4
inchikey: CIRMGZKUSBCWRL-UHFFFAOYSA-N
norman_susdat_id: NS00059279
pubchem_cid: 232568
smiles: O=C(O)CCCCCCCC=CC1C(C=CC(CCCCCC)C1CCCCCC)CCCCCCCC(=O)O
inchi:
InChI=1/C36H64O4/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40)


name: Phenylalanine-N-Sulfonamide
cas: 478182-41-1
formula: C9H12N2O4S
inchikey: PHGMHLLGXKQIDY-QMMMGPOBSA-N
norman_susdat_id: NS00069092
pubchem_cid: 446382
smiles: NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O
inchi:
InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1


name: 2,2'-(vinylenedi-p-phenylene)bis[5-ethylbenzoxazole]
cas: 4782-14-3
formula: C32H26N2O2
inchikey: HKBGSSCSIKGLCB-UHFFFAOYSA-N
norman_susdat_id: NS00047162
pubchem_cid: NA
smiles: N1=C(OC2=CC=C(C=C12)CC)C3=CC=C(C=CC4=CC=C(C=C4)C5=NC6=CC(=CC=C6O5)CC)C=C3
inchi:
InChI=1/C32H26N2O2/c1-3-21-11-17-29-27(19-21)33-31(35-29)25-13-7-23(8-14-25)5-6-24-9-15-26(16-10-24)32-34-28-20-22(4-2)12-18-30(28)36-32/h5-20H,3-4H2,1-2H3


name: 2,2'-(vinylenedi-p-phenylene)bis[5-tert-octylbenzoxazole]
cas: 4782-17-6
formula: C44H50N2O2
inchikey: ORAOYEJFZNXENT-UHFFFAOYSA-N
norman_susdat_id: NS00047163
pubchem_cid: NA
inchi:
InChI=1/C44H50N2O2/c1-41(2,3)27-43(7,8)33-21-23-37-35(25-33)45-39(47-37)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)40-46-36-26-34(22-24-38(36)48-40)44(9,10)28-42(4,5)6/h11-26H,27-28H2,1-10H3

smiles:
N1=C(OC2=CC=C(C=C12)C(C)(C)CC(C)(C)C)C3=CC=C(C=CC4=CC=C(C=C4)C5=NC6=CC(=CC=C6O5)C(C)(C)CC(C)(C)C)C=C3


name: AVE3295
cas: 478263-98-8
chemspiderid: 29786999
formula: C25H22F1N3O3S1
inchikey: VYUUPUMKBLIKJV-NRFANRHFSA-N
norman_susdat_id: NS00015656
pubchem_cid: 9981849
smiles: CCC(C1=CC=CC=C1)NC(=O)C2=C(C=CC(=C2)F)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4
inchi:
InChI=1S/C25H22FN3O3S/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23/h3-16,21,29H,2H2,1H3,(H,28,30)/t21-/m0/s1


name: (S)-Bromoenol lactone
cas: 478288-94-7
chemspiderid: 21467555
formula: C16H13Br1O2
inchikey: BYUCSFWXCMTYOI-PABFRNLHSA-N
norman_susdat_id: NS00016749
pubchem_cid: 40486927
smiles: C1CC(=CBr)OC(=O)C1C2=CC=CC3=CC=CC=C32
inchi:
InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+/t15-/m0/s1


name: Gabapentin enacarbil
cas: 478296-72-9
chebiid: CHEBI:68840
chemspiderid: 8059607
formula: C16H27N1O6
inchikey: TZDUHAJSIBHXDL-UHFFFAOYSA-N
norman_susdat_id: NS00000149
pubchem_cid: 9883933
smiles: CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O
inchi:
InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)


cas: 47834-75-3
chemspiderid: 21161349
dtxsid: DTXSID0068492
formula: C27H22N6O8S1
inchikey: QLPXEVTZQMICLN-UHFFFAOYSA-N
norman_susdat_id: NS00031728
pubchem_cid: NA
smiles: COc1c(NC(=O)Nc2ccc(N/N=C/3C=CC(=O)C(=C3)C(=O)O)cc2)ccc(c1)N=Nc1cc(ccc1)S(=O)(=O)O
name:
Benzoic acid, 2-hydroxy-5-[[4-[[[[2-methoxy-4-[(3-sulfophenyl)azo]phenyl]amino]carbonyl]amino]phenyl]azo]-

inchi:
InChI=1S/C27H22N6O8S/c1-41-25-15-20(33-31-18-3-2-4-21(13-18)42(38,39)40)9-11-23(25)29-27(37)28-16-5-7-17(8-6-16)30-32-19-10-12-24(34)22(14-19)26(35)36/h2-15,30H,1H3,(H,35,36)(H2,28,29,37)(H,38,39,40)/b32-19+,33-31?


name: Cytidylyl-(5'<U+2192>3')-guanosine
cas: 4785-04-0
formula: C19H25N8O12P
inchikey: DQTQQHQGSZWEMR-UHFFFAOYSA-N
norman_susdat_id: NS00046639
pubchem_cid: NA
smiles: O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OC3C(O)C(OC3CO)N4C=NC=5C(=O)NC(=NC54)N)C(O)C2O
inchi:
InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)16-11(30)10(29)7(38-16)4-36-40(34,35)39-13-6(3-28)37-17(12(13)31)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)


name: Uridylyl-(5'<U+2192>3')-guanosine
cas: 4785-07-3
formula: C19H24N7O13P
inchikey: HQXUOLIEBGPXRE-UHFFFAOYSA-N
norman_susdat_id: NS00047164
pubchem_cid: NA
smiles: O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OC3C(O)C(OC3CO)N4C=NC=5C(=O)NC(=NC54)N)C(O)C2O
inchi:
InChI=1/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)17-12(31)13(6(3-27)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)


cas: 478644-12-1
formula: C17H22ClN3O5S2
inchikey: ACEFOQMQINFMRW-DYCFVMESSA-N
norman_susdat_id: NS00071212
pubchem_cid: 9911502
smiles: C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
name:
2-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethenesulfomide

inchi:
InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1


name: Disodium 3-((2,4-dimethylphenyl)azo)-4-hydroxynaphthalene-2,7-disulphonate
cas: 4787-93-3
formula: C18H16N2O7S2
inchikey: JBGACYCWOALKCS-UHFFFAOYSA-L
norman_susdat_id: NS00045874
pubchem_cid: 78513
smiles: [Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(=C1)C=C(C(N=NC3=CC=C(C=C3C)C)=C2O)S(=O)(=O)[O-]
inchi:
InChI=1/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-16(29(25,26)27)9-12-8-13(28(22,23)24)4-5-14(12)18(17)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2


name: 4,4'-[carbonylbis[imino(1-hydroxy-3-sulphonaphthalene-6,2-diyl)azo]]dibenzoic acid
cas: 47893-59-4
formula: C35H24N6O13S2
inchikey: WMIJIYVKKKOTGP-UHFFFAOYSA-N
norman_susdat_id: NS00089059
inchi:
InChI=1/C35H24N6O13S2/c42-31-25-11-9-23(13-19(25)15-27(55(49,50)51)29(31)40-38-21-5-1-17(2-6-21)33(44)45)36-35(48)37-24-10-12-26-20(14-24)16-28(56(52,53)54)30(32(26)43)41-39-22-7-3-18(4-8-22)34(46)47/h1-16,42-43H,(H,44,45)(H,46,47)(H2,36,37,48)(H,49,50,51)(H,52,53,54)

smiles:
OC(=O)c1ccc(cc1)N=Nc3c(cc2cc(ccc2c3O)NC(=O)Nc4ccc6c(c4)cc(c(N=Nc5ccc(cc5)C(O)=O)c6O)S(O)(=O)=O)S(O)(=O)=O


name: Budiodarone
cas: 478941-93-4
dtxsid: DTXSID70949816
formula: C27H31I2NO5
inchikey: ZXOSVKYCXLTVGS-KRWDZBQOSA-N
norman_susdat_id: NS00069738
smiles: CC[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
inchi:
InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1


cas: 47897-90-5
formula: C35H26N6O14S3
inchikey: UXWUSTFFYUGNTP-UHFFFAOYSA-N
norman_susdat_id: NS00059280
pubchem_cid: 3016465
name:
[[1-hydroxy-6-[[[[5-hydroxy-6-[(2-methyl-4-sulphophenyl)azo]-7-sulpho-2-naphthyl]amino]carbonyl]amino]-3-sulpho-2-naphthyl]azo]benzoic acid

inchi:
InChI=1/C35H26N6O14S3/c1-17-12-22(56(47,48)49)8-11-26(17)38-40-30-28(57(50,51)52)15-18-13-20(6-9-23(18)32(30)42)36-35(46)37-21-7-10-24-19(14-21)16-29(58(53,54)55)31(33(24)43)41-39-27-5-3-2-4-25(27)34(44)45/h2-16,42-43H,1H3,(H,44,45)(H2,36,37,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)

smiles:
O=C(O)C=1C=CC=CC1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)O)NC(=O)NC=4C=CC5=C(O)C(N=NC6=CC=C(C=C6C)S(=O)(=O)O)=C(C=C5C4)S(=O)(=O)O


name: Ergometrinine
cas: 479-00-5
chemspiderid: 4588887
dtxsid: DTXSID90893241
formula: C19H23N3O2
inchikey: WVVSZNPYNCNODU-PLQHRBFRSA-N
norman_susdat_id: NS00094894
pubchem_cid: 5486180
smiles: C[C@@H](CO)NC(=O)[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
inchi:
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1


name: Atranorin
cas: 479-20-9
chebiid: CHEBI:144119
chemspiderid: 61380
dtxsid: DTXSID10197319
formula: C19H18O8
inchikey: YLOYKYXNDHOHHT-UHFFFAOYSA-N
norman_susdat_id: NS00031734
pubchem_cid: 68066
smiles: COC(=O)c1c(O)c(C)c(OC(=O)c2c(C)cc(O)c(C=O)c2O)cc1C
inchi:
InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3


name: Benz[j]aceanthrylene, 1,2-dihydro-
cas: 479-23-2
chemspiderid: 9769
dtxsid: DTXSID0073908
formula: C20H14
inchikey: KVFJBIQWENJTDM-UHFFFAOYSA-N
norman_susdat_id: NS00031737
pubchem_cid: 10176
smiles: C1Cc2c3c1cccc3cc1c3ccccc3ccc21
inchi:
InChI=1S/C20H14/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-8,10,12H,9,11H2


name: 2,4-Cyclopentadien-1-one, 2,3,4,5-tetraphenyl-
cas: 479-33-4
chemspiderid: 61382
dtxsid: DTXSID1060059
formula: C29H20O1
inchikey: PLGPSDNOLCVGSS-UHFFFAOYSA-N
norman_susdat_id: NS00031741
pubchem_cid: 68068
smiles: O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H


name: (3E)-3-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one
cas: 479-41-4
chemspiderid: 4514277
formula: C16H10N2O2
inchikey: CRDNMYFJWFXOCH-BUHFOSPRSA-N
norman_susdat_id: NS00011738
pubchem_cid: 5359405
smiles: c1ccc2c(c1)/C(=C3/C(=O)c4ccccc4N3)/C(=O)N2
inchi:
InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+


name: Lucanthone
cas: 479-50-5
chebiid: CHEBI:51052
chemspiderid: 9772
dtxsid: DTXSID6023230
formula: C20H24N2O1S1
inchikey: FBQPGGIHOFZRGH-UHFFFAOYSA-N
norman_susdat_id: NS00007672
pubchem_cid: 10180
smiles: CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
inchi:
InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3


name: Bietamiverin
cas: 479-81-2
chebiid: CHEBI:135362
formula: C19H30N2O2
inchikey: JGTJANXYSNVLMQ-UHFFFAOYSA-N
norman_susdat_id: NS00042920
pubchem_cid: 72064
smiles: O=C(OCCN(CC)CC)C(C=1C=CC=CC1)N2CCCCC2
inchi:
InChI=1/C19H30N2O2/c1-3-20(4-2)15-16-23-19(22)18(17-11-7-5-8-12-17)21-13-9-6-10-14-21/h5,7-8,11-12,18H,3-4,6,9-10,13-16H2,1-2H3


name: Artemetin
cas: 479-90-3
chebiid: CHEBI:175930
chemspiderid: 4478461
dtxsid: DTXSID20197325
formula: C20H20O8
inchikey: RIGYMJVFEJNCKD-UHFFFAOYSA-N
norman_susdat_id: NS00031747
pubchem_cid: 5320351
smiles: COc1c(OC)cc(cc1)c1c(OC)c(=O)c2c(O)c(OC)c(OC)cc2o1
inchi:
InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3


cas: 479-98-1
dtxsid: DTXSID60963965
formula: C15H22O9
inchikey: RJWJHRPNHPHBRN-UHFFFAOYSA-N
norman_susdat_id: NS00043461
pubchem_cid: 348157
smiles: OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12
name:
[1S-(1a,4aa,5a,7aa)]-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl-ß-D-glucopyranoside

inchi:
InChI=1/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2


cas: 479029-28-2
dtxsid: DTXSID80882902
norman_susdat_id: NS00111678
name:
2-Propenoic acid, 2-methyl-, 2-(dimethylamino)ethyl ester, polymers with .gamma.-,.omega.-perfluoro-C8-14-alkyl acrylate, acetates, N-oxides


name: Thiosildenafil
cas: 479073-79-5
chemspiderid: 8403732
dtxsid: DTXSID30197336
formula: C22H30N6O3S2
inchikey: LJUBVCQVNMLSTQ-UHFFFAOYSA-N
norman_susdat_id: NS00001852
pubchem_cid: 10228242
smiles: CCCc1nn(C)c2c1nc([nH]c2=S)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
inchi:
InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32)


name: Thiohomosildenafil
cas: 479073-80-8
chemspiderid: 8382953
dtxsid: DTXSID90197337
formula: C23H32N6O3S2
inchikey: BGPSRMUUQQTZFB-UHFFFAOYSA-N
norman_susdat_id: NS00004770
pubchem_cid: 10207456
smiles: CCCc1nn(C)c2c1nc([nH]c2=S)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1
inchi:
InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33)


name: Hydroxythiohomosildenafil
cas: 479073-82-0
chemspiderid: 8112154
dtxsid: DTXSID50197338
formula: C23H32N6O4S2
inchikey: XZVSAQIQEGFWQS-UHFFFAOYSA-N
norman_susdat_id: NS00014968
pubchem_cid: 9936526
smiles: CCCc1nn(c2c1nc([nH]c2=S)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)CCO)C
inchi:
InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34)


name: Desmethyl Thiosildenafil
cas: 479073-86-4
chemspiderid: 8315960
dtxsid: DTXSID30436111
formula: C21H28N6O3S2
inchikey: VMDTWBKYCKLNLA-UHFFFAOYSA-N
norman_susdat_id: NS00015868
pubchem_cid: 10140449
smiles: CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C
inchi:
InChI=1S/C21H28N6O3S2/c1-4-6-16-18-19(26(3)25-16)21(31)24-20(23-18)15-13-14(7-8-17(15)30-5-2)32(28,29)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,31)


name: Propoxyphenyl thiosildenafil
cas: 479073-87-5
chemspiderid: 8476332
formula: C23H32N6O3S2
inchikey: FKEJNNYWAHHVDX-UHFFFAOYSA-N
norman_susdat_id: NS00015878
pubchem_cid: 10300865
smiles: CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C
inchi:
InChI=1S/C23H32N6O3S2/c1-5-7-18-20-21(28(4)26-18)23(33)25-22(24-20)17-15-16(8-9-19(17)32-14-6-2)34(30,31)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,33)


name: Propoxyphenyl thiohomosildenafil
cas: 479073-88-6
chemspiderid: 8294284
formula: C24H34N6O3S2
inchikey: NOAOIWRANOXNDE-UHFFFAOYSA-N
norman_susdat_id: NS00101019
pubchem_cid: 10118761
smiles: CCCc1c2c(c(=S)nc([nH]2)c3cc(ccc3OCCC)S(=O)(=O)N4CCN(CC4)CC)n(n1)C
inchi:
InChI=1S/C24H34N6O3S2/c1-5-8-19-21-22(28(4)27-19)24(34)26-23(25-21)18-16-17(9-10-20(18)33-15-6-2)35(31,32)30-13-11-29(7-3)12-14-30/h9-10,16H,5-8,11-15H2,1-4H3,(H,25,26,34)


cas: 479074-93-6
dtxsid: DTXSID20882704
norman_susdat_id: NS00109609
name:
2-Propeonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl-, polymer with 2-methyloxirane, polymer with oxirane bis(2methyl2propenoate) and 2-methyloxirane polymer with oxirane mono(2methyl-2-propenoate)


cas: 47910-88-3
chemspiderid: 4945098
formula: C36H36N12O14S4
inchikey: BCSZQTDMXPAYQX-BQYQJAHWSA-N
norman_susdat_id: NS00007034
pubchem_cid: 6440854
name:
4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-(m-sulfoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid

inchi:
InChI=1S/C36H36N12O14S4/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/b8-7+

smiles:
OCCNc1nc(Nc2cccc(c2)S(O)(=O)=O)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCO)nc(Nc5cccc(c5)S(O)(=O)=O)n4)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)n1


name: Diazene, bis(4-ethoxyphenyl)-, 1-oxide
cas: 4792-83-0
chemspiderid: 70881
dtxsid: DTXSID0063608
formula: C16H18N2O3
inchikey: QUICZVHSJNKDBL-UHFFFAOYSA-N
norman_susdat_id: NS00031740
pubchem_cid: 78520
smiles: CCOc1ccc([N-][N+](=O)c2ccc(OCC)cc2)cc1
inchi:
InChI=1S/C16H18N2O3/c1-3-20-15-9-5-13(6-10-15)17-18(19)14-7-11-16(12-8-14)21-4-2/h5-12H,3-4H2,1-2H3/b18-17+


name: 2-((Benzyl)amino)-4-chloro-5-sulphamoylbenzamide
cas: 4793-61-7
chemspiderid: 70882
dtxsid: DTXSID70197355
formula: C14H14Cl1N3O3S1
inchikey: RHUWQQVQZFRKRU-UHFFFAOYSA-N
norman_susdat_id: NS00031742
pubchem_cid: 78521
smiles: NC(=O)c1cc(c(Cl)cc1NCc1ccccc1)S(=O)(=O)N
inchi:
InChI=1S/C14H14ClN3O3S/c15-11-7-12(18-8-9-4-2-1-3-5-9)10(14(16)19)6-13(11)22(17,20)21/h1-7,18H,8H2,(H2,16,19)(H2,17,20,21)


name: 6-[(cyclohexylcarbamoyl)amino]hexanoic acid
cas: 479413-50-8
formula: C13H24N2O3
inchikey: KFTVEPYSUSWBRD-UHFFFAOYSA-N
norman_susdat_id: NS00070859
pubchem_cid: 6420120
smiles: O=C(O)CCCCCNC(=O)NC1CCCCC1
inchi:
InChI=1S/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)


name: 12-[(Cyclohexylcarbamoyl)amino]dodecanoic acid
cas: 479413-68-8
dtxsid: DTXSID60629291
formula: C19H36N2O3
inchikey: HPTJABJPZMULFH-UHFFFAOYSA-N
norman_susdat_id: NS00096501
smiles: C1CCC(CC1)NC(=O)NCCCCCCCCCCCC(=O)O
inchi:
InChI=1S/C19H36N2O3/c22-18(23)15-11-6-4-2-1-3-5-7-12-16-20-19(24)21-17-13-9-8-10-14-17/h17H,1-16H2,(H,22,23)(H2,20,21,24)


name: 12-(3-adamantan-1-ylureido)dodecanoic acid
cas: 479413-70-2
dtxsid: DTXSID20435153
formula: C23H40N2O3
inchikey: XLGSEOAVLVTJDH-UHFFFAOYSA-N
norman_susdat_id: NS00096512
smiles: C1C2CC3CC1CC(C2)(C3)NC(=O)NCCCCCCCCCCCC(=O)O
inchi:
InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)


cas: 479543-46-9
chebiid: CHEBI:94489
dtxsid: DTXSID50963974
formula: C19H12F4N4O2
inchikey: FYSRKRZDBHOFAY-UHFFFAOYSA-N
norman_susdat_id: NS00072183
pubchem_cid: 10341154
smiles: NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
name:
2-(2,4-Difluorophenyl)-6-{(2,6-difluorophenyl)[hydroxy(imino)methyl]amino}pyridine-3-carboximidic acid

inchi:
InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)


name: Rhein-9-anthrone
cas: 480-09-1
chebiid: CHEBI:174546
dtxsid: DTXSID10197374
formula: C15H10O5
inchikey: OZFQHULMMDWMIV-UHFFFAOYSA-N
norman_susdat_id: NS00068701
pubchem_cid: 119396
smiles: O=C(O)c1cc(O)c2c(c1)Cc1cccc(O)c1C2=O
inchi:
InChI=1S/C15H10O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,16-17H,4H2,(H,19,20)


name: Astragalin
cas: 480-10-4
chebiid: CHEBI:30200
formula: C21H20O11
inchikey: JPUKWEQWGBDDQB-QSOFNFLRSA-N
norman_susdat_id: NS00097613
smiles: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
inchi:
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1


name: (+)-Taxifolin
cas: 480-18-2
chebiid: CHEBI:17948
chemspiderid: 621332
dtxsid: DTXSID8022450
formula: C15H12O7
inchikey: CXQWRCVTCMQVQX-LSDHHAIUSA-N
norman_susdat_id: NS00015857
pubchem_cid: 439533
smiles: C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
inchi:
InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1


name: 3-Methylquercetin
cas: 480-19-3
chebiid: CHEBI:6052
chemspiderid: 4444973
dtxsid: DTXSID10197379
formula: C16H12O7
inchikey: IZQSVPBOUDKVDZ-UHFFFAOYSA-N
norman_susdat_id: NS00003531
pubchem_cid: 5281654
smiles: COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
inchi:
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3


name: Dichloralphenazone
cas: 480-30-8
dtxsid: DTXSID2022919
formula: C15H18Cl6N2O5
inchikey: ATKXDQOHNICLQW-UHFFFAOYSA-N
norman_susdat_id: NS00067934
smiles: OC(O)C(Cl)(Cl)Cl.OC(O)C(Cl)(Cl)Cl.CN1N(C(=O)C=C1C)C1=CC=CC=C1
inchi:
InChI=1S/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H


name: Linarin
cas: 480-36-4
chemspiderid: 4475957
dtxsid: DTXSID40197382
formula: C28H32O14
inchikey: YFVGIJBUXMQFOF-PJOVQGMDSA-N
norman_susdat_id: NS00031751
pubchem_cid: 5317025
inchi:
InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

smiles:
COc1ccc(cc1)c1cc(=O)c2c(o1)cc(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)cc2O


name: (S)-2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone
cas: 480-43-3
chebiid: CHEBI:27552
dtxsid: DTXSID60963980
formula: C16H14O5
inchikey: HMUJXQRRKBLVOO-AWEZNQCLSA-N
norman_susdat_id: NS00042921
pubchem_cid: 160481
smiles: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1
inchi:
InChI=1/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3


name: Retrorsine
cas: 480-54-6
chebiid: CHEBI:8822
chemspiderid: 9778
dtxsid: DTXSID6021242
formula: C18H25N1O6
inchikey: BCJMNZRQJAVDLD-CQRYIUNCSA-N
norman_susdat_id: NS00015448
pubchem_cid: 5281743
smiles: CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C
inchi:
InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1


name: Platyphylline
cas: 480-78-4
formula: C18H27NO5
inchikey: BTHCJHQOYFUIMG-BBYLVHEZSA-N
norman_susdat_id: NS00043463
pubchem_cid: 163587
smiles: O=C1OC2CCN3CCC(COC(=O)C(O)(C)C(C)CC1=CC)C32
inchi:
InChI=1/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3


name: Seneciphylline
cas: 480-81-9
chebiid: CHEBI:9108
chemspiderid: 9781
dtxsid: DTXSID8026016
formula: C18H23N1O5
inchikey: FCEVNJIUIMLVML-QPSVUOIXSA-N
norman_susdat_id: NS00031761
pubchem_cid: 5281750
smiles: CC=C1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
inchi:
InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1


name: Indicine
cas: 480-82-0
chebiid: CHEBI:5897
chemspiderid: 66280
dtxsid: DTXSID60197389
formula: C15H25NO5
inchikey: SFVVQRJOGUKCEG-XTWPYSKKSA-N
norman_susdat_id: NS00094751
pubchem_cid: 73614
smiles: CC(C)[C@@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12
inchi:
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1


cas: 4800-94-6
formula: C17H18N2O6S.2Na
inchikey: RTYJTGSCYUUYAL-UHFFFAOYSA-L
norman_susdat_id: NS00093623
smiles: CC1(C)SC2C(NC(=O)C(C(=O)O[Na])c3ccccc3)C(=O)N2C1C(=O)O[Na]
name:
Disodium [2S-(2a,5a,6ß)]-6-(carboxylatophenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

inchi:
InChI=1/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2


name: Anthramycin
cas: 4803-27-4
chemspiderid: 4470546
formula: C16H17N3O4
inchikey: VGQOVCHZGQWAOI-HWKANZROSA-N
norman_susdat_id: NS00011755
pubchem_cid: 5311005
smiles: Cc1ccc2c(c1O)NC(C3CC(=CN3C2=O)/C=C/C(=O)N)O
inchi:
InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+


name: [3,4,6-triacetyloxy-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)oxan-2-yl]methyl Acetate
cas: 480438-48-0
dtxsid: DTXSID80401536
formula: C18H19F9O12S
inchikey: RHEYHPACKVZWRD-UHFFFAOYSA-N
norman_susdat_id: NS00111579
smiles: CC(=O)OCC1OC(OC(C)=O)C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(OC(C)=O)C1OC(C)=O
inchi:
InChI=1S/C18H19F9O12S/c1-6(28)34-5-10-11(35-7(2)29)12(36-8(3)30)13(14(38-10)37-9(4)31)39-40(32,33)18(26,27)16(21,22)15(19,20)17(23,24)25/h10-14H,5H2,1-4H3


name: Edoxaban
cas: 480449-70-5
chemspiderid: 8456212
dtxsid: DTXSID50197398
formula: C24H30Cl1N7O4S1
inchikey: HGVDHZBSSITLCT-UHFFFAOYSA-N
norman_susdat_id: NS00040663
pubchem_cid: 10280735
smiles: CN(C)C(=O)C1CCC(NC(=O)C(=O)Nc2ccc(Cl)cn2)C(C1)NC(=O)c1nc2CCN(C)Cc2s1
inchi:
InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)


name: Oxo(tetradecanoato-O)aluminium
cas: 48072-11-3
formula: C14H27AlO3
inchikey: RMCCLSYGQPAIES-UHFFFAOYSA-M
norman_susdat_id: NS00089104
smiles: CCCCCCCCCCCCCC(=O)O[Al]=O
inchi:
InChI=1/C14H28O2.Al.O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;;/h2-13H2,1H3,(H,15,16);;/q;+1;/p-1/rC14H27AlO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)18-15-17/h2-13H2,1H3


name: 2-Propenoic acid, eicosyl ester
cas: 48076-38-6
chemspiderid: 142345
dtxsid: DTXSID0068494
formula: C23H44O2
inchikey: NGYRYRBDIPYKTL-UHFFFAOYSA-N
norman_susdat_id: NS00008117
pubchem_cid: 162078
smiles: CCCCCCCCCCCCCCCCCCCCOC(=O)C=C
inchi:
InChI=1S/C23H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23(24)4-2/h4H,2-3,5-22H2,1H3


name: (Perfluorohexyl)methyl methacrylate
cas: 48076-44-4
chemspiderid: 2284409
dtxsid: DTXSID60197405
formula: C11H7F13O2
inchikey: OGTUUPXNYCOCKQ-UHFFFAOYSA-N
norman_susdat_id: NS00019093
pubchem_cid: 3016468
smiles: CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11H7F13O2/c1-4(2)5(25)26-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1,3H2,2H3


name: N-(3-((2-Aminoethyl)amino)propyl)stearamide
cas: 48076-79-5
chemspiderid: 2284410
dtxsid: DTXSID20197406
formula: C23H49N3O1
inchikey: VPKNNEKZKMZRIF-UHFFFAOYSA-N
norman_susdat_id: NS00031760
pubchem_cid: 3016469
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCCNCCN
inchi:
InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)26-21-17-20-25-22-19-24/h25H,2-22,24H2,1H3,(H,26,27)


name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl methacrylate
cas: 48077-33-4
chemspiderid: 2284411
dtxsid: DTXSID80197407
formula: C13H7F17O2
inchikey: ZDXYSIRXXGOEEA-UHFFFAOYSA-N
norman_susdat_id: NS00019094
pubchem_cid: 3016470
smiles: CC(=C)C(=O)OCC(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/C13H7F17O2/c1-4(2)5(31)32-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1,3H2,2H3


name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecyl methacrylate
cas: 48077-86-7
chemspiderid: 2284412
dtxsid: DTXSID40197408
formula: C15H7F21O2
inchikey: QDIWIWGKFGVURE-UHFFFAOYSA-N
norman_susdat_id: NS00019095
pubchem_cid: 3016471
smiles: CC(=C)C(=O)OCC(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/C15H7F21O2/c1-4(2)5(37)38-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h1,3H2,2H3


name: 2-(1-(Perfluorooctyl)-2-ethylsulfonylmethylamino)ethyl 2-propenoate
cas: 48077-95-8
chemspiderid: 142727
dtxsid: DTXSID80880423
formula: C16H14F17N1O4S1
inchikey: OHZQKIHETAGXCE-UHFFFAOYSA-N
norman_susdat_id: NS00011057
pubchem_cid: 162564
smiles: C(N([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)F)C)COC(=O)C=C
inchi:
InChI=1S/C16H14F17NO4S/c1-3-8(35)38-6-5-34(2)39(36,37)7-4-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3H,1,4-7H2,2H3


name: Hexabutyldistannathiane
cas: 4808-30-4
dtxsid: DTXSID2058384
formula: C24H54SSn2
inchikey: BDIWFCKBPZPBQT-UHFFFAOYSA-N
norman_susdat_id: NS00046697
pubchem_cid: 16682974
smiles: S([Sn](CCCC)(CCCC)CCCC)[Sn](CCCC)(CCCC)CCCC
inchi:
InChI=1/6C4H9.S.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;;/rC24H54SSn2/c1-7-13-19-26(20-14-8-2,21-15-9-3)25-27(22-16-10-4,23-17-11-5)24-18-12-6/h7-24H2,1-6H3


name: 1,1'-{Propane-2,2-diylbis[(4,1-phenylene)oxy]}bis(3-chloropropan-2-ol)
cas: 4809-35-2
chemspiderid: 2720615
dtxsid: DTXSID10963995
formula: C21H26Cl2O4
inchikey: PTCFDJRJOGPUFE-UHFFFAOYSA-N
norman_susdat_id: NS00007700
pubchem_cid: 3479589
smiles: CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)CCl)cc1
inchi:
InChI=1S/C21H26Cl2O4/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,24-25H,11-14H2,1-2H3


name: Artemisin
cas: 481-05-0
chebiid: CHEBI:2852
dtxsid: DTXSID80877833
formula: C15H18O4
inchikey: LUHMMHZLDLBAKX-DBIGVJDZSA-N
norman_susdat_id: NS00093648
smiles: C[C@H]1[C@H]2[C@H](OC1=O)C1=C(C)C(=O)C=C[C@]1(C)C[C@@H]2O
inchi:
InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1


name: alpha-Santonin
cas: 481-06-1
chebiid: CHEBI:16363
chemspiderid: 191779
dtxsid: DTXSID7045312
formula: C15H18O3
inchikey: XJHDMGJURBVLLE-BOCCBSBMSA-N
norman_susdat_id: NS00022216
pubchem_cid: 221071
smiles: C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C
inchi:
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1


name: (3ß,22E,24R)-stigmasta-5,22-dien-3-ol
cas: 481-16-3
chebiid: CHEBI:8334
formula: C29H48O
inchikey: HCXVJBMSMIARIN-KEJCWXRGSA-N
norman_susdat_id: NS00079506
smiles: CC[C@@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
inchi:
InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3


name: cholestane
cas: 481-21-0
chemspiderid: 21236512
dtxsid: DTXSID20880725
formula: C27H48
inchikey: XIIAYQZJNBULGD-UHFFFAOYSA-N
norman_susdat_id: NS00007297
pubchem_cid: 10202
smiles: CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C
inchi:
InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3


name: Epiandrosterone
cas: 481-29-8
chebiid: CHEBI:541975
dtxsid: DTXSID20289698
formula: C19H30O2
inchikey: QGXBDMJGAMFCBF-LUJOEAJASA-N
norman_susdat_id: NS00067046
smiles: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
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/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1


name: Epitestosterone
cas: 481-30-1
chebiid: CHEBI:42534
chemspiderid: 9789
dtxsid: DTXSID8022329
formula: C19H28O2
inchikey: MUMGGOZAMZWBJJ-KZYORJDKSA-N
norman_susdat_id: NS00008414
pubchem_cid: 10204
smiles: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O
inchi:
InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1


name: ecgonine
cas: 481-37-8
chebiid: CHEBI:176716
chemspiderid: 391305
formula: C9H15N1O3
inchikey: PHMBVCPLDPDESM-RLXKETGRSA-N
norman_susdat_id: NS00007456
pubchem_cid: 443003
smiles: CN1C2CCC1[C@H]([C@@H](O)C2)C(O)=O
inchi:
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8+/m0/s1


name: Tangeretin
cas: 481-53-8
chebiid: CHEBI:9400
chemspiderid: 61389
dtxsid: DTXSID30197417
formula: C20H20O7
inchikey: ULSUXBXHSYSGDT-UHFFFAOYSA-N
norman_susdat_id: NS00031773
pubchem_cid: 68077
smiles: COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(OC)c(OC)c2OC
inchi:
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3


name: 1,1'-Binaphthyl-4,4'-ylenediamine
cas: 481-91-4
chemspiderid: 61390
dtxsid: DTXSID20197421
formula: C20H16N2
inchikey: RZPBZEISZUFQSV-UHFFFAOYSA-N
norman_susdat_id: NS00022218
pubchem_cid: 68078
smiles: Nc1c2ccccc2c(cc1)c1c2ccccc2c(N)cc1
inchi:
InChI=1S/C20H16N2/c21-19-11-9-15(13-5-1-3-7-17(13)19)16-10-12-20(22)18-8-4-2-6-14(16)18/h1-12H,21-22H2


name: Estrone sulfate
cas: 481-97-0
chemspiderid: 23254901
dtxsid: DTXSID50891501
formula: C18H28O5S1
inchikey: UBURXZNPPNGRDO-UHFFFAOYSA-N
norman_susdat_id: NS00007088
pubchem_cid: NA
smiles: CC12CCC3C(CCC4CC(CCC34)OS(O)(=O)=O)C1CCC2=O
inchi:
InChI=1S/C18H28O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h11-16H,2-10H2,1H3,(H,20,21,22)


name: 9-Octadecenoic acid (9Z)-, 2,2-bis(hydroxymethyl)butyl ester
cas: 4813-60-9
chemspiderid: NA
dtxsid: DTXSID4063614
formula: C24H46O4
inchikey: WAZOXQOFCQKLFT-UHFFFAOYSA-N
norman_susdat_id: NS00020517
pubchem_cid: 107596
smiles: CCCCCCCC/C=CCCCCCCCC(=O)OCC(CC)(CO)CO
inchi:
InChI=1S/C24H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)28-22-24(4-2,20-25)21-26/h11-12,25-26H,3-10,13-22H2,1-2H3/b12-11-


name: N-(p-tolylsulphonyl)-L-glutamic acid
cas: 4816-80-2
formula: C12H15NO6S
inchikey: KKOZKXBAPIYWAT-JTQLQIEISA-N
norman_susdat_id: NS00045944
pubchem_cid: 2063452
smiles: O=C(O)CCC(NS(=O)(=O)C1=CC=C(C=C1)C)C(=O)O
inchi:
InChI=1/C12H15NO6S/c1-8-2-4-9(5-3-8)20(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)


name: N-tosyl-L-aspartic acid
cas: 4816-82-4
formula: C11H13NO6S
inchikey: SVCQSZKHLAERDL-VIFPVBQESA-N
norman_susdat_id: NS00082131
smiles: Cc1ccc(cc1)S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O
inchi:
InChI=1/C11H13NO6S/c1-7-2-4-8(5-3-7)19(17,18)12-9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)


name: Aleplasinin
cas: 481629-87-2
dtxsid: DTXSID80197447
formula: C28H27NO3
inchikey: HSXLMAFNWCSZGP-UHFFFAOYSA-N
norman_susdat_id: NS00070929
pubchem_cid: 10224267
smiles: Cc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1
inchi:
InChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)


name: N-Tosyl-D-aspartic acid
cas: 48176-62-1
chemspiderid: 593997
dtxsid: DTXSID70197451
formula: C11H13N1O6S1
inchikey: SVCQSZKHLAERDL-SECBINFHSA-N
norman_susdat_id: NS00031775
pubchem_cid: 681906
smiles: Cc1ccc(cc1)S(=O)(=O)N[C@H](CC(=O)O)C(=O)O
inchi:
InChI=1S/C11H13NO6S/c1-7-2-4-8(5-3-7)19(17,18)12-9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1


name: Isothipendyl
cas: 482-15-5
chebiid: CHEBI:135183
chemspiderid: 3649
dtxsid: DTXSID5048267
formula: C16H19N3S1
inchikey: OQJBSDFFQWMKBQ-UHFFFAOYSA-N
norman_susdat_id: NS00006563
pubchem_cid: 3781
smiles: CC(CN1c2ccccc2Sc2cccnc12)N(C)C
inchi:
InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3


name: byakangelicin
cas: 482-25-7
chebiid: CHEBI:3250
chemspiderid: 9796
dtxsid: DTXSID70197456
formula: C17H18O7
inchikey: PKRPFNXROFUNDE-LLVKDONJSA-N
norman_susdat_id: NS00100876
pubchem_cid: 10211
smiles: CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O
inchi:
InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1


name: Cinchonamine
cas: 482-28-0
dtxsid: DTXSID90878432
formula: C19H24N2O
inchikey: YAUKSCGKZYUZRH-LWINWCPBSA-N
norman_susdat_id: NS00042350
pubchem_cid: 20054873
smiles: OCCC=1C=2C=CC=CC2NC1C3N4CCC(C3)C(C=C)C4
inchi:
InChI=1/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2


name: Quercetin-3-glucoside
cas: 482-35-9
chemspiderid: 4527386
dtxsid: DTXSID3041110
formula: C21H20O12
inchikey: OVSQVDMCBVZWGM-UHFFFAOYSA-N
norman_susdat_id: NS00003276
pubchem_cid: 5378597
smiles: OCC1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)C(O)C(O)C1O
inchi:
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2


name: 2-(3,4-dihydroxyphenyl)-3-(ß-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
cas: 482-36-0
chebiid: CHEBI:67486
formula: C21H20O12
inchikey: OVSQVDMCBVZWGM-DTGCRPNFSA-N
norman_susdat_id: NS00079301
smiles: OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O
inchi:
InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2


name: Lespenefril
cas: 482-38-2
chebiid: CHEBI:68883
chemspiderid: 4588900
dtxsid: DTXSID90197458
formula: C27H30O14
inchikey: PUPKKEQDLNREIM-QNSQPKOQSA-N
norman_susdat_id: NS00018345
pubchem_cid: 5486199
smiles: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
inchi:
InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1


name: Afzelin
cas: 482-39-3
chebiid: CHEBI:80790
dtxsid: DTXSID50197459
formula: C21H20O10
inchikey: SOSLMHZOJATCCP-AEIZVZFYSA-N
norman_susdat_id: NS00096994
smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
inchi:
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1


name: Doisynolic acid
cas: 482-49-5
chemspiderid: 91894
dtxsid: DTXSID20275970
formula: C18H24O3
inchikey: GEGYYIFBFKSCPK-UHFFFAOYSA-N
norman_susdat_id: NS00003537
pubchem_cid: 101706
smiles: CCC1C2CCc3cc(O)ccc3C2CCC1(C)C(O)=O
inchi:
InChI=1S/C18H24O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h5,7,10,14-16,19H,3-4,6,8-9H2,1-2H3,(H,20,21)


name: Osajin
cas: 482-53-1
chebiid: CHEBI:7797
chemspiderid: 9499
formula: C25H24O5
inchikey: DCTLJGWMHPGCOS-UHFFFAOYSA-N
norman_susdat_id: NS00015839
pubchem_cid: 95168
smiles: CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC=C(C=C4)O)O)C
inchi:
InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3


name: Glycine, N,N'-1,2-cyclohexanediylbis[N-(carboxymethyl)-
cas: 482-54-2
chemspiderid: 83277
dtxsid: DTXSID80862002
formula: C14H22N2O8
inchikey: FCKYPQBAHLOOJQ-UWVGGRQHSA-N
norman_susdat_id: NS00031782
pubchem_cid: 92240
smiles: C1CC[C@@H]([C@H](C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
inchi:
InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-/m0/s1


name: Adenosine 3-phosphate 5-phosphosulfate
cas: 482-67-7
chebiid: CHEBI:17980
chemspiderid: 965
formula: C10H15N5O13P2S1
inchikey: GACDQMDRPRGCTN-KQYNXXCUSA-N
norman_susdat_id: NS00015294
pubchem_cid: 10214
smiles: O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OS(=O)(=O)O)O
inchi:
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1


name: raupin
cas: 482-68-8
chemspiderid: 4940846
formula: C19H21N2O2
inchikey: ADFKWOUMZCHRTD-ZYUBPSHWSA-O
norman_susdat_id: NS00004842
pubchem_cid: 72318
smiles: CC=C1C=[N+]2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@H]1[C@H]3CO
inchi:
InChI=1S/C19H20N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,8,12,15,17-18,20,22H,6-7,9H2,1H3/p+1/t12-,15-,17+,18+/m1/s1


name: Cryptopine
cas: 482-74-6
chemspiderid: 65491
dtxsid: DTXSID40197463
formula: C21H23N1O5
inchikey: XPOJSWHIKCNLEQ-UHFFFAOYSA-N
norman_susdat_id: NS00031783
pubchem_cid: 72616
smiles: COc1c(OC)cc2c(CCN(C)Cc3c4OCOc4ccc3CC2=O)c1
inchi:
InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3


name: a-(3,4-dimethoxyphenyl)-6,7-dimethoxyisoquinoline-1-methanol
cas: 482-76-8
dtxsid: DTXSID70964029
formula: C20H21NO5
inchikey: JJZIJKXUHDFVGX-UHFFFAOYSA-N
norman_susdat_id: NS00042267
pubchem_cid: 275192
smiles: OC(C1=NC=CC=2C=C(OC)C(OC)=CC21)C3=CC=C(OC)C(OC)=C3
inchi:
InChI=1/C20H21NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11,20,22H,1-4H3


name: Indigo dye
cas: 482-89-3
chemspiderid: 4510597
dtxsid: DTXSID3026279
formula: C16H10N2O2
inchikey: COHYTHOBJLSHDF-YPKPFQOOSA-N
norman_susdat_id: NS00002041
pubchem_cid: 5354391
smiles: O=C1C(Nc2ccccc12)=C1Nc2ccccc2C1=O
inchi:
InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13-


name: NSC697173
cas: 4822-57-5
chemspiderid: 2011410
dtxsid: DTXSID50369598
formula: C12H18N4O2S2
inchikey: JDQBDYRFPFBELI-UHFFFAOYSA-N
norman_susdat_id: NS00018240
pubchem_cid: 2729454
smiles: C(CCCCC1=NNC(=S)O1)CCCC2=NNC(=S)O2
inchi:
InChI=1S/C12H18N4O2S2/c19-11-15-13-9(17-11)7-5-3-1-2-4-6-8-10-14-16-12(20)18-10/h1-8H2,(H,15,19)(H,16,20)


name: 1-Propanone, 3-[4-(diphenylmethyl)-1-piperazinyl]-1-phenyl-
cas: 48221-27-8
dtxsid: DTXSID80360038
formula: C26H28N2O
inchikey: AVZIJOPNYHUBGV-UHFFFAOYSA-N
norman_susdat_id: NS00098011
smiles: C1CN(CCN1CCC(=O)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4
inchi:
InChI=1S/C26H28N2O/c29-25(22-10-4-1-5-11-22)16-17-27-18-20-28(21-19-27)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,26H,16-21H2


name: p,p'-Bis(undecafluorocyclohexanemethanol) pyrophosphate
cas: 48240-25-1
chemspiderid: 57523111
dtxsid: DTXSID1051307
formula: C14H6F22O7P2
inchikey: GKZGVKOYWVHHLC-UHFFFAOYSA-N
norman_susdat_id: NS00011441
pubchem_cid: 121232746
inchi:
InChI=1S/C14H6F22O7P2/c15-3(5(17,18)9(25,26)13(33,34)10(27,28)6(3,19)20)1-41-44(37,38)43-45(39,40)42-2-4(16)7(21,22)11(29,30)14(35,36)12(31,32)8(4,23)24/h1-2H2,(H,37,38)(H,39,40)

smiles:
C(C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)F)OP(=O)(O)OP(=O)(O)OCC2(C(C(C(C(C2(F)F)(F)F)(F)F)(F)F)(F)F)F


name: 4,4'-(1,2-diethylethylene)diphenyl dipropionate
cas: 4825-53-0
dtxsid: DTXSID40964036
formula: C24H30O4
inchikey: HZLYMVNJKHJFRO-UHFFFAOYSA-N
norman_susdat_id: NS00046717
pubchem_cid: 107342
smiles: O=C(OC1=CC=C(C=C1)C(CC)C(C2=CC=C(OC(=O)CC)C=C2)CC)CC
inchi:
InChI=1/C24H30O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16,21-22H,5-8H2,1-4H3


name: Ochratoxin B
cas: 4825-86-9
chebiid: CHEBI:141524
chemspiderid: 19723
dtxsid: DTXSID1075301
formula: C20H19NO6
inchikey: DAEYIVCTQUFNTM-ABAIWWIYSA-N
norman_susdat_id: NS00094943
pubchem_cid: 20966
smiles: C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1
inchi:
InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1


name: TRIMETHYLOLPROPANE TRIETHYLHEXANOATE
cas: 4826-87-3
chemspiderid: 70902
formula: C30H56O6
inchikey: HFWHTGSLDKKCMD-UHFFFAOYSA-N
norman_susdat_id: NS00014183
pubchem_cid: 78541
smiles: CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
inchi:
InChI=1S/C30H56O6/c1-5-9-12-15-18-21-27(31)34-24-30(8-4,25-35-28(32)22-19-16-13-10-6-2)26-36-29(33)23-20-17-14-11-7-3/h5-26H2,1-4H3


cas: 4827-55-8
chemspiderid: 86284
dtxsid: DTXSID20863457
formula: C25H36Cl6O4
inchikey: ONIHOIFWLALAQH-UHFFFAOYSA-N
norman_susdat_id: NS00002709
pubchem_cid: 95591
smiles: CCCCC(CC)COC(=O)C1C(C(=O)OCC(CC)CCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
name:
Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro-, 2,3-bis(2-ethylhexyl) ester

inchi:
InChI=1S/C25H36Cl6O4/c1-5-9-11-15(7-3)13-34-21(32)17-18(22(33)35-14-16(8-4)12-10-6-2)24(29)20(27)19(26)23(17,28)25(24,30)31/h15-18H,5-14H2,1-4H3


name: Clocortolone
cas: 4828-27-7
chebiid: CHEBI:59582
formula: C22H28ClFO4
inchikey: YMTMADLUXIRMGX-RFPWEZLHSA-N
norman_susdat_id: NS00045945
pubchem_cid: 5311052
smiles: O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(C(=O)CO)C4(C)CC(O)C32Cl)C
inchi:
InChI=1/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3


name: 483-04-5
cas: 483-04-5
chebiid: CHEBI:2524
chemspiderid: 390541
dtxsid: DTXSID60904151
formula: C21H24N2O3
inchikey: GRTOGORTSDXSFK-XJTZBENFSA-N
norman_susdat_id: NS00009801
pubchem_cid: 441975
smiles: COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
inchi:
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1


name: Cephaeline
cas: 483-17-0
chebiid: CHEBI:3533
formula: C28H38N2O4
inchikey: DTGZHCFJNDAHEN-OZEXIGSWSA-N
norman_susdat_id: NS00041514
pubchem_cid: 442195
smiles: OC=1C=C2C(=CC1OC)C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC
inchi:
InChI=1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3


name: Emetine
cas: 483-18-1
chebiid: CHEBI:4781
chemspiderid: 9802
dtxsid: DTXSID5022980
formula: C29H40N2O4
inchikey: AUVVAXYIELKVAI-CKBKHPSWSA-N
norman_susdat_id: NS00005212
pubchem_cid: 10219
smiles: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12
inchi:
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1


name: 2-(1,3-dihydro-3-oxo-5-sulpho-2H-indol-2-ylidene)-3-oxoindoline-5-sulphonic acid
cas: 483-20-5
formula: C16H10N2O8S2
inchikey: CFZXDJWFRVEWSR-UHFFFAOYSA-N
norman_susdat_id: NS00079710
smiles: OS(=O)(=O)c1cc2C(=O)C(Nc2cc1)=C4Nc3ccc(cc3C4=O)S(O)(=O)=O
inchi:
InChI=1/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)


name: 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methylhex-4-enoic acid
cas: 483-60-3
chebiid: CHEBI:92545
formula: C17H20O6
inchikey: HPNSFSBZBAHARI-UHFFFAOYSA-N
norman_susdat_id: NS00079436
smiles: OC(=O)CCC(C)=CCc2c(O)c1C(=O)OCc1c(C)c2OC
inchi:
InChI=1/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)


name: naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1s-cis)-
cas: 483-77-2
dtxsid: DTXSID40880702
formula: C15H22
inchikey: PGTJIOWQJWHTJJ-STQMWFEESA-N
norman_susdat_id: NS00095902
smiles: CC(C)[C@@H]1CC[C@H](C)c2ccc(C)cc12
inchi:
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1


name: Cytidylyl(5'<U+2192>3')adenosine
cas: 4833-63-0
formula: C19H25N8O11P
inchikey: NHEPQPHJXSVOGF-UHFFFAOYSA-N
norman_susdat_id: NS00047225
pubchem_cid: 98235
smiles: O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OC3C(O)C(OC3CO)N4C=NC=5C(=NC=NC54)N)C(O)C2O
inchi:
InChI=1/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)17-12(30)11(29)8(37-17)4-35-39(33,34)38-14-7(3-28)36-18(13(14)31)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)


name: Methyl (19a)-16,17-didehydro-11-methoxy-19-methyloxayohimban-16-carboxylate hydrochloride
cas: 4833-82-3
formula: C22H26N2O4.ClH
inchikey: IHPVQOSVNZAAPN-DPQYUFSSSA-N
norman_susdat_id: NS00081753
smiles: Cl.COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]12
inchi:
InChI=1/C22H26N2O4.ClH/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3;/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3;1H


name: N-benzoyl-2'-deoxycytidine
cas: 4836-13-9
dtxsid: DTXSID60964053
formula: C16H17N3O5
inchikey: MPSJHJFNKMUKCN-OUCADQQQSA-N
norman_susdat_id: NS00044998
pubchem_cid: 9797617
smiles: O=C1N=C(C=CN1C2OC(CO)C(O)C2)NC(=O)C=3C=CC=CC3
inchi:
InChI=1/C16H17N3O5/c20-9-12-11(21)8-14(24-12)19-7-6-13(18-16(19)23)17-15(22)10-4-2-1-3-5-10/h1-7,11-12,14,20-21H,8-9H2,(H,17,18,22,23)


cas: 483965-67-9
chemspiderid: 23351210
formula: C20H10Cl2N2O6S2
inchikey: DAMDOSAXJSLBLI-UHFFFAOYSA-N
norman_susdat_id: NS00005396
pubchem_cid: 92030575
smiles: ClS(=O)(=O)c1ccc2[nH]c3cc4c(cc3c(=O)c2c1)[nH]c1ccc(cc1c4=O)S(Cl)(=O)=O
name:
5,â€‹7,â€‹12,â€‹14-â€‹tetrahydro-â€‹7,â€‹14-â€‹dioxo-quino[2,â€‹3-â€‹b]â€‹acridine-â€‹2,â€‹9-â€‹disulfonyl dichloride

inchi:
InChI=1S/C20H10Cl2N2O6S2/c21-31(27,28)9-1-3-15-11(5-9)19(25)13-8-18-14(7-17(13)23-15)20(26)12-6-10(32(22,29)30)2-4-16(12)24-18/h1-8H,(H,23,25)(H,24,26)


name: 1-(4-methoxy-5-benzofuranyl)-3-phenyl-1,3-propanedione
cas: 484-33-3
chemspiderid: 57483676
formula: C18H14O4
inchikey: WHLNJDONPDFIEB-UHFFFAOYSA-N
norman_susdat_id: NS00005655
pubchem_cid: 57176015
smiles: COc1occc2c(ccc12)C(=O)CC(=O)c1ccccc1
inchi:
InChI=1S/C18H14O4/c1-21-18-15-8-7-14(13(15)9-10-22-18)17(20)11-16(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3


name: 2,4,5-Triphenylimidazole
cas: 484-47-9
chemspiderid: 9815
dtxsid: DTXSID3022039
formula: C21H16N2
inchikey: RNIPJYFZGXJSDD-UHFFFAOYSA-N
norman_susdat_id: NS00031796
pubchem_cid: 10232
smiles: [nH]1c(nc(c1c1ccccc1)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C21H16N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15H,(H,22,23)


cas: 484022-20-0
dtxsid: DTXSID30883040
norman_susdat_id: NS00109986
name:
1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-, cmpd. with 2,2'-iminobis[ethanol] (1:1)


name: 4-(Nonafluorobutoxy)butanesulfonic acid ammonium salt
cas: 484023-69-0
dtxsid: DTXSID00893398
formula: C8H12F9NO4S
inchikey: RITPSQAJCYYEAG-UHFFFAOYSA-N
norman_susdat_id: NS00108942
smiles: [NH4+].[O-]S(=O)(=O)CCCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C8H9F9O4S.H3N/c9-5(10,7(13,14)15)6(11,12)8(16,17)21-3-1-2-4-22(18,19)20;/h1-4H2,(H,18,19,20);1H3


cas: 484023-82-7
dtxsid: DTXSID60893399
formula: C9H15F9N2O7S2
inchikey: XEFXAYIWZZHNIR-UHFFFAOYSA-N
norman_susdat_id: NS00111014
smiles: [NH4+].OCCN(CC(O)CS([O-])(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
name:
2-Hydroxy-3-[(2-hydroxyethyl)[(nonafluorobutyl)sulfonyl]amino]propanesulfonic acid monoammonium salt

inchi:
InChI=1/C9H12F9NO7S2.H3N/c10-6(11,8(14,15)16)7(12,13)9(17,18)28(25,26)19(1-2-20)3-5(21)4-27(22,23)24;/h5,20-21H,1-4H2,(H,22,23,24);1H3


name: 2-Hydroxy-3-[ethyl[(nonafluorobutyl)sulfonyl]amino]propanesulfonic acid monoammonium salt
cas: 484023-83-8
dtxsid: DTXSID10893400
formula: C9H15F9N2O6S2
inchikey: COOSUDXRANCQCF-UHFFFAOYSA-N
norman_susdat_id: NS00109305
smiles: [NH4+].CCN(CC(O)CS([O-])(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C9H12F9NO6S2.H3N/c1-2-19(3-5(20)4-26(21,22)23)27(24,25)9(17,18)7(12,13)6(10,11)8(14,15)16;/h5,20H,2-4H2,1H3,(H,21,22,23);1H3


name: Ammonium 2-{[(nonafluorobutyl)sulfonyl]amino}ethanolate
cas: 484024-67-1
dtxsid: DTXSID50891127
formula: C6H9F9N2O3S
inchikey: UVASEIOPFZQHHC-UHFFFAOYSA-O
norman_susdat_id: NS00110673
smiles: [NH4+].[O-]CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C6H5F9NO3S.H3N/c7-3(8,5(11,12)13)4(9,10)6(14,15)20(18,19)16-1-2-17;/h16H,1-2H2;1H3/q-1;/p+1


name: Brucine sulphate
cas: 4845-99-2
formula: C23H26N2O4.1/2H2O4S
inchikey: JBQBSCWFZJGIQL-SUJBTXFYSA-N
norman_susdat_id: NS00081921
smiles: COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C6CN7CC[C@]4([C@@H]7C[C@H]56)c2cc1OC.OS(=O)(=O)O
inchi:
InChI=1/C23H26N2O4.H2O4S/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4)


cas: 4846-34-8
dtxsid: DTXSID50889483
formula: C38H37N3
inchikey: RJOBRLLSEIIUFB-UHFFFAOYSA-L
norman_susdat_id: NS00045661
pubchem_cid: NA
smiles: [I-].[I-].C=1C=CC2=C(C1)C(=CC=C(C=CC3=CC=[N+](C=4C=CC=CC34)CC)C5=CC=[N+](C=6C=CC=CC56)CC)C=CN2CC
name:
4,4'-[3-[(1-ethyl-4(1H)-quinolylidene)ethylidene]prop-1-ene-1,3-diyl]bis[1-ethylquinolinium] diiodide

inchi:
InChI=1/C38H37N3.2HI/c1-4-39-26-23-30(33-13-7-10-16-36(33)39)21-19-29(32-25-28-41(6-3)38-18-12-9-15-35(32)38)20-22-31-24-27-40(5-2)37-17-11-8-14-34(31)37;;/h7-28H,4-6H2,1-3H3;2*1H/q+2;;/p-2


name: Karbutilate
cas: 4849-32-5
chemspiderid: 276300
dtxsid: DTXSID0042084
formula: C14H21N3O3
inchikey: OWNAXTAAAQTBSP-UHFFFAOYSA-N
norman_susdat_id: NS00007202
pubchem_cid: 312440
smiles: CN(C)C(O)=Nc1cccc(OC(O)=NC(C)(C)C)c1
inchi:
InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)


name: Aristolochic acid C
cas: 4849-90-5
chemspiderid: 144888
dtxsid: DTXSID00197540
formula: C16H9NO7
inchikey: NBFGYDJKTHENDP-UHFFFAOYSA-N
norman_susdat_id: NS00094599
pubchem_cid: 16527
smiles: OC(=O)C1=CC2=C(OCO2)C2=C3C=C(O)C=CC3=CC(=C12)[N+]([O-])=O
inchi:
InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)


name: (S)-1,2,3,4-tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methylisoquinolin-7-ol
cas: 485-19-8
chebiid: CHEBI:16718
formula: C19H23NO4
inchikey: BHLYRWXGMIUIHG-HNNXBMFYSA-N
norman_susdat_id: NS00041820
pubchem_cid: 439653
smiles: OC1=CC(=CC=C1OC)CC2C3=CC(O)=C(OC)C=C3CCN2C
inchi:
InChI=1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3


name: Binapacryl
cas: 485-31-4
chebiid: CHEBI:83366
chemspiderid: 9817
dtxsid: DTXSID9040269
formula: C15H18N2O6
inchikey: ZRDUSMYWDRPZRM-UHFFFAOYNA-N
norman_susdat_id: NS00021171
pubchem_cid: NA
smiles: CCC(C)c1c(OC(=O)C=C(C)C)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3/t10-/m0/s1


name: DL-6,7-dimethoxy-1-((3,4-dimethoxyphenyl)methyl)-2-methylisoquinoline hydrobromide trihydrate
cas: 485-33-6
dtxsid: DTXSID60964073
formula: C21H25NO4
inchikey: UEIIEWQIMDSYAN-UHFFFAOYSA-N
norman_susdat_id: NS00041821
pubchem_cid: 334174
smiles: Br.O.O.O.O(C1=CC=C(C=C1OC)CC2C=3C=C(OC)C(OC)=CC3C=CN2C)C
inchi:
InChI=1/C21H25NO4.BrH.3H2O/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3;;;;/h6-9,11-13,17H,10H2,1-5H3;1H;3*1H2


name: Neocinchophen
cas: 485-34-7
chemspiderid: 61401
dtxsid: DTXSID2046250
formula: C19H17N1O2
inchikey: BUDBHJPMAKXMLD-UHFFFAOYSA-N
norman_susdat_id: NS00031806
pubchem_cid: 68089
smiles: CCOC(=O)c1c2cc(C)ccc2nc(c1)c1ccccc1
inchi:
InChI=1S/C19H17NO2/c1-3-22-19(21)16-12-18(14-7-5-4-6-8-14)20-17-10-9-13(2)11-15(16)17/h4-12H,3H2,1-2H3


name: Sulfachrysoidine
cas: 485-41-6
chebiid: CHEBI:135423
chemspiderid: 61402
formula: C13H13N5O4S1
inchikey: ZELCNSAUMHNSSU-ISLYRVAYSA-N
norman_susdat_id: NS00011884
pubchem_cid: NA
smiles: c1cc(ccc1/N=N/c2c(cc(cc2N)N)C(=O)O)S(=O)(=O)N
inchi:
InChI=1S/C13H13N5O4S/c14-7-5-10(13(19)20)12(11(15)6-7)18-17-8-1-3-9(4-2-8)23(16,21)22/h1-6H,14-15H2,(H,19,20)(H2,16,21,22)/b18-17+


name: Bicuculline
cas: 485-49-4
chebiid: CHEBI:3092
chemspiderid: 9820
dtxsid: DTXSID3042687
formula: C20H17N1O6
inchikey: IYGYMKDQCDOMRE-ZWKOTPCHSA-N
norman_susdat_id: NS00031807
pubchem_cid: 10237
smiles: CN1CCc2cc3c(OCO3)cc2[C@H]1[C@@H]1OC(=O)c2c3OCOc3ccc12
inchi:
InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1


name: Capnoidine
cas: 485-50-7
chebiid: CHEBI:68991
chemspiderid: 107746
dtxsid: DTXSID80197543
formula: C20H17NO6
inchikey: IYGYMKDQCDOMRE-QZTJIDSGSA-N
norman_susdat_id: NS00094803
pubchem_cid: 120698
smiles: CN1CCC2=CC3=C(OCO3)C=C2[C@@H]1[C@@H]1OC(=O)C2=C1C=CC1=C2OCO1
inchi:
InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1


name: Graveoline
cas: 485-61-0
chebiid: CHEBI:5541
chemspiderid: 314099
dtxsid: DTXSID80326593
formula: C17H13NO3
inchikey: COBBNRKBTCBWQP-UHFFFAOYSA-N
norman_susdat_id: NS00094814
pubchem_cid: 353825
smiles: CN1C2=CC=CC=C2C(=O)C=C1C1=CC2=C(OCO2)C=C1
inchi:
InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3


name: (8a,9R)-10,11-dihydrocinchonan-9-ol
cas: 485-64-3
formula: C19H24N2O
inchikey: WFJNHVWTKZUUTR-KODHJQJWSA-N
norman_susdat_id: NS00079441
smiles: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3ccnc4ccccc34
inchi:
InChI=1/C19H24N2O/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/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3


name: Cinchonidine
cas: 485-71-2
chebiid: CHEBI:3703
formula: C19H22N2O
inchikey: KMPWYEUPVWOPIM-KODHJQJWSA-N
norman_susdat_id: NS00100765
smiles: O[C@H](c2ccnc1ccccc12)[C@@H]4C[C@@H]3CC[N@]4C[C@@H]3C=C
inchi:
InChI=1/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: Adenosine 5'-phosphosulfate
cas: 485-84-7
chebiid: CHEBI:17709
chemspiderid: 9821
formula: C10H14N5O10P1S1
inchikey: IRLPACMLTUPBCL-KQYNXXCUSA-N
norman_susdat_id: NS00015211
pubchem_cid: 10238
smiles: O[C@@H]1[C@@H](COP(=O)(OS(=O)(=O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
inchi:
InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1


name: 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl[1,3]benzodioxolo[5,6-e][2]benzazecin-14(6H)-one
cas: 485-91-6
chebiid: CHEBI:17390
formula: C21H23NO5
inchikey: HYBRYAPKQCZIAE-UHFFFAOYSA-N
norman_susdat_id: NS00042269
pubchem_cid: 98570
smiles: O=C1C2=CC=3OCOC3C=C2CCN(C)CC4=C(OC)C(OC)=CC=C4C1
inchi:
InChI=1/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3


name: Quebrachamine
cas: 4850-21-9
chebiid: CHEBI:110
dtxsid: DTXSID50878438
formula: C19H26N2
inchikey: FDNDLNFGITWTOZ-LJQANCHMSA-N
norman_susdat_id: NS00045080
pubchem_cid: 92990
smiles: C=1C=CC2=C(C1)NC3=C2CCN4CCCC(C4)(CC)CC3
inchi:
InChI=1/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3


name: 9,10-Anthracenedione, 1,4-bis[[4-(1,1-dimethylethyl)phenyl]amino]-5,8-dihydroxy-
cas: 4851-50-7
chemspiderid: 70924
dtxsid: DTXSID3063623
formula: C34H34N2O4
inchikey: KWBCXNHXXWZCMM-UHFFFAOYSA-N
norman_susdat_id: NS00020652
pubchem_cid: 78564
smiles: CC(C)(C)c1ccc(Nc2ccc(Nc3ccc(cc3)C(C)(C)C)c3c2C(=O)c2c(O)ccc(O)c2C3=O)cc1
inchi:
InChI=1S/C34H34N2O4/c1-33(2,3)19-7-11-21(12-8-19)35-23-15-16-24(36-22-13-9-20(10-14-22)34(4,5)6)28-27(23)31(39)29-25(37)17-18-26(38)30(29)32(28)40/h7-18,35-38H,1-6H3


name: Procyanidin
cas: 4852-22-6
chebiid: CHEBI:166895
chemspiderid: 97011
dtxsid: DTXSID90858698
formula: C30H26O13
inchikey: HGVVOUNEGQIPMS-UHFFFAOYSA-N
norman_susdat_id: NS00001688
pubchem_cid: 107876
smiles: OC1C(O)C(OC2Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)(Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1
inchi:
InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2


name: Octakis(O-2-hydroxypropyl)sucrose
cas: 4854-90-4
dtxsid: DTXSID90964081
formula: C39H76O14
inchikey: UJQSVMJDMQHQTD-UHFFFAOYSA-N
norman_susdat_id: NS00044420
pubchem_cid: NA
smiles: OC(C)COCC1OC(OC2OC(COCC(O)C)C(OCC(O)C)C(OCC(O)C)C2OCC(O)C)(CCCCCCCCCCCC(O)C)CC1
inchi:
InChI=1/C39H76O14/c1-27(40)16-14-12-10-8-7-9-11-13-15-18-39(19-17-33(52-39)25-46-20-28(2)41)53-38-37(50-24-32(6)45)36(49-23-31(5)44)35(48-22-30(4)43)34(51-38)26-47-21-29(3)42/h27-38,40-45H,7-26H2,1-6H3


name: C.I. Acid Green 9, monosodium salt
cas: 4857-81-2
chemspiderid: NA
dtxsid: DTXSID50881402
formula: C37H37Cl1N2O6S2
inchikey: JQFWESNBXQNDBE-UHFFFAOYSA-N
norman_susdat_id: NS00013504
pubchem_cid: 87094100
smiles: CCN(Cc1cccc(c1)[S](O)(=O)=O)c2ccc(cc2)[C+](c3ccc(cc3)N(CC)Cc4cccc(c4)[S](O)(=O)=O)c5ccccc5Cl
inchi:
InChI=1S/C37H35ClN2O6S2/c1-3-39(25-27-9-7-11-33(23-27)47(41,42)43)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)38)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)48(44,45)46/h5-24H,3-4,25-26H2,1-2H3,(H-,41,42,43,44,45,46)/p+1


name: Mefenidramium metilsulfate
cas: 4858-60-0
dtxsid: DTXSID50197555
formula: C18H24NO
inchikey: GTXRVYHDUSRDFT-UHFFFAOYSA-M
norman_susdat_id: NS00045635
pubchem_cid: 71533
smiles: O=S(=O)([O-])OC.O(CC[N+](C)(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2
inchi:
InChI=1/C18H24NO.CH4O4S/c1-19(2,3)14-15-20-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-5-6(2,3)4/h4-13,18H,14-15H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1


name: Triprolidine
cas: 486-12-4
chebiid: CHEBI:84116
chemspiderid: 4445597
dtxsid: DTXSID3023718
formula: C19H22N2
inchikey: CBEQULMOCCWAQT-WOJGMQOQSA-N
norman_susdat_id: NS00008343
pubchem_cid: 5282443
smiles: Cc1ccc(cc1)C(=C/CN1CCCC1)c1ccccn1
inchi:
InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+


name: Carbinoxamine
cas: 486-16-8
chebiid: CHEBI:3398
chemspiderid: 2466
dtxsid: DTXSID4022737
formula: C16H19Cl1N2O1
inchikey: OJFSXZCBGQGRNV-UHFFFAOYSA-N
norman_susdat_id: NS00009224
pubchem_cid: 2564
smiles: CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
inchi:
InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3


name: captodiamine
cas: 486-17-9
chebiid: CHEBI:135521
chemspiderid: 9823
formula: C21H29N1S2
inchikey: IZLPZXSZLLELBJ-UHFFFAOYSA-N
norman_susdat_id: NS00007522
pubchem_cid: 10240
smiles: CCCCSc1ccc(cc1)C(SCCN(C)C)c1ccccc1
inchi:
InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3


name: Ethaverine
cas: 486-47-5
chebiid: CHEBI:94592
chemspiderid: 3165
dtxsid: DTXSID3023009
formula: C24H29N1O4
inchikey: ZOWYFYXTIWQBEP-UHFFFAOYSA-N
norman_susdat_id: NS00004322
pubchem_cid: 3280
smiles: CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
inchi:
InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3


name: Ononin
cas: 486-62-4
chebiid: CHEBI:7775
dtxsid: DTXSID70964089
formula: C22H22O9
inchikey: MGJLSBDCWOSMHL-MIUGBVLSSA-N
norman_susdat_id: NS00097646
smiles: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
inchi:
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1


name: Mersalyl acid
cas: 486-67-9
chebiid: CHEBI:6771
formula: C13H16HgNO6.H
inchikey: HQRSUIDICNOLPX-UHFFFAOYSA-M
norman_susdat_id: NS00079442
smiles: COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O
inchi:
InChI=1/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1/rC13H17HgNO6/c1-20-9(6-14-19)7-15-13(18)10-4-2-3-5-11(10)21-8-12(16)17/h2-5,9,19H,6-8H2,1H3,(H,15,18)(H,16,17)


name: [22a,25(R)]-28-acetylspirosol-5-en-3ß-yl acetate
cas: 4860-15-5
dtxsid: DTXSID00964092
formula: C31H47NO4
inchikey: PQDKMIVMXCHOLQ-UHFFFAOYSA-N
norman_susdat_id: NS00045637
pubchem_cid: NA
smiles: O=C(OC1=C2CCCCC2(C)C3CCC4(C)C(CC5OC6(NCC(CC(=O)C)CC6)C(C)C54)C3C1)C
inchi:
InChI=1/C31H47NO4/c1-18(33)14-21-9-13-31(32-17-21)19(2)28-27(36-31)16-25-22-15-26(35-20(3)34)24-8-6-7-11-29(24,4)23(22)10-12-30(25,28)5/h19,21-23,25,27-28,32H,6-17H2,1-5H3


name: Methoxy(methyl carbonato-O)magnesium
cas: 4861-79-4
formula: C3H6MgO4
inchikey: PNVKCUSCADAAMP-UHFFFAOYSA-M
norman_susdat_id: NS00081327
smiles: CO[Mg]OC(=O)OC
inchi:
InChI=1/C2H4O3.CH3O.Mg/c1-5-2(3)4;1-2;/h1H3,(H,3,4);1H3;/q;-1;+2/p-1/rC3H6MgO4/c1-6-3(5)8-4-7-2/h1-2H3


name: Dibutyl ethylhexanoyl glutamide
cas: 486455-65-6
chemspiderid: 28593276
dtxsid: DTXSID10197571
formula: C21H41N3O3
inchikey: OVUBDKNXJHOLMI-UHFFFAOYSA-N
norman_susdat_id: NS00002908
pubchem_cid: 71498798
smiles: CCCCNC(=O)CCC(NC(=O)C(CC)CCCC)C(=O)NCCCC
inchi:
InChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)


name: Sitagliptin
cas: 486460-32-6
chebiid: CHEBI:40237
chemspiderid: 3571948
dtxsid: DTXSID70197572
formula: C16H15F6N5O1
inchikey: MFFMDFFZMYYVKS-SECBINFHSA-N
norman_susdat_id: NS00000425
pubchem_cid: 4369359
smiles: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
inchi:
InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1


name: 1,3-Bis(4-hydroxyphenyl)pentane
cas: 4865-83-2
chemspiderid: 10311567
formula: C17H20O2
inchikey: BJSATMBYOOANMI-UHFFFAOYSA-N
norman_susdat_id: NS00001414
pubchem_cid: 21724982
smiles: CCC(CCc1ccc(O)cc1)c1ccc(O)cc1
inchi:
InChI=1S/C17H20O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h4-5,7-12,14,18-19H,2-3,6H2,1H3


name: Kainic acid
cas: 487-79-6
chebiid: CHEBI:31746
dtxsid: DTXSID7040526
formula: C10H15NO4
inchikey: VLSMHEGGTFMBBZ-OOZYFLPDSA-N
norman_susdat_id: NS00075498
smiles: CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
inchi:
InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1


name: AR-A014418
cas: 487021-52-3
dtxsid: DTXSID80332270
formula: C12H12N4O4S
inchikey: YAEMHJKFIIIULI-UHFFFAOYSA-N
norman_susdat_id: NS00069314
pubchem_cid: 448014
smiles: COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
inchi:
InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)


name: Camphotamide
cas: 4876-45-3
dtxsid: DTXSID40964112
formula: C10H16O4S
inchikey: QPHACUMLBDXKIF-UHFFFAOYSA-M
norman_susdat_id: NS00045146
pubchem_cid: 71830
smiles: O=C(C1=CC=C[N+](=C1)C)N(CC)CC.O=C1C(C2CCC1(C)C2(C)C)S(=O)(=O)[O-]
inchi:
InChI=1/C11H17N2O.C10H16O4S/c1-4-13(5-2)11(14)10-7-6-8-12(3)9-10;1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14/h6-9H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3,(H,12,13,14)/q+1;/p-1


name: D-fructose 1,6-bis(dihydrogen phosphate)
cas: 488-69-7
chebiid: CHEBI:28013
dtxsid: DTXSID0048347
formula: C6H14O12P2
inchikey: RNBGYGVWRKECFJ-ARQDHWQXSA-N
norman_susdat_id: NS00042852
pubchem_cid: 10267
smiles: O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
inchi:
InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)


name: (-)-Eburnamonine
cas: 4880-88-0
chebiid: CHEBI:4740
chemspiderid: 64339
dtxsid: DTXSID6045119
formula: C19H22N2O1
inchikey: WYJAPUKIYAZSEM-MOPGFXCFSA-N
norman_susdat_id: NS00003481
pubchem_cid: 71203
smiles: CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=O)C2)c1ccccc41
inchi:
InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1


name: Apovincamine
cas: 4880-92-6
chebiid: CHEBI:2787
formula: C21H24N2O2
inchikey: OZDNDGXASTWERN-CTNGQTDRSA-N
norman_susdat_id: NS00045147
pubchem_cid: 71204
smiles: O=C(OC)C1=CC2(CC)CCCN3CCC=4C=5C=CC=CC5N1C4C32
inchi:
InChI=1/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3


cas: 4882-68-2
formula: C20H29Cl2N6O2S
inchikey: COZYLWSYSIUNFG-UHFFFAOYSA-M
norman_susdat_id: NS00044450
pubchem_cid: 78592
smiles: [Cl-].O=S(=O)(C=1C=C(Cl)C(N=NC2=CC=C(C=C2)N(CC)CC[N+](N)(C)C)=CC1Cl)N(C)C
name:
1-[2-[[4-[[2,5-dichloro-4-[(dimethylamino)sulphonyl]phenyl]azo]phenyl]ethylamino]ethyl]-1,1-dimethylhydrazinium chloride

inchi:
InChI=1/C20H29Cl2N6O2S.ClH/c1-6-27(11-12-28(4,5)23)16-9-7-15(8-10-16)24-25-19-13-18(22)20(14-17(19)21)31(29,30)26(2)3;/h7-10,13-14H,6,11-12,23H2,1-5H3;1H/q+1;/p-1


cas: 4882-79-5
formula: C24H18Cl2N7O8S2
inchikey: MUBJAVMBRZLRST-WMVRFGQPSA-N
norman_susdat_id: NS00045230
pubchem_cid: 6437344
name:
5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)methylamino]phenyl]azo]-2-[2-(4-nitro-2-sulphophenyl)vinyl]benzenesulphonic acid

inchi:
InChI=1/C24H17Cl2N7O8S2/c25-23-28-22(29-24(26)30-23)13-27-16-6-8-17(9-7-16)31-32-18-5-3-14(20(11-18)42(36,37)38)1-2-15-4-10-19(33(34)35)12-21(15)43(39,40)41/h1-12,27H,13H2,(H,36,37,38)(H,39,40,41)

smiles:
O=[N+]([O-])C1=CC=C(C=CC2=CC=C(N=NC3=CC=C(C=C3)NCC=4N=C(Cl)N=C(Cl)N4)C=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O


name: 1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
cas: 4887-51-8
dtxsid: DTXSID70964125
formula: C14H19NO4
inchikey: IACNEMHLZLHRPW-UHFFFAOYSA-N
norman_susdat_id: NS00045232
pubchem_cid: 99727
smiles: O=C(O)CCCCCN1C(=O)C2CC=CCC2C1=O
inchi:
InChI=1/C14H19NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,10-11H,1-2,5-9H2,(H,16,17)


cas: 4888-90-8
dtxsid: DTXSID20964130
formula: C16H18N2O6S
inchikey: DNPOVSLJNLLGMA-UHFFFAOYSA-N
norman_susdat_id: NS00045233
pubchem_cid: NA
smiles: O=C(O)C1N2C(=O)C(NC(=O)COC=3C=CC=CC3)C2S(=O)C1(C)C
name:
[2S-(2a,5a,6ß)]-3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide

inchi:
InChI=1/C16H18N2O6S/c1-16(2)12(15(21)22)18-13(20)11(14(18)25(16)23)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)


name: Elesclomol
cas: 488832-69-5
chebiid: CHEBI:79369
dtxsid: DTXSID2042642
formula: C19H20N4O2S2
inchikey: BKJIXTWSNXCKJH-UHFFFAOYSA-N
norman_susdat_id: NS00068736
pubchem_cid: 300471
smiles: CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
inchi:
InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)


name: Tristearyl phosphate
cas: 4889-45-6
chemspiderid: 67518
dtxsid: DTXSID7063637
formula: C54H111O4P1
inchikey: FDGZUBKNYGBWHI-UHFFFAOYSA-N
norman_susdat_id: NS00014189
pubchem_cid: 74962
smiles: CCCCCCCCCCCCCCCCCCO[P](=O)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C54H111O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-59(55,57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3


cas: 489-32-7
chebiid: CHEBI:78420
chemspiderid: 65253
dtxsid: DTXSID00964133
formula: C33H40O15
inchikey: TZJALUIVHRYQQB-XLRXWWTNSA-N
norman_susdat_id: NS00014970
pubchem_cid: 5318997
name:
7-(Hexopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxyhexopyranoside (Icariin)

inchi:
InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/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)O)O)O


name: alpha-Gurjunene
cas: 489-40-7
chemspiderid: 454673
dtxsid: DTXSID0052126
formula: C15H24
inchikey: SPCXZDDGSGTVAW-UHFFFAOYSA-N
norman_susdat_id: NS00013065
pubchem_cid: 521243
smiles: C[C@@H]1CCC2C(C3=C(C)CC[C@H]13)C2(C)C
inchi:
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12?,14?/m1/s1


name: Cetraric acid
cas: 489-49-6
chebiid: CHEBI:144134
chemspiderid: 4576556
dtxsid: DTXSID10197632
formula: C20H18O9
inchikey: SPLUKWYWJOQKMJ-UHFFFAOYSA-N
norman_susdat_id: NS00022227
pubchem_cid: 5464155
smiles: CCOCc1c2OC(=O)c3c(Oc2c(C)c(C(=O)O)c1O)c(C=O)c(O)cc3C
inchi:
InChI=1S/C20H18O9/c1-4-27-7-11-15(23)14(19(24)25)9(3)16-18(11)29-20(26)13-8(2)5-12(22)10(6-21)17(13)28-16/h5-6,22-23H,4,7H2,1-3H3,(H,24,25)


cas: 489-50-9
chebiid: CHEBI:144157
formula: C22H16O12
inchikey: VEGGRTFDFMUBPD-ONEGZZNKSA-N
norman_susdat_id: NS00042897
pubchem_cid: 5317419
smiles: O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C(=C(C(=O)O)C(O)=C3COC(=O)C=CC(=O)O)C)C
name:
[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] hydrogen fumarate

inchi:
InChI=1/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)


name: 2-((3S,8S)-1,2,3,4,5,6,7,8-Octahydro-3,8-dimethylazulen-5-yl)propan-2-ol.
cas: 489-86-1
chemspiderid: 454675
formula: C15H26O1
inchikey: TWVJWDMOZJXUID-UHFFFAOYSA-N
norman_susdat_id: NS00013055
pubchem_cid: 521245
smiles: C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O
inchi:
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1


name: Estramustine phosphate
cas: 4891-15-0
chebiid: CHEBI:68643
chemspiderid: 227633
dtxsid: DTXSID7048667
formula: C23H32Cl2N1O6P1
inchikey: ADFOJJHRTBFFOF-RBRWEJTLSA-N
norman_susdat_id: NS00021174
pubchem_cid: 259329
smiles: CC12CCC3C(CCc4c3ccc(OC(=O)N(CCCl)CCCl)c4)C1CCC2OP(=O)(O)O
inchi:
InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23-/m1/s1


name: 9-chloro-6a-fluoro-11ß,21-dihydroxy-16a-methylpregna-1,4-diene-3,20-dione 21-hexanoate
cas: 4891-71-8
dtxsid: DTXSID30964141
formula: C28H38ClFO5
inchikey: MMTRTBFDFNRBQO-ANHDKODLSA-N
norman_susdat_id: NS00044471
pubchem_cid: 107603
smiles: O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(C(=O)COC(=O)CCCCC)C4(C)CC(O)C32Cl)C
inchi:
InChI=1/C28H38ClFO5/c1-5-6-7-8-24(34)35-15-22(32)25-16(2)11-18-19-13-21(30)20-12-17(31)9-10-27(20,4)28(19,29)23(33)14-26(18,25)3/h9-10,12,16,18-19,21,23,25,33H,5-8,11,13-15H2,1-4H3


name: N-[2-hydroxy-3-[(2-methyl-1-oxoallyl)oxy]propyl]-N-phenylglycine
cas: 4896-81-5
dtxsid: DTXSID30964146
formula: C15H19NO5
inchikey: GPLACOONWGSIIP-UHFFFAOYSA-N
norman_susdat_id: NS00044472
pubchem_cid: 94302
smiles: O=C(O)CN(C=1C=CC=CC1)CC(O)COC(=O)C(=C)C
inchi:
InChI=1/C15H19NO5/c1-11(2)15(20)21-10-13(17)8-16(9-14(18)19)12-6-4-3-5-7-12/h3-7,13,17H,1,8-10H2,2H3,(H,18,19)


name: 1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis(phenylamino)-, dimethyl ester
cas: 4898-58-2
chemspiderid: 70967
dtxsid: DTXSID6063640
formula: C22H22N2O4
inchikey: JAWHCRQIVXIBNR-UHFFFAOYSA-N
norman_susdat_id: NS00031841
pubchem_cid: 78610
smiles: COC(=O)C1=C(CC(=C(C1)Nc1ccccc1)C(=O)OC)Nc1ccccc1
inchi:
InChI=1S/C22H22N2O4/c1-27-21(25)17-13-20(24-16-11-7-4-8-12-16)18(22(26)28-2)14-19(17)23-15-9-5-3-6-10-15/h3-12,23-24H,13-14H2,1-2H3


name: Hexadecanamide, N-(3-aminopropyl)-
cas: 4899-97-2
chemspiderid: 70968
dtxsid: DTXSID1063641
formula: C19H40N2O1
inchikey: IHRBDIQRJRJFES-UHFFFAOYSA-N
norman_susdat_id: NS00031843
pubchem_cid: 78611
smiles: CCCCCCCCCCCCCCCC(=O)NCCCN
inchi:
InChI=1S/C19H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20/h2-18,20H2,1H3,(H,21,22)


cas: 490-17-5
dtxsid: DTXSID90883400
formula: C38H46N2O8
inchikey: BUOSLGZEBFSUDD-UHFFFAOYSA-N
norman_susdat_id: NS00043439
pubchem_cid: 12303705
smiles: O=C(OC)C1C(OC(=O)C2C(C=3C=CC=CC3)C(C(=O)OC4CC5N(C)C(CC5)C4C(=O)OC)C2C=6C=CC=CC6)CC7N(C)C1CC7
name:
Bis[2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate, stereoisomer

inchi:
InChI=1/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)34(30(33)22-13-9-6-10-14-22)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3


name: 3,4-dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyl-trideca-3,7,11-trienyl)-2H-1-benzopyran-6-ol
cas: 490-23-3
dtxsid: DTXSID50883401
formula: C28H42O2
inchikey: FGYKUFVNYVMTAM-UHFFFAOYSA-N
norman_susdat_id: NS00042898
pubchem_cid: 53798831
smiles: OC=1C=C(C=2OC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)CCC2C1C)C
inchi:
InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3


name: 5,7,8,15-Tetrahydro-4-hydroxy-3-methoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one
cas: 490-52-8
chemspiderid: 1070552
dtxsid: DTXSID90197655
formula: C20H21N1O5
inchikey: RSMSJQDBPYSXHH-UHFFFAOYSA-N
norman_susdat_id: NS00031848
pubchem_cid: 1275589
smiles: COc1c(O)c2c(CC(=O)c3c(CCN(C)C2)cc2OCOc2c3)cc1
inchi:
InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)16(22)7-12-3-4-17(24-2)20(23)15(12)10-21/h3-4,8-9,23H,5-7,10-11H2,1-2H3


name: (Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-(ß-D-glucopyranosyloxy)-7-hydroxybenzofuran-3(2H)-one
cas: 490-54-0
formula: C21H20O11
inchikey: SYRURBPRFQUYQS-RHEJLWEFSA-N
norman_susdat_id: NS00042899
pubchem_cid: 6450184
smiles: O=C1C(OC2=C(O)C(OC3OC(CO)C(O)C(O)C3O)=CC=C12)=CC4=CC=C(O)C(O)=C4
inchi:
InChI=1/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2


name: Thiamine thiazolone
cas: 490-82-4
chemspiderid: 107366
dtxsid: DTXSID40197660
formula: C12H16N4O2S1
inchikey: VXCONGLPCAPYEU-UHFFFAOYSA-N
norman_susdat_id: NS00031852
pubchem_cid: 120267
smiles: Cc1c(CCO)sc(=O)n1Cc1c(N)nc(C)nc1
inchi:
InChI=1S/C12H16N4O2S/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)


name: Hydroxytetracaine [INN:BAN:DCF]
cas: 490-98-2
chebiid: CHEBI:135162
chemspiderid: 64695
dtxsid: DTXSID60197662
formula: C15H24N2O3
inchikey: DHCUQNSUUYMFGX-UHFFFAOYSA-N
norman_susdat_id: NS00002661
pubchem_cid: 71630
smiles: CCCCNc1ccc(C(=O)OCCN(C)C)c(O)c1
inchi:
InChI=1S/C15H24N2O3/c1-4-5-8-16-12-6-7-13(14(18)11-12)15(19)20-10-9-17(2)3/h6-7,11,16,18H,4-5,8-10H2,1-3H3


name: 5-(3,5-di-sec-butylcyclopent-1-enyl)-2,3,5-trihydroxyvaleric acid
cas: 491-14-5
chebiid: CHEBI:142254
formula: C18H32O5
inchikey: RKOUCPMGBBKLNK-UHFFFAOYSA-N
norman_susdat_id: NS00042461
pubchem_cid: 92772
smiles: O=C(O)C(O)C(O)CC(O)C1=CC(CC1C(C)CC)C(C)CC
inchi:
InChI=1/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23)


name: Kaempferide
cas: 491-54-3
chebiid: CHEBI:6099
chemspiderid: 4444985
dtxsid: DTXSID9034155
formula: C16H12O6
inchikey: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
norman_susdat_id: NS00031862
pubchem_cid: 5281666
smiles: COc1ccc(cc1)c1c(O)c(=O)c2c(o1)cc(O)cc2O
inchi:
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3


name: 4',5,7-trihydroxy-3'-methoxyflavone
cas: 491-71-4
chebiid: CHEBI:16514
chemspiderid: 4444263
dtxsid: DTXSID60197687
formula: C16H12O6
inchikey: SCZVLDHREVKTSH-UHFFFAOYSA-N
norman_susdat_id: NS00031865
pubchem_cid: 5280666
smiles: COc1c(O)ccc(c1)c1cc(=O)c2c(o1)cc(O)cc2O
inchi:
InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3


name: Iridin
cas: 491-74-7
chebiid: CHEBI:5963
chemspiderid: 4445090
dtxsid: DTXSID80197689
formula: C24H26O13
inchikey: LNQCUTNLHUQZLR-OZJWLQQPSA-N
norman_susdat_id: NS00094805
pubchem_cid: 5281777
smiles: COC1=CC(=CC(O)=C1OC)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C(O)=C2C1=O
inchi:
InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1


name: Thymidine 5'-diphosphate
cas: 491-97-4
chebiid: CHEBI:18075
chemspiderid: 1092
formula: C10H16N2O11P2
inchikey: UJLXYODCHAELLY-XLPZGREQSA-N
norman_susdat_id: NS00015202
pubchem_cid: 164628
smiles: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)O)O)n1cc(C)c(nc1=O)O
inchi:
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1


name: spaglumic acid
cas: 4910-46-7
chebiid: CHEBI:73688
chemspiderid: 164080
formula: C11H16N2O8
inchikey: OPVPGKGADVGKTG-BQBZGAKWSA-N
norman_susdat_id: NS00007578
pubchem_cid: 188803
smiles: CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
inchi:
InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1


name: Dehydroemetine
cas: 4914-30-1
chebiid: CHEBI:149634
formula: C29H38N2O4
inchikey: XXLZPUYGHQWHRN-RPBOFIJWSA-N
norman_susdat_id: NS00045215
pubchem_cid: 21022
smiles: O(C=1C=C2C(=CC1OC)C(NCC2)CC3=C(CN4CCC5=CC(OC)=C(OC)C=C5C4C3)CC)C
inchi:
InChI=1/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3


name: 2,2'-thiodisuccinic acid
cas: 4917-76-4
dtxsid: DTXSID00875730
formula: C8H10O8S
inchikey: SASYRHXVHLPMQD-UHFFFAOYSA-N
norman_susdat_id: NS00045720
pubchem_cid: 107352
smiles: O=C(O)CC(SC(C(=O)O)CC(=O)O)C(=O)O
inchi:
InChI=1/C8H10O8S/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)


name: Eliglustat
cas: 491833-29-5
chemspiderid: 28475348
formula: C23H36N2O4
inchikey: FJZZPCZKBUKGGU-UHFFFAOYSA-N
norman_susdat_id: NS00040664
pubchem_cid: 23652731
smiles: CCCCCCCC(=O)NC(CN1CCCC1)C(O)c1ccc2OCCOc2c1
inchi:
InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)


name: Tcs pim-1 1
cas: 491871-58-0
chebiid: CHEBI:86453
formula: C18H11BrN2O2
inchikey: SVSYJTYGPLVUOZ-UHFFFAOYSA-N
norman_susdat_id: NS00068447
pubchem_cid: 1235170
smiles: N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)nc1O
inchi:
InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)


name: (R-(R*,R*))-2-(2,2-Dichloroacetamido)-3-hydroxy-3-(p-nitrophenyl)ethyl benzoate
cas: 492-79-5
chemspiderid: 4954569
dtxsid: DTXSID50197712
formula: C17H16Cl2N2O6
inchikey: YJEYRNJDAZUHOB-QGZVFWFLSA-N
norman_susdat_id: NS00031879
pubchem_cid: 6452128
smiles: CCOC(=O)C1=C(NC(=O)C(Cl)Cl)[C@@](O)(CC=C1)c1ccc(cc1)[N+](=O)[O-]
inchi:
InChI=1S/C17H16Cl2N2O6/c1-2-27-16(23)12-4-3-9-17(24,13(12)20-15(22)14(18)19)10-5-7-11(8-6-10)21(25)26/h3-8,14,24H,2,9H2,1H3,(H,20,22)/t17-/m1/s1


name: 3-Pentadecylcatechol
cas: 492-89-7
chebiid: CHEBI:59111
chemspiderid: 61426
dtxsid: DTXSID70197714
formula: C21H36O2
inchikey: DQTMTQZSOJMZSF-UHFFFAOYSA-N
norman_susdat_id: NS00094776
pubchem_cid: 68118
smiles: CCCCCCCCCCCCCCCC1=C(O)C(O)=CC=C1
inchi:
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3


name: Aspidospermidine-3-carboxylic acid, 2,3-didehydro-, methyl ester, (5a,12ß,19a)-
cas: 492-26-3
formula: C21H26N2O2
inchikey: GIGFIWJRTMBSRP-PCCBWWKXSA-N
norman_susdat_id: NS00082011
smiles: CC[C@@]12CCCN3CC[C@]4([C@H]13)C(=C(C2)C(=O)OC)Nc5ccccc45
inchi:
InChI=1/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3


name: N-acetyl-N'-(2,3-dihydro-2-phenyl-4H-1-benzopyran-4-ylidene)acetohydrazide
cas: 4924-22-5
formula: C19H18N2O3
inchikey: UNGWSRDLOLQJGX-UHFFFAOYSA-N
norman_susdat_id: NS00045721
pubchem_cid: 107353
smiles: O=C(N(N=C1C=2C=CC=CC2OC(C=3C=CC=CC3)C1)C(=O)C)C
inchi:
InChI=1/C19H18N2O3/c1-13(22)21(14(2)23)20-17-12-19(15-8-4-3-5-9-15)24-18-11-7-6-10-16(17)18/h3-11,19H,12H2,1-2H3


name: 3beta,17-Dihydroxy-16alpha-methylpregn-5-en-20-one
cas: 4927-26-8
chemspiderid: 96800
dtxsid: DTXSID60197748
formula: C22H34O3
inchikey: MDCCMZGGNCMFPQ-HQURQYGRSA-N
norman_susdat_id: NS00031877
pubchem_cid: 107608
smiles: C[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)C
inchi:
InChI=1S/C22H34O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h5,13,16-19,24-25H,6-12H2,1-4H3/t13-,16+,17-,18+,19+,20?,21+,22+/m1/s1


name: Methyl red
cas: 493-52-7
chebiid: CHEBI:49770
chemspiderid: 9881
dtxsid: DTXSID1042154
formula: C15H15N3O2
inchikey: CEQFOVLGLXCDCX-WUKNDPDISA-N
norman_susdat_id: NS00014994
pubchem_cid: NA
smiles: CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C
inchi:
InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+


name: Bialamicol
cas: 493-75-4
chebiid: CHEBI:135712
chemspiderid: 9882
dtxsid: DTXSID60197763
formula: C28H40N2O2
inchikey: DQNIWUUHJSXGHW-UHFFFAOYSA-N
norman_susdat_id: NS00007654
pubchem_cid: 10304
smiles: CCN(CC)Cc1cc(cc(CC=C)c1O)-c1cc(CC=C)c(O)c(CN(CC)CC)c1
inchi:
InChI=1S/C28H40N2O2/c1-7-13-21-15-23(17-25(27(21)31)19-29(9-3)10-4)24-16-22(14-8-2)28(32)26(18-24)20-30(11-5)12-6/h7-8,15-18,31-32H,1-2,9-14,19-20H2,3-6H3


name: Propanocaine
cas: 493-76-5
formula: C20H25NO2
inchikey: VPRGXNLHFBBDFS-UHFFFAOYSA-N
norman_susdat_id: NS00042942
pubchem_cid: 71631
smiles: O=C(OC(C=1C=CC=CC1)CCN(CC)CC)C=2C=CC=CC2
inchi:
InChI=1/C20H25NO2/c1-3-21(4-2)16-15-19(17-11-7-5-8-12-17)23-20(22)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3


name: Histapyrrodine [INN:DCF]
cas: 493-80-1
chebiid: CHEBI:135164
chemspiderid: 61430
dtxsid: DTXSID20197764
formula: C19H24N2
inchikey: MXHODDGKGSGCDI-UHFFFAOYSA-N
norman_susdat_id: NS00002689
pubchem_cid: 68122
smiles: C(CN1CCCC1)N(Cc1ccccc1)c1ccccc1
inchi:
InChI=1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2


name: 7,12-diethyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acid
cas: 493-90-3
formula: C34H44N4O4
inchikey: JWGGQDDFJIMHMT-UHFFFAOYSA-N
norman_susdat_id: NS00042937
pubchem_cid: NA
smiles: O=C(O)CCC=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C)CC)C(=C3C)CC)C1C
inchi:
InChI=1/C34H36N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16H,7-12H2,1-6H3,(H,39,40)(H,41,42)


name: Savinin
cas: 493-95-8
chemspiderid: 89371
formula: C20H16O6
inchikey: CMJGAYUQSLJSCR-UHFFFAOYSA-N
norman_susdat_id: NS00067890
pubchem_cid: 5281867
inchi:
InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2


name: Ethyl octadeca-5,9,12-trienoate
cas: 493015-74-0
chemspiderid: 21467697
dtxsid: DTXSID70694031
formula: C20H34O2
inchikey: VNRWOSFYACMRHX-UCVSHGSNSA-N
norman_susdat_id: NS00018690
pubchem_cid: 35027734
smiles: CCCCCC=CCC=CCCC=CCCCC(=O)OCC
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/h8-9,11-12,15-16H,3-7,10,13-14,17-19H2,1-2H3/b9-8-,12-11-,16-15-


name: Methyl 5-oxo-L-prolinate
cas: 4931-66-2
chemspiderid: 68939
dtxsid: DTXSID00197767
formula: C17H14F3N3S2
inchikey: HQGPKMSGXAUKHT-BYPYZUCNSA-N
norman_susdat_id: NS00031891
pubchem_cid: 78646
smiles: CN=C(Nc1cc(ccc1)C(F)(F)F)SCc1ccc(cc1)N=C=S
inchi:
InChI=1S/C17H14F3N3S2/c1-21-16(23-15-4-2-3-13(9-15)17(18,19)20)25-10-12-5-7-14(8-6-12)22-11-24/h2-9H,10H2,1H3,(H,21,23)


name: Octadecyl 5-oxo-L-prolinate
cas: 4931-72-0
chemspiderid: 96803
dtxsid: DTXSID20197769
formula: C23H43N1O3
inchikey: SJRXYWPYOIFJED-NRFANRHFSA-N
norman_susdat_id: NS00031893
pubchem_cid: 107611
smiles: CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
inchi:
InChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23(26)21-18-19-22(25)24-21/h21H,2-20H2,1H3,(H,24,25)/t21-/m0/s1


name: Dodecaethoxypentasiloxane
cas: 4935-68-6
dtxsid: DTXSID0063652
formula: C24H60O16Si5
inchikey: XGNHNODGNBXORF-UHFFFAOYSA-N
norman_susdat_id: NS00045218
pubchem_cid: 78648
smiles: O(CC)[Si](OCC)(OCC)O[Si](OCC)(OCC)O[Si](OCC)(OCC)O[Si](OCC)(OCC)O[Si](OCC)(OCC)OCC
inchi:
InChI=1/C24H60O16Si5/c1-13-25-41(26-14-2,27-15-3)37-43(31-19-7,32-20-8)39-45(35-23-11,36-24-12)40-44(33-21-9,34-22-10)38-42(28-16-4,29-17-5)30-18-6/h13-24H2,1-12H3


name: 5-phenyl-2,3,7-tris(phenylamino)phenazinium chloride
cas: 4935-81-3
dtxsid: DTXSID20964216
formula: C36H28N5
inchikey: QEUAIXPHEOFATM-UHFFFAOYSA-N
norman_susdat_id: NS00045277
pubchem_cid: 6452130
smiles: [Cl-].N=1C=2C=CC(=CC2[N+](C=3C=CC=CC3)=C4C=C(NC=5C=CC=CC5)C(=CC14)NC=6C=CC=CC6)NC=7C=CC=CC7
inchi:
InChI=1/C36H27N5.ClH/c1-5-13-26(14-6-1)37-29-21-22-31-35(23-29)41(30-19-11-4-12-20-30)36-25-33(39-28-17-9-3-10-18-28)32(24-34(36)40-31)38-27-15-7-2-8-16-27;/h1-25H,(H2,37,38,39,40);1H


name: 5-phenyl-2,3,7,8-tetrakis(phenylamino)phenazinium chloride
cas: 4935-82-4
dtxsid: DTXSID80964217
formula: C42H33N6
inchikey: PFMDTQAXUAHESB-UHFFFAOYSA-N
norman_susdat_id: NS00045662
pubchem_cid: 6452131
inchi:
InChI=1/C42H32N6.ClH/c1-6-16-30(17-7-1)43-35-26-39-41(28-37(35)45-32-20-10-3-11-21-32)48(34-24-14-5-15-25-34)42-29-38(46-33-22-12-4-13-23-33)36(27-40(42)47-39)44-31-18-8-2-9-19-31;/h1-29H,(H3,43,44,45,46,47);1H

smiles:
[Cl-].N=1C=2C=C(NC=3C=CC=CC3)C(=CC2[N+](C=4C=CC=CC4)=C5C=C(NC=6C=CC=CC6)C(=CC15)NC=7C=CC=CC7)NC=8C=CC=CC8


name: Melarsoprol
cas: 494-79-1
chebiid: CHEBI:6729
formula: C12H15AsN6OS2
inchikey: JCYZMTMYPZHVBF-UHFFFAOYSA-N
norman_susdat_id: NS00080111
smiles: Nc1nc(N)nc(Nc2ccc(cc2)[As]3SCC(CO)S3)n1
inchi:
InChI=1/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)


name: Cyclohexanecarboxylic acid
cas: 494211-80-2
formula: C7H11NO6
inchikey: WASIBXJFRXJWAR-GKQOBJDDSA-N
norman_susdat_id: NS00098849
pubchem_cid: 9584748
smiles: O=C(O)[C@]1(O)C/C(=NO)[C@@H](O)[C@H](O)C1
inchi:
InChI=1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,7+/m1/s1


name: Bamipine
cas: 4945-47-5
chebiid: CHEBI:135165
chemspiderid: 65061
dtxsid: DTXSID5057751
formula: C19H24N2
inchikey: VZSXTYKGYWISGQ-UHFFFAOYSA-N
norman_susdat_id: NS00004206
pubchem_cid: 72075
smiles: CN1CCC(CC1)N(Cc1ccccc1)c1ccccc1
inchi:
InChI=1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3


name: 1-Anilino-2-methyl-9,10-anthraquinone
cas: 4947-27-7
chemspiderid: 19807
dtxsid: DTXSID50197797
formula: C21H15N1O2
inchikey: KESAQCMKDBKYJD-UHFFFAOYSA-N
norman_susdat_id: NS00031903
pubchem_cid: 21062
smiles: Cc1c(Nc2ccccc2)c2c(cc1)C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C21H15NO2/c1-13-11-12-17-18(19(13)22-14-7-3-2-4-8-14)21(24)16-10-6-5-9-15(16)20(17)23/h2-12,22H,1H3


name: Penflufen
cas: 494793-67-8
chebiid: CHEBI:83134
dtxsid: DTXSID9058107
formula: C18H24FN3O
inchikey: GOFJDXZZHFNFLV-UHFFFAOYSA-N
norman_susdat_id: NS00066828
pubchem_cid: 11674113
smiles: CC(C)CC(C)C1=CC=CC=C1N=C(O)C1=C(F)N(C)N=C1C
inchi:
InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23)


name: 4-[3-(Perfluorooctyl)-1-propyloxy]benzaldehyde
cas: 494798-73-1
dtxsid: DTXSID30478718
formula: C18H11F17O2
inchikey: KOLANEVLEDPTQG-UHFFFAOYSA-N
norman_susdat_id: NS00109873
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)CCCOC1=CC=C(C=O)C=C1
inchi:
InChI=1S/C18H11F17O2/c19-11(20,6-1-7-37-10-4-2-9(8-36)3-5-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,8H,1,6-7H2


name: C.I. Pigment Red 149
cas: 4948-15-6
chemspiderid: 56322
dtxsid: DTXSID4052130
formula: C40H26N2O4
inchikey: FDXVHZCFTCIKDD-UHFFFAOYSA-N
norman_susdat_id: NS00005081
pubchem_cid: 62555
smiles: Cc1cc(C)cc(c1)-n1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(-c1cc(C)cc(C)c1)c5=O
inchi:
InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3


cas: 495-54-5
chemspiderid: 20473835
formula: C12H12N4
inchi: InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2
inchikey: IWRVPXDHSLTIOC-UHFFFAOYSA-N
norman_susdat_id: NS00073827
pubchem_cid: 10317
smiles: Nc1ccc(N=Nc2ccccc2)c(N)c1
name:
2,4-diaminoazobenzene;4-phenylazo-benzene-1,3-diamine;1,3-benzenediamine, 4-(phenylazo)-;4-(phenylazo)benzene-1,3-diamine;4-(phenyldiazenyl)benzene-1,3-diamine;mphenylenediamine,4(phenylazo),andits salts,whenusedasasubstanceinhair dye products;chrysoidine free base;4-(phenylazo)-m-phenylenediamine


name: Zingiberene
cas: 495-60-3
chebiid: CHEBI:10115
chemspiderid: 83751
dtxsid: DTXSID00197808
formula: C15H24
inchikey: KKOXKGNSUHTUBV-LSDHHAIUSA-N
norman_susdat_id: NS00022237
pubchem_cid: 92776
smiles: C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1
inchi:
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1


name: Methysticin
cas: 495-85-2
chemspiderid: 4444889
dtxsid: DTXSID5033674
formula: C15H14O5
inchikey: GTEXBOVBADJOQH-DUXPYHPUSA-N
norman_susdat_id: NS00015454
pubchem_cid: 5899068
smiles: COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
inchi:
InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+


name: Hydroxystilbamidine
cas: 495-99-8
dtxsid: DTXSID80873552
formula: C16H16N4O
inchikey: TUESWZZJYCLFNL-DAFODLJHSA-N
norman_susdat_id: NS00068074
smiles: N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1
inchi:
InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/b4-1+


cas: 4952-56-1
formula: C33H52O4
inchikey: VMOZFSWFUBLCNN-AAPULDEBSA-N
norman_susdat_id: NS00073135
pubchem_cid: 16394575
name:
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,?.0?,?.0¹³,¹?]icosan]-18'-en-16'-yl hexanoate

inchi:
InChI=1S/C33H52O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h10,21-22,24-28,30H,6-9,11-20H2,1-5H3/t21-,22+,24+,25-,26+,27+,28+,30+,31+,32+,33-/m1/s1

smiles:
CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1


name: Saroglitazar
cas: 495399-09-2
chebiid: CHEBI:134708
dtxsid: DTXSID10197819
formula: C25H29NO4S
inchikey: MRWFZSLZNUJVQW-DEOSSOPVSA-N
norman_susdat_id: NS00073432
pubchem_cid: 60151560
smiles: CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
inchi:
InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1


name: Estra-1,3,5(10)-triene-3,17ß-diol 17-acetate 3-benzoate
cas: 4954-17-0
dtxsid: DTXSID30964247
formula: C27H30O4
inchikey: CRJBVQYNQZNAOQ-RYIFMDQWSA-N
norman_susdat_id: NS00045679
pubchem_cid: 107615
smiles: O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC(=O)C)CCC34)C=5C=CC=CC5
inchi:
InChI=1/C27H30O4/c1-17(28)30-25-13-12-24-23-10-8-19-16-20(31-26(29)18-6-4-3-5-7-18)9-11-21(19)22(23)14-15-27(24,25)2/h3-7,9,11,16,22-25H,8,10,12-15H2,1-2H3


name: Isononyl anthranilate
cas: 49553-64-2
chemspiderid: 4954575
dtxsid: DTXSID20197825
formula: C16H25N1O2
inchikey: QVRHULGJFPSMPU-UHFFFAOYSA-N
norman_susdat_id: NS00031906
pubchem_cid: 6452134
smiles: CC(C)CCCCCCOC(=O)c1ccccc1N
inchi:
InChI=1S/C16H25NO2/c1-13(2)9-5-3-4-8-12-19-16(18)14-10-6-7-11-15(14)17/h6-7,10-11,13H,3-5,8-9,12,17H2,1-2H3


name: POLYGLYCERYL-2 OLEATE
cas: 49553-76-6
chemspiderid: 4954576
formula: C24H46O6
inchikey: PVTCPBFBMLIOTI-KTKRTIGZSA-N
norman_susdat_id: NS00013983
pubchem_cid: 6452135
smiles: CCCCCCCCC=C/CCCCCCCC(=O)OC(O)CCOCCC(O)O
inchi:
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)30-24(28)19-21-29-20-18-22(25)26/h9-10,22,24-26,28H,2-8,11-21H2,1H3/b10-9-


name: 1,4:3,6-Dianhydro-D-glucitol didodecanoate
cas: 49555-48-8
chemspiderid: 8919637
dtxsid: DTXSID00197828
formula: C30H54O6
inchikey: PVLSEUVJZATYSQ-HCTWMNLQSA-N
norman_susdat_id: NS00031907
pubchem_cid: 56841638
smiles: CCCCCCCCCCCC(=O)OC1COC2C(COC12)OC(=O)CCCCCCCCCCC
inchi:
InChI=1S/C30H54O6/c1-3-5-7-9-11-13-15-17-19-21-27(31)35-25-23-33-30-26(24-34-29(25)30)36-28(32)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26+,29-,30-/m0/s1


name: N-(Aminocarbonyl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-3-carboxamide
cas: 49556-25-4
chemspiderid: 4954579
dtxsid: DTXSID60197829
formula: C15H17N3O4
inchikey: RGVDWMORKKYCMS-UHFFFAOYSA-N
norman_susdat_id: NS00031908
pubchem_cid: 6452138
smiles: CCN(CC)c1ccc2cc(C(=O)NC(=O)N)c(=O)oc2c1
inchi:
InChI=1S/C15H17N3O4/c1-3-18(4-2)10-6-5-9-7-11(13(19)17-15(16)21)14(20)22-12(9)8-10/h5-8H,3-4H2,1-2H3,(H3,16,17,19,21)


name: Benzene-1,2,4-tricarboxylic acid, compound with 2-methyl-1H-imidazole-1-propiononitrile (1:1)
cas: 49556-76-5
formula: C9H6O6.C7H9N3
inchikey: NHUQJARJAUICDR-UHFFFAOYSA-N
norman_susdat_id: NS00089105
smiles: Cc1nccn1CCC#N.OC(=O)c2ccc(C(=O)O)c(c2)C(=O)O
inchi:
InChI=1/C9H6O6.C7H9N3/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;1-7-9-4-6-10(7)5-2-3-8/h1-3H,(H,10,11)(H,12,13)(H,14,15);4,6H,2,5H2,1H3


name: Glycyl-histidyl-lysine
cas: 49557-75-7
chebiid: CHEBI:75430
dtxsid: DTXSID30197831
formula: C14H24N6O4
inchikey: MVORZMQFXBLMHM-QWRGUYRKSA-N
norman_susdat_id: NS00070865
pubchem_cid: 73587
smiles: NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)/N=C(O)CN)C(=O)O
inchi:
InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1


name: Estradiol enanthate
cas: 4956-37-0
chebiid: CHEBI:135604
chemspiderid: 19815
dtxsid: DTXSID3023001
formula: C25H36O3
inchikey: RFWTZQAOOLFXAY-BZDYCCQFSA-N
norman_susdat_id: NS00031911
pubchem_cid: 21070
smiles: CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C
inchi:
InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1


name: Fenofibrate
cas: 49562-28-9
chebiid: CHEBI:5001
chemspiderid: 3222
dtxsid: DTXSID2029874
formula: C20H21Cl1O4
inchikey: YMTINGFKWWXKFG-UHFFFAOYSA-N
norman_susdat_id: NS00000285
pubchem_cid: 3339
smiles: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
inchi:
InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3


name: Fazadinium bromide
cas: 49564-56-9
dtxsid: DTXSID4023040
formula: C28H24N6
inchikey: LBOZSXSPRGACHC-UHFFFAOYSA-L
norman_susdat_id: NS00059328
pubchem_cid: 135021
smiles: [Br-].[Br-].N(=NN1C=2C=CC=C[N+]2C(=C1C=3C=CC=CC3)C)N4C=5C=CC=C[N+]5C(=C4C=6C=CC=CC6)C
inchi:
InChI=1/C28H24N6.2BrH/c1-21-27(23-13-5-3-6-14-23)33(25-17-9-11-19-31(21)25)29-30-34-26-18-10-12-20-32(26)22(2)28(34)24-15-7-4-8-16-24;;/h3-20H,1-2H3;2*1H/q+2;;/p-2


name: (3,3-diphenylpropyl)[3-(phenylthio)propyl]ammonium chloride
cas: 49566-00-9
dtxsid: DTXSID60964270
formula: C24H27NS
inchikey: SFYVRUBKBDKDBR-UHFFFAOYSA-N
norman_susdat_id: NS00057870
pubchem_cid: 65812
smiles: [Cl-].S(C=1C=CC=CC1)CCC[NH2+]CCC(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C24H27NS.ClH/c1-4-11-21(12-5-1)24(22-13-6-2-7-14-22)17-19-25-18-10-20-26-23-15-8-3-9-16-23;/h1-9,11-16,24-25H,10,17-20H2;1H


name: Benzene-1,2,4-tricarboxylic acid, compound with 2-ethyl-4-methyl-1H-imidazole-1-propiononitrile
cas: 49577-59-5
formula: C9H13N3.xC9H6O6
inchikey: TTXQVPHOARHATA-UHFFFAOYSA-N
norman_susdat_id: NS00089106
smiles: CCc1nc(C)cn1CCC#N.OC(=O)c2ccc(C(=O)O)c(c2)C(=O)O
inchi:
InChI=1/C9H13N3.C9H6O6/c1-3-9-11-8(2)7-12(9)6-4-5-10;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h7H,3-4,6H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15)


cas: 49586-46-1
dtxsid: DTXSID50964284
formula: C16H16N2O5S
inchikey: PHIMLNXVWFHTLQ-UHFFFAOYSA-N
norman_susdat_id: NS00058273
pubchem_cid: 4527969
smiles: O=C(O)C1=C(C)CS(=O)C2N1C(=O)C2NC(=O)CC=3C=CC=CC3
name:
[6R-(6a,7ß)]-3-methyl-8-oxo-7-(phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5-oxide

inchi:
InChI=1/C16H16N2O5S/c1-9-8-24(23)15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)


name: 7-Aminoclonazepam
cas: 4959-17-5
chebiid: CHEBI:143344
chemspiderid: 163665
dtxsid: DTXSID90197913
formula: C15H12Cl1N3O1
inchikey: HEFRPWRJTGLSSV-UHFFFAOYSA-N
norman_susdat_id: NS00010449
pubchem_cid: 188298
smiles: c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)N)Cl
inchi:
InChI=1S/C15H12ClN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20)


name: (R)-2,4-dihydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethylbutyramide
cas: 496-65-1
chebiid: CHEBI:16753
formula: C11H22N2O4S
inchikey: ZNXZGRMVNNHPCA-VIFPVBQESA-N
norman_susdat_id: NS00043525
pubchem_cid: 439322
smiles: O=C(NCCS)CCNC(=O)C(O)C(C)(C)CO
inchi:
InChI=1/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)


name: 2,2,3,3,4,4,4-Heptafluoro-1-phenylbutyl hydrogen phenylphosphonate
cas: 496032-46-3
dtxsid: DTXSID10896719
formula: C16H12F7O3P
inchikey: WQPHWZFYAVBLJS-UHFFFAOYSA-N
norman_susdat_id: NS00109449
smiles: OP(=O)(OC(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
inchi:
InChI=1/C16H12F7O3P/c17-14(18,15(19,20)16(21,22)23)13(11-7-3-1-4-8-11)26-27(24,25)12-9-5-2-6-10-12/h1-10,13H,(H,24,25)


name: 2-{4-[(4-Fluorophenyl)methyl]piperidin-1-yl}-N-(2-hydroxy-1,3-benzoxazol-6-yl)-2-oxoacetamide
cas: 496054-87-6
dtxsid: DTXSID80964297
formula: C21H20FN3O4
inchikey: GKGRZLGAQZPEHO-UHFFFAOYSA-N
norman_susdat_id: NS00071811
pubchem_cid: 10200813
smiles: O=C(Nc1ccc2nc(O)oc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
inchi:
InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)


name: 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepin-2-one
cas: 49606-44-2
dtxsid: DTXSID30197932
formula: C17H11ClF4N2O
inchikey: YFSXBSRGIRSXAD-UHFFFAOYSA-N
norman_susdat_id: NS00057429
pubchem_cid: 93250
smiles: O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3F)CC(F)(F)F
inchi:
InChI=1/C17H11ClF4N2O/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2


name: Dimethyl 4,4'-methylenebis[3-methoxy-2-naphthoate]
cas: 49609-90-7
dtxsid: DTXSID90197933
formula: C27H24O6
inchikey: AUUMFIMNKQXRBY-UHFFFAOYSA-N
norman_susdat_id: NS00057871
pubchem_cid: 6452145
smiles: O=C(OC)C1=CC=2C=CC=CC2C(=C1OC)CC3=C(OC)C(=CC=4C=CC=CC43)C(=O)OC
inchi:
InChI=1/C27H24O6/c1-30-24-20(18-11-7-5-9-16(18)13-22(24)26(28)32-3)15-21-19-12-8-6-10-17(19)14-23(25(21)31-2)27(29)33-4/h5-14H,15H2,1-4H3


name: Sodium 3-(benzothiazol-2-ylthio)propanesulphonate
cas: 49625-94-7
dtxsid: DTXSID7068500
formula: C10H11NO3S3
inchikey: VRKNGZAPJYUNSN-UHFFFAOYSA-M
norman_susdat_id: NS00057430
pubchem_cid: NA
smiles: [Na+].O=S(=O)([O-])CCCSC1=NC=2C=CC=CC2S1
inchi:
InChI=1/C10H11NO3S3.Na/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10;/h1-2,4-5H,3,6-7H2,(H,12,13,14);/q;+1/p-1


name: Sulindac sulfide
cas: 49627-27-2
chemspiderid: 4509492
dtxsid: DTXSID0049078
formula: C20H17F1O2S1
inchikey: LFWHFZJPXXOYNR-RQZCQDPDSA-N
norman_susdat_id: NS00015433
pubchem_cid: 6034911
smiles: CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O
inchi:
InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+


name: Benzenamine, 4,4'-[[(4-methylphenyl)sulfonyl]methylene]bis[N,N-dimethyl-
cas: 49630-05-9
chemspiderid: 149322
dtxsid: DTXSID2068501
formula: C24H28N2O2S1
inchikey: NXSOUJMPYKVUMX-UHFFFAOYSA-N
norman_susdat_id: NS00031921
pubchem_cid: 170795
smiles: CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)S(=O)(=O)c1ccc(C)cc1
inchi:
InChI=1S/C24H28N2O2S/c1-18-6-16-23(17-7-18)29(27,28)24(19-8-12-21(13-9-19)25(2)3)20-10-14-22(15-11-20)26(4)5/h6-17,24H,1-5H3


name: Tetrapentylammonium chloride
cas: 4965-17-7
formula: C20H44N.Cl
inchikey: SXAWRMKQZKPHNJ-UHFFFAOYSA-M
norman_susdat_id: NS00081250
smiles: [Cl-].CCCCC[N+](CCCCC)(CCCCC)CCCCC
inchi:
InChI=1/C20H44N.ClH/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1


name: Bryodulcosigenin
cas: 4965-97-3
chebiid: CHEBI:3198
chemspiderid: 390400
dtxsid: DTXSID10331635
formula: C30H50O4
inchikey: FPMQKXQOBKDVHF-ZGUWQJCPSA-N
norman_susdat_id: NS00094634
pubchem_cid: 441813
smiles: C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
inchi:
InChI=1S/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24?,28+,29-,30+/m1/s1


name: 1,5-Naphthalenedisulfonamide
cas: 49650-84-2
chemspiderid: 86877
dtxsid: DTXSID7068502
formula: C10H10N2O4S2
inchikey: UGTLNJSCSSEXDI-UHFFFAOYSA-N
norman_susdat_id: NS00031925
pubchem_cid: 96237
smiles: NS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)N
inchi:
InChI=1S/C10H10N2O4S2/c11-17(13,14)9-5-1-3-7-8(9)4-2-6-10(7)18(12,15)16/h1-6H,(H2,11,13,14)(H2,12,15,16)


name: 9,10-Anthracenedione, 2-[[4-(phenylmethyl)phenyl]methyl]-
cas: 49658-24-4
chemspiderid: 149325
dtxsid: DTXSID7068504
formula: C28H20O2
inchikey: YEQYGMGQQWXARK-UHFFFAOYSA-N
norman_susdat_id: NS00031930
pubchem_cid: 170798
smiles: O=C1c2c(cccc2)C(=O)c2c1ccc(Cc1ccc(Cc3ccccc3)cc1)c2
inchi:
InChI=1S/C28H20O2/c29-27-23-8-4-5-9-24(23)28(30)26-18-22(14-15-25(26)27)17-21-12-10-20(11-13-21)16-19-6-2-1-3-7-19/h1-15,18H,16-17H2


cas: 49658-80-2
chemspiderid: 4954589
dtxsid: DTXSID70197956
formula: C45H26Cl1N7O6
inchikey: ITFSHPJCGBGLHV-UHFFFAOYSA-N
norman_susdat_id: NS00031931
pubchem_cid: 6452148
name:
N,N'-((6-Chloro-1,3,5-triazine-2,4-diyl)bis(imino(9,10-dihydro-9,10-dioxoanthracene-5,1-diyl)))bis(benzamide)

inchi:
InChI=1S/C45H26ClN7O6/c46-43-51-44(49-31-21-9-17-27-35(31)39(56)25-15-7-19-29(33(25)37(27)54)47-41(58)23-11-3-1-4-12-23)53-45(52-43)50-32-22-10-18-28-36(32)40(57)26-16-8-20-30(34(26)38(28)55)48-42(59)24-13-5-2-6-14-24/h1-22H,(H,47,58)(H,48,59)(H2,49,50,51,52,53)

smiles:
Clc1nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)n1


name: Zinc chromate hydroxide (Zn5(CrO4)(OH)8)
cas: 49663-84-5
dtxsid: DTXSID30197957
formula: CrH8O12Zn5
inchi: InChI=1S/Cr.8H2O.4O.5Zn/h;8*1H2;;;;;;;;;/q;;;;;;;;;;;2*-1;5*+2/p-8
inchikey: NIGQUPUVERYFKP-UHFFFAOYSA-F
norman_susdat_id: NS00075859
smiles:
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Zn++].[Zn++].[Zn++].[Zn++].[Zn++].[O-][Cr]([O-])(=O)=O


name: 1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepinium chloride
cas: 49663-94-7
dtxsid: DTXSID60964331
formula: C16H23N2
inchikey: CIIDVPBPKJUNNK-UHFFFAOYSA-M
norman_susdat_id: NS00057874
pubchem_cid: 6452152
smiles: [Cl-].C=1C=CC(=CC1)CN2C3=[N+](CCC2)CCCCC3
inchi:
InChI=1/C16H23N2.ClH/c1-3-8-15(9-4-1)14-18-13-7-12-17-11-6-2-5-10-16(17)18;/h1,3-4,8-9H,2,5-7,10-14H2;1H/q+1;/p-1


name: L-lysine, compound with S-(carboxymethyl)-L-cysteine (1:1)
cas: 49673-81-6
formula: C6H14N2O2.C5H9NO4S
inchikey: CAFFDLLCCJSANI-RVZXSAGBSA-N
norman_susdat_id: NS00089072
smiles: NCCCC[C@H](N)C(=O)O.OC(=O)CN[C@@H](CS)C(=O)O
inchi:
InChI=1/C6H14N2O2.C5H9NO4S/c7-4-2-1-3-5(8)6(9)10;7-4(8)1-6-3(2-11)5(9)10/h5H,1-4,7-8H2,(H,9,10);3,6,11H,1-2H2,(H,7,8)(H,9,10)


name: Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylidenebutanedioate
cas: 49676-56-4
dtxsid: DTXSID10896057
formula: C21H12F26O4
inchikey: INMZEORJCBRDMK-UHFFFAOYSA-N
norman_susdat_id: NS00109384
inchi:
InChI=1S/C21H12F26O4/c1-7(9(49)51-5-3-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47)6-8(48)50-4-2-10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44/h1-6H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Eltrombopag
cas: 496775-61-2
chemspiderid: 21106301
dtxsid: DTXSID5057753
formula: C25H22N4O4
inchikey: XDXWLKQMMKQXPV-HPNDGRJYSA-N
norman_susdat_id: NS00031938
pubchem_cid: NA
smiles: CC1=NN(C(=O)C1=NNc1cccc(c2cc(ccc2)C(=O)O)c1O)c1cc(C)c(C)cc1
inchi:
InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-


name: 3,4,5-trimethoxy-a-(morpholinomethylene)phenylacetonitrile
cas: 49679-37-0
formula: C16H20N2O4
inchikey: ZLDUHAWGSJRXRZ-UHFFFAOYSA-N
norman_susdat_id: NS00058879
pubchem_cid: 71437939
smiles: N#CC(=CN1CCOCC1)C2=CC(OC)=C(OC)C(OC)=C2
inchi:
InChI=1/C16H20N2O4/c1-19-14-8-12(9-15(20-2)16(14)21-3)13(10-17)11-18-4-6-22-7-5-18/h8-9,11H,4-7H2,1-3H3


name: 16a,17-(isopropylidenedioxy)pregn-4-ene-3,20-dione
cas: 4968-09-6
chebiid: CHEBI:49320
dtxsid: DTXSID80964338
formula: C24H34O4
inchikey: LSWBQIAZNGURQV-WTBIUSKOSA-N
norman_susdat_id: NS00045682
pubchem_cid: 11740874
smiles: O=C1C=C2CCC3C(CCC4(C)C3CC5OC(OC54C(=O)C)(C)C)C2(C)CC1
inchi:
InChI=1/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3


name: Perfluoro-2-(3-methoxypropoxy)propanoic acid potassium salt
cas: 496805-64-2
dtxsid: DTXSID70893401
formula: C7F13KO4
inchikey: NPVAMXSRUVKHFJ-UHFFFAOYSA-M
norman_susdat_id: NS00111370
smiles: [K+].[O-]C(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F
inchi:
InChI=1/C7HF13O4.K/c8-2(1(21)22,4(11,12)13)23-5(14,15)3(9,10)6(16,17)24-7(18,19)20;/h(H,21,22);/q;+1/p-1


name: Methisosildenafil
cas: 496835-35-9
chemspiderid: 8316620
dtxsid: DTXSID10197970
formula: C23H32N6O4S1
inchikey: NFSWSZIPXJAYLR-GASCZTMLSA-N
norman_susdat_id: NS00003264
pubchem_cid: 10141109
smiles: CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1
inchi:
InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+


name: 4,5-dihydroxy-1-(hydroxymethyl)-3-octadecylimidazolidin-2-one
cas: 49686-00-2
dtxsid: DTXSID30866136
formula: C22H44N2O4
inchikey: ZYXBWVMDAHODGC-UHFFFAOYSA-N
norman_susdat_id: NS00058880
pubchem_cid: 162572
smiles: O=C1N(CO)C(O)C(O)N1CCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C22H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(26)21(27)24(19-25)22(23)28/h20-21,25-27H,2-19H2,1H3


name: 6-Phenyl[5h]pyrrolo[2,3-B]pyrazine
cas: 496864-16-5
formula: C16H17N3O
inchikey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
norman_susdat_id: NS00069036
smiles: CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
inchi:
InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)


name: Metixene
cas: 4969-02-2
chebiid: CHEBI:51024
chemspiderid: 4023
dtxsid: DTXSID1047867
formula: C20H23N1S1
inchikey: MJFJKKXQDNNUJF-UHFFFAOYSA-N
norman_susdat_id: NS00009750
pubchem_cid: 4167
smiles: CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1
inchi:
InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3


name: Tris(dibromophenyl) phosphate
cas: 49690-63-3
dtxsid: DTXSID9052711
formula: C18H9Br6O4P
inchikey: LRSNDFOWYYKLHB-UHFFFAOYSA-N
norman_susdat_id: NS00058958
pubchem_cid: 3016485
smiles: O=P(OC=1C=CC=C(Br)C1Br)(OC=2C=CC=C(Br)C2Br)OC=3C=CC=C(Br)C3Br
inchi:
InChI=1/C18H9Br6O4P/c19-10-4-1-7-13(16(10)22)26-29(25,27-14-8-2-5-11(20)17(14)23)28-15-9-3-6-12(21)18(15)24/h1-9H


name: N'-[[(2-benzoyl-4-chlorophenyl)(chloroacetyl)amino]methylene]chloroacetohydrazide
cas: 49691-65-8
formula: C18H14Cl3N3O3
inchikey: STLKPHPAWBZAEH-UHFFFAOYSA-N
norman_susdat_id: NS00058959
pubchem_cid: 3016486
smiles: O=C(C=1C=CC=CC1)C2=CC(Cl)=CC=C2N(C=NNC(=O)CCl)C(=O)CCl
inchi:
InChI=1/C18H14Cl3N3O3/c19-9-16(25)23-22-11-24(17(26)10-20)15-7-6-13(21)8-14(15)18(27)12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,23,25)


name: 2-Hydroxy propoxycarbazone
cas: 496925-02-1
chemspiderid: NA
formula: C15H18N4O8S1
inchikey: DUXDBOLTMWLLPK-UHFFFAOYSA-N
norman_susdat_id: NS00015069
pubchem_cid: 117065389
smiles: CC(COC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)O
inchi:
InChI=1S/C15H18N4O8S/c1-9(20)8-27-14-16-19(15(23)18(14)2)13(22)17-28(24,25)11-7-5-4-6-10(11)12(21)26-3/h4-7,9,20H,8H2,1-3H3,(H,17,22)


name: Rimexolone
cas: 49697-38-3
chemspiderid: 36120
dtxsid: DTXSID4045474
formula: C24H34O3
inchikey: QTTRZHGPGKRAFB-PAIWTFDUSA-N
norman_susdat_id: NS00001936
pubchem_cid: 39507
smiles: CCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@]12C
inchi:
InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17?,18?,19+,21?,22+,23+,24-/m1/s1


name: L-Ergothioneine
cas: 497-30-3
chebiid: CHEBI:82707
chemspiderid: 4508619
formula: C9H16N3O2S1
inchikey: SSISHJJTAXXQAX-ZETCQYMHSA-N
norman_susdat_id: NS00015041
pubchem_cid: NA
smiles: C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)O
inchi:
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1


name: (-)-Sedamine
cas: 497-88-1
chebiid: CHEBI:116
chemspiderid: 391018
dtxsid: DTXSID30331894
formula: C14H21NO
inchikey: GOWRYACIDZSIHI-KBPBESRZSA-N
norman_susdat_id: NS00094682
pubchem_cid: 442657
smiles: CN1CCCC[C@H]1C[C@H](O)C1=CC=CC=C1
inchi:
InChI=1S/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/t13-,14-/m0/s1


name: 3-Amino-N-(4-(aminocarbonyl)phenyl)-4-methoxybenzamide
cas: 49701-19-1
chemspiderid: 2284426
dtxsid: DTXSID10197975
formula: C15H15N3O3
inchikey: WHUUHAOHJPBCHR-UHFFFAOYSA-N
norman_susdat_id: NS00031941
pubchem_cid: 3016487
smiles: COc1c(N)cc(cc1)C(=O)Nc1ccc(cc1)C(=O)N
inchi:
InChI=1S/C15H15N3O3/c1-21-13-7-4-10(8-12(13)16)15(20)18-11-5-2-9(3-6-11)14(17)19/h2-8H,16H2,1H3,(H2,17,19)(H,18,20)


name: Benzyl [R-(R*,S*)]-(1-carbamoyl-2-hydroxypropyl)carbamate
cas: 49705-98-8
dtxsid: DTXSID60964356
formula: C12H16N2O4
inchikey: PYZXYZOBPGPOFQ-UHFFFAOYSA-N
norman_susdat_id: NS00058960
pubchem_cid: 3021837
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)N)C(O)C
inchi:
InChI=1/C12H16N2O4/c1-8(15)10(11(13)16)14-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H2,13,16)(H,14,17)


name: Potassium bis(2-ethylhexyl) phosphate
cas: 4971-46-4
formula: C16H35O4P.K
inchikey: VDWRBVKXEXWMIT-UHFFFAOYSA-M
norman_susdat_id: NS00081653
smiles: [K+].CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC
inchi:
InChI=1/C16H35O4P.K/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h15-16H,5-14H2,1-4H3,(H,17,18);/q;+1/p-1


name: Ammonium bis(2-ethylhexyl) phosphate
cas: 4971-47-5
formula: C16H35O4P.H3N
inchikey: AIJDCDQXDPERNG-UHFFFAOYSA-N
norman_susdat_id: NS00081654
smiles: [NH4+].CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC
inchi:
InChI=1/C16H35O4P.H3N/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h15-16H,5-14H2,1-4H3,(H,17,18);1H3


name: 5-(3-heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-2-phenoxybenzenesulphonic acid
cas: 4971-48-6
dtxsid: DTXSID70964362
formula: C32H46N2O5S
inchikey: NUVIBPSQTHIMKV-UHFFFAOYSA-N
norman_susdat_id: NS00045058
pubchem_cid: 78669
smiles: O=C1N(N=C(C1)CCCCCCCCCCCCCCCCC)C2=CC=C(OC=3C=CC=CC3)C(=C2)S(=O)(=O)O
inchi:
InChI=1/C32H46N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-27-25-32(35)34(33-27)28-23-24-30(31(26-28)40(36,37)38)39-29-21-18-16-19-22-29/h16,18-19,21-24,26H,2-15,17,20,25H2,1H3,(H,36,37,38)


name: Tris(2-hydroxyethyl)ammonium palmitate
cas: 49719-60-0
formula: C16H32O2.C6H15NO3
inchikey: WYVGZXIHGGQSQN-UHFFFAOYSA-N
norman_susdat_id: NS00089111
smiles: CCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C16H32O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;8-4-1-7(2-5-9)3-6-10/h2-15H2,1H3,(H,17,18);8-10H,1-6H2


name: (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID
cas: 497258-67-0
dtxsid: DTXSID20415359
formula: C14H14BNO5S
inchikey: HQLQTGGLHBYZSA-ZDUSSCGKSA-N
norman_susdat_id: NS00073554
pubchem_cid: 5289377
smiles: O=C(Cc1cccs1)N[C@H](B(O)O)c1cccc(C(=O)O)c1
inchi:
InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1


name: Ethylmethyl[[[(1-oxoallyl)amino]methyl]ethyl]ammonium methyl sulphate
cas: 49734-90-9
dtxsid: DTXSID00964375
formula: C9H18N2O
inchikey: SWLWVASERHFRLJ-UHFFFAOYSA-N
norman_susdat_id: NS00057914
pubchem_cid: 21149456
smiles: O=C(C=C)NCC(C)[NH+](C)CC.O=S(=O)([O-])OC
inchi:
InChI=1/C9H18N2O.CH4O4S/c1-5-9(12)10-7-8(3)11(4)6-2;1-5-6(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,10,12);1H3,(H,2,3,4)


name: 2-methyl-5-nitrobenzenediazonium naphthalene-1,5-disulphonate (1:1)
cas: 49735-69-5
formula: C10H7O6S2.C7H6N3O2
inchikey: FRJDQOUNVXFENF-UHFFFAOYSA-L
norman_susdat_id: NS00089127
smiles: Cc1ccc(cc1[N+]#N)[N+](=O)[O-].[O-]S(=O)(=O)c2cccc3c(cccc23)S(=O)(=O)[O-]
inchi:
InChI=1/C10H8O6S2.C7H6N3O2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-5-2-3-6(10(11)12)4-7(5)9-8/h1-6H,(H,11,12,13)(H,14,15,16);2-4H,1H3/q;+1/p-2


name: 2-(2-Hydroxy-4-pyrrolidinylbenzoyl)benzoic acid
cas: 49742-68-9
chemspiderid: 4954606
dtxsid: DTXSID50198007
formula: C18H17N1O4
inchikey: XUYADCDXDRMDEV-UHFFFAOYSA-N
norman_susdat_id: NS00031952
pubchem_cid: 6452165
smiles: OC(=O)c1ccccc1C(=O)c1ccc(cc1O)N1CCCC1
inchi:
InChI=1S/C18H17NO4/c20-16-11-12(19-9-3-4-10-19)7-8-15(16)17(21)13-5-1-2-6-14(13)18(22)23/h1-2,5-8,11,20H,3-4,9-10H2,(H,22,23)


name: 3-Pyridinecarbonitrile, 1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-5-[(2-nitrophenyl)azo]-2-oxo-
cas: 49744-25-4
chemspiderid: 7851787
dtxsid: DTXSID6068513
formula: C15H13N5O4
inchikey: PIXVCSDTGBDWNM-UHFFFAOYSA-N
norman_susdat_id: NS00020823
pubchem_cid: NA
smiles: CCN1C(=O)/C(=NNc2ccccc2[N+](=O)[O-])/C(=C(C#N)C1=O)C
inchi:
InChI=1S/C15H13N5O4/c1-3-19-14(21)10(8-16)9(2)13(15(19)22)18-17-11-6-4-5-7-12(11)20(23)24/h4-7,17H,3H2,1-2H3/b18-13-


cas: 49744-26-5
chemspiderid: 7851788
dtxsid: DTXSID1068514
formula: C21H24N4O6
inchikey: OTCNHXNUTUCSBE-UHFFFAOYSA-N
norman_susdat_id: NS00022241
pubchem_cid: NA
smiles: CCN1C(=O)/C(=NNc2ccc(cc2)C(=O)OCCOCCOC)/C(=C(C#N)C1=O)C
name:
Benzoic acid, 4-[(5-cyano-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)azo]-, 2-(2-methoxyethoxy)ethyl ester

inchi:
InChI=1S/C21H24N4O6/c1-4-25-19(26)17(13-22)14(2)18(20(25)27)24-23-16-7-5-15(6-8-16)21(28)31-12-11-30-10-9-29-3/h5-8,23H,4,9-12H2,1-3H3/b24-18-


name: 2-Naphthalenol, 1-[(4-methoxy-2-nitrophenyl)azo]-
cas: 49744-28-7
chemspiderid: 4762700
dtxsid: DTXSID6068515
formula: C17H13N3O4
inchikey: XKCBOKJVKUTYEH-UHFFFAOYSA-N
norman_susdat_id: NS00019817
pubchem_cid: NA
smiles: COc1cc(c(N/N=C/2C(=O)C=Cc3ccccc23)cc1)[N+](=O)[O-]
inchi:
InChI=1S/C17H13N3O4/c1-24-12-7-8-14(15(10-12)20(22)23)18-19-17-13-5-3-2-4-11(13)6-9-16(17)21/h2-10,18H,1H3/b19-17-


name: 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[o-cresol]
cas: 49744-32-3
dtxsid: DTXSID1068516
formula: C26H20Cl2N4O2
inchikey: RKYWHGMMZMVODH-UHFFFAOYSA-N
norman_susdat_id: NS00057915
pubchem_cid: 162578
smiles: ClC=1C=C(C=CC1N=NC2=CC=C(O)C(=C2)C)C3=CC=C(N=NC4=CC=C(O)C(=C4)C)C(Cl)=C3
inchi:
InChI=1/C26H20Cl2N4O2/c1-15-11-19(5-9-25(15)33)29-31-23-7-3-17(13-21(23)27)18-4-8-24(22(28)14-18)32-30-20-6-10-26(34)16(2)12-20/h3-14,33-34H,1-2H3


name: 4-[2-[[3-(p-hydroxyphenyl)-1-methylpropyl]amino]ethyl]pyrocatechol hydrochloride
cas: 49745-95-1
chebiid: CHEBI:4671
formula: C18H23NO3.ClH
inchikey: BQKADKWNRWCIJL-UHFFFAOYSA-N
norman_susdat_id: NS00089557
smiles: Cl.CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2
inchi:
InChI=1/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H


name: N,N'-dicyclohexyl-4-morpholinecarboxamidine
cas: 4975-73-9
chemspiderid: 19824
dtxsid: DTXSID60198013
formula: C17H31N3O1
inchikey: OZNYZQOTXQSUJM-UHFFFAOYSA-N
norman_susdat_id: NS00031959
pubchem_cid: 21079
smiles: C1CCC(CC1)NC(=NC1CCCCC1)N1CCOCC1
inchi:
InChI=1S/C17H31N3O/c1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16/h15-16H,1-14H2,(H,18,19)


cas: 49753-68-6
chemspiderid: 4954609
dtxsid: DTXSID30198020
formula: C10H12N6O3S2
inchikey: YSJAUKRNDUDOGZ-SVGQVSJJSA-N
norman_susdat_id: NS00031956
pubchem_cid: 6452168
smiles: Cn1nnc(SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)O)n1
name:
(6R-trans)-7-Amino-3-(((2-methyl-2H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

inchi:
InChI=1S/C10H12N6O3S2/c1-15-13-10(12-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1


name: Ioglicic acid
cas: 49755-67-1
chebiid: CHEBI:135999
chemspiderid: 58900
dtxsid: DTXSID10198023
formula: C13H12I3N3O5
inchikey: HHFIATHHSBFCBY-UHFFFAOYSA-N
norman_susdat_id: NS00031957
pubchem_cid: 65437
smiles: CNC(=O)CNC(=O)c1c(I)c(C(=O)O)c(I)c(NC(=O)C)c1I
inchi:
InChI=1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)


name: 3-(((2-(Methylamino)-2-oxoethyl)amino)carbonyl)-5-nitrobenzoic acid
cas: 49755-98-8
chemspiderid: 2284433
dtxsid: DTXSID10198028
formula: C11H11N3O6
inchikey: UIOBXDKWRKEHET-UHFFFAOYSA-N
norman_susdat_id: NS00031958
pubchem_cid: 3016495
smiles: CNC(=O)CNC(=O)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
inchi:
InChI=1S/C11H11N3O6/c1-12-9(15)5-13-10(16)6-2-7(11(17)18)4-8(3-6)14(19)20/h2-4H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)


name: 4,4',4''-trimethoxytrityl chloride
cas: 49757-42-8
dtxsid: DTXSID70198029
formula: C22H21ClO3
inchikey: OBFCMKPFILBCSQ-UHFFFAOYSA-N
norman_susdat_id: NS00057917
pubchem_cid: 630505
smiles: ClC(C1=CC=C(OC)C=C1)(C2=CC=C(OC)C=C2)C3=CC=C(OC)C=C3
inchi:
InChI=1/C22H21ClO3/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15H,1-3H3


name: Benzonitrile, 4-[[(4-pentylphenyl)methylene]amino]-
cas: 49763-60-2
chemspiderid: 149336
dtxsid: DTXSID1068518
formula: C19H20N2
inchikey: FCQPUXSTFWFVHK-UHFFFAOYSA-N
norman_susdat_id: NS00031962
pubchem_cid: 170810
smiles: CCCCCc1ccc(C=Nc2ccc(cc2)C#N)cc1
inchi:
InChI=1S/C19H20N2/c1-2-3-4-5-16-6-8-18(9-7-16)15-21-19-12-10-17(14-20)11-13-19/h6-13,15H,2-5H2,1H3/b21-15+


name: N,N,N',N'-tetrakis(2-(nitrooxy)ethyl)ethylenediammonium dinitrate
cas: 49776-32-1
formula: C10H24N6O12
inchikey: YVWDMZIERGENLP-UHFFFAOYSA-P
norman_susdat_id: NS00057929
pubchem_cid: 21126717
inchi:
InChI=1/C10H20N6O12.2NO3/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24;2*2-1(3)4/h1-10H2;;/q;2*-1/p+2

smiles:
O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])OCC[NH+](CCO[N+](=O)[O-])CC[NH+](CCO[N+](=O)[O-])CCO[N+](=O)[O-]


cas: 49776-52-5
chemspiderid: 17288686
dtxsid: DTXSID20198039
formula: C51H31N7O6
inchikey: LBNIKCRMTGDHFZ-UHFFFAOYSA-N
norman_susdat_id: NS00031968
pubchem_cid: 16132025
name:
N,N'-((6-Phenyl-1,3,5-triazine-2,4-diyl)bis(imino(9,10-dihydro-9,10-dioxoanthracene-5,1-diyl)))bis(benzamide)

inchi:
InChI=1S/C51H31N7O6/c59-43-33-22-12-26-37(41(33)45(61)31-20-10-24-35(39(31)43)52-48(63)29-16-6-2-7-17-29)54-50-56-47(28-14-4-1-5-15-28)57-51(58-50)55-38-27-13-23-34-42(38)46(62)32-21-11-25-36(40(32)44(34)60)53-49(64)30-18-8-3-9-19-30/h1-27H,(H,52,63)(H,53,64)(H2,54,55,56,57,58)

smiles:
O=C(Nc1cccc2c1C(=O)c1c(c(Nc3nc(nc(Nc4cccc5c4C(=O)c4c(c(NC(=O)c6ccccc6)ccc4)C5=O)n3)c3ccccc3)ccc1)C2=O)c1ccccc1


name: 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
cas: 497839-62-0
chebiid: CHEBI:40629
dtxsid: DTXSID80468841
formula: C27H32N6
inchikey: OONFNUWBHFSNBT-HXUWFJFHSA-N
norman_susdat_id: NS00071667
pubchem_cid: 10297043
smiles: CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
inchi:
InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1


name: Supidimide
cas: 49785-74-2
formula: C12H12N2O4S
inchikey: QQWLXNMPPFCVCD-UHFFFAOYSA-N
norman_susdat_id: NS00057964
pubchem_cid: 39528
smiles: O=C1C=2C=CC=CC2S(=O)(=O)N1C3C(=O)NCCC3
inchi:
InChI=1/C12H12N2O4S/c15-11-9(5-3-7-13-11)14-12(16)8-4-1-2-6-10(8)19(14,17)18/h1-2,4,6,9H,3,5,7H2,(H,13,15)


name: Lurbinectedin
cas: 497871-47-3
dtxsid: DTXSID30198065
formula: C41H44N4O10S
inchikey: YDDMIZRDDREKEP-HWTBNCOESA-N
norman_susdat_id: NS00073599
pubchem_cid: 57327016
inchi:
InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1

smiles:
COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4


name: N,N-Dicyclohexyl-2-benzothiazolesulfenamide
cas: 4979-32-2
chemspiderid: 19825
dtxsid: DTXSID3027584
formula: C19H26N2S2
inchikey: CMAUJSNXENPPOF-UHFFFAOYSA-N
norman_susdat_id: NS00003781
pubchem_cid: 21080
smiles: C1CCC(CC1)N(Sc1nc2ccccc2s1)C1CCCCC1
inchi:
InChI=1S/C19H26N2S2/c1-3-9-15(10-4-1)21(16-11-5-2-6-12-16)23-19-20-17-13-7-8-14-18(17)22-19/h7-8,13-16H,1-6,9-12H2


name: 2,5-diethoxy-4-morpholinobenzenediazonium tetrafluoroborate
cas: 4979-72-0
formula: C14H20N3O3.BF4
inchikey: NWJKIZPYUDNORP-UHFFFAOYSA-N
norman_susdat_id: NS00081680
smiles: CCOc1cc(N2CCOCC2)c(OCC)cc1[N+]#N.F[B-](F)(F)F
inchi:
InChI=1/C14H20N3O3.BF4/c1-3-19-13-10-12(17-5-7-18-8-6-17)14(20-4-2)9-11(13)16-15;2-1(3,4)5/h9-10H,3-8H2,1-2H3;/q+1;-1


name: 2,4,4'-tris(2,3-epoxypropoxy)biphenyl
cas: 49791-98-2
dtxsid: DTXSID10964407
formula: C21H22O6
inchikey: HZRWLEPSEHEGBC-UHFFFAOYSA-N
norman_susdat_id: NS00057965
pubchem_cid: 3016503
smiles: O(C=1C=CC(=CC1)C2=CC=C(OCC3OC3)C=C2OCC4OC4)CC5OC5
inchi:
InChI=1/C21H22O6/c1-3-15(22-8-17-10-24-17)4-2-14(1)20-6-5-16(23-9-18-11-25-18)7-21(20)27-13-19-12-26-19/h1-7,17-19H,8-13H2


name: Djenkolic acid
cas: 498-59-9
chebiid: CHEBI:6211
chemspiderid: 61442
dtxsid: DTXSID80198075
formula: C7H14N2O4S2
inchikey: JMQMNWIBUCGUDO-WHFBIAKZSA-N
norman_susdat_id: NS00031975
pubchem_cid: 25203309
smiles: N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O
inchi:
InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1


name: Mercurobutol
cas: 498-73-7
formula: C10H13ClHgO
inchikey: KDLVWLVVXAFNHZ-UHFFFAOYSA-M
norman_susdat_id: NS00080461
smiles: CC(C)(C)c1ccc(O)c([Hg]Cl)c1
inchi:
InChI=1/C10H13O.ClH.Hg/c1-10(2,3)8-4-6-9(11)7-5-8;;/h4-6,11H,1-3H3;1H;/q;;+1/p-1/rC10H13ClHgO/c1-10(2,3)7-4-5-9(13)8(6-7)12-11/h4-6,13H,1-3H3


name: (Perfluorotetradecyl)ethyl 2-methyl-2-propenoate
cas: 4980-53-4
chemspiderid: 71026
dtxsid: DTXSID4063660
formula: C20H9F29O2
inchikey: KLVRPMUTIRAYBC-UHFFFAOYSA-N
norman_susdat_id: NS00011002
pubchem_cid: 78675
inchi:
InChI=1S/C20H9F29O2/c1-5(2)6(50)51-4-3-7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)18(43,44)19(45,46)20(47,48)49/h1,3-4H2,2H3

smiles:
C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C


name: Corotoxigenin
cas: 49810-25-5
chemspiderid: 20055812
dtxsid: DTXSID20274504
formula: C23H32O5
inchikey: JNTNUSUPTSNMNJ-FORWYNSGSA-N
norman_susdat_id: NS00094656
pubchem_cid: 12302397
smiles: C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
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-/m0/s1


name: 1-benzyl-4-pyrrolidin-1-ylpiperidine, dihydrochloride
cas: 4983-38-4
formula: C16H24N2
inchikey: GDZSQVAGVQBFQP-UHFFFAOYSA-N
norman_susdat_id: NS00046341
pubchem_cid: 21155861
smiles: Cl.Cl.C=1C=CC(=CC1)CN2CCC(N3CCCC3)CC2
inchi:
InChI=1/C16H24N2.2ClH/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18;;/h1-3,6-7,16H,4-5,8-14H2;2*1H


name: 2-((1,4-Dihydroxy-9,10-dioxo-2-anthryl)thio)ethyl benzoate
cas: 49831-04-1
chemspiderid: 2284439
dtxsid: DTXSID30198101
formula: C23H16O6S1
inchikey: DMLGTNUPSULYID-UHFFFAOYSA-N
norman_susdat_id: NS00031972
pubchem_cid: 3016504
smiles: Oc1cc(SCCOC(=O)c2ccccc2)c(O)c2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C23H16O6S/c24-16-12-17(30-11-10-29-23(28)13-6-2-1-3-7-13)22(27)19-18(16)20(25)14-8-4-5-9-15(14)21(19)26/h1-9,12,24,27H,10-11H2


cas: 49831-05-2
formula: C44H52N12O16S4.2K.2Na
inchikey: JZTCJJWQJRZIEV-WPYDVODASA-J
norman_susdat_id: NS00089155
name:
Dipotassium disodium 4,4'-bis[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate

inchi:
InChI=1/C44H52N12O16S4.2K.2Na/c1-25(57)21-55(22-26(2)58)43-51-39(45-31-11-15-35(16-12-31)73(61,62)63)49-41(53-43)47-33-9-7-29(37(19-33)75(67,68)69)5-6-30-8-10-34(20-38(30)76(70,71)72)48-42-50-40(46-32-13-17-36(18-14-32)74(64,65)66)52-44(54-42)56(23-27(3)59)24-28(4)60;;;;/h5-20,25-28,57-60H,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[K+].[K+].CC(O)CN(CC(C)O)c1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(Nc3ccc(\C=C\c4ccc(Nc5nc(Nc6ccc(cc6)S(=O)(=O)[O-])nc(n5)N(CC(C)O)CC(C)O)cc4S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])n1


name: Tobramycin sulphate
cas: 49842-07-1
formula: C18H37N5O9.xH2O4S
inchikey: ZEUUPKVZFKBXPW-TWDWGCDDSA-N
norman_susdat_id: NS00089156
inchi:
InChI=1/C18H37N5O9.H2O4S/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18;1-5(2,3)4/h5-18,24-28H,1-4,19-23H2;(H2,1,2,3,4)

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


name: 6-chloro-2,3,4,9-tetrahydro-1h-carbazole-1-carboxamide
cas: 49843-98-3
chebiid: CHEBI:90371
dtxsid: DTXSID10964442
formula: C13H13ClN2O
inchikey: FUZYTVDVLBBXDL-VIFPVBQESA-N
norman_susdat_id: NS00068212
pubchem_cid: 707029
smiles: NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21
inchi:
InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1


cas: 49845-74-1
formula: C24H40N8O4.2C7H8O3S
inchikey: YFHSNCOUDBQMCI-UHFFFAOYSA-N
norman_susdat_id: NS00088948
smiles: Cc1ccc(cc1)S(=O)(=O)O.Cc2ccc(cc2)S(=O)(=O)O.OCCN(CCO)c3nc(N4CCCCC4)c5nc(nc(N6CCCCC6)c5n3)N(CCO)CCO
name:
2,2',2'',2'''-[(4,8-dipiperidinopyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetraethanol bis(toluene-p-sulphonate)

inchi:
InChI=1/C24H40N8O4.2C7H8O3S/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h33-36H,1-18H2;2*2-5H,1H3,(H,8,9,10)


name: 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one O-[2-(dimethylamino)ethyl]oxime monohydrochloride
cas: 4985-15-3
formula: C19H22N2O.ClH
inchikey: JIKBYFBMUAUPJS-UHFFFAOYSA-N
norman_susdat_id: NS00081681
smiles: Cl.CN(C)CCON=C1c2ccccc2CCc3ccccc13
inchi:
InChI=1/C19H22N2O.ClH/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19;/h3-10H,11-14H2,1-2H3;1H


name: 4-butyl-1,2-diphenylpyrazolidine-3,5-dione, compound with piperazine (1:1)
cas: 4985-25-5
formula: C19H20N2O2.C4H10N2
inchikey: HWGAOXKGTHUMFZ-UHFFFAOYSA-N
norman_susdat_id: NS00081958
smiles: CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3.C4CNCCN4
inchi:
InChI=1/C19H20N2O2.C4H10N2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;1-2-6-4-3-5-1/h4-13,17H,2-3,14H2,1H3;5-6H,1-4H2


name: 2-[Methyl[(perfluorohexyl)ethylsulfonyl]amino]ethyl 2-propenoate
cas: 49859-70-3
chemspiderid: 142350
dtxsid: DTXSID0068523
formula: C14H14F13N1O4S1
inchikey: HATNGDPVYXXGKR-UHFFFAOYSA-N
norman_susdat_id: NS00011049
pubchem_cid: 162085
smiles: C(N([S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C
inchi:
InChI=1S/C14H14F13NO4S/c1-3-8(29)32-6-5-28(2)33(30,31)7-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3H,1,4-7H2,2H3


name: Sodium N,N-dibenzylsulphanilate
cas: 4986-70-3
formula: C20H19NO3S.Na
inchikey: UBGALPYNWUHIJF-UHFFFAOYSA-M
norman_susdat_id: NS00081682
smiles: [Na+].[O-]S(=O)(=O)c1ccc(cc1)N(Cc2ccccc2)Cc3ccccc3
inchi:
InChI=1/C20H19NO3S.Na/c22-25(23,24)20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;/h1-14H,15-16H2,(H,22,23,24);/q;+1/p-1


name: Pentaerythritol tetraacrylate
cas: 4986-89-4
chemspiderid: 56323
dtxsid: DTXSID8042264
formula: C17H20O8
inchikey: KNSXNCFKSZZHEA-UHFFFAOYSA-N
norman_susdat_id: NS00019525
pubchem_cid: 62556
smiles: C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
inchi:
InChI=1S/C17H20O8/c1-5-13(18)22-9-17(10-23-14(19)6-2,11-24-15(20)7-3)12-25-16(21)8-4/h5-8H,1-4,9-12H2


name: Antibiotic G 418
cas: 49863-47-0
chemspiderid: 110402
dtxsid: DTXSID10198129
formula: C20H40N4O10
inchikey: BRZYSWJRSDMWLG-DJWUNRQOSA-N
norman_susdat_id: NS00011529
pubchem_cid: 123865
inchi:
InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1

smiles:
C[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O


cas: 4988-30-1
formula: C21H17ClN8O7S2.2Na
inchikey: DIGXDNVEYLOEOT-UHFFFAOYSA-L
norman_susdat_id: NS00081959
smiles: [Na+].[Na+].Nc4nc(Nc3cc(NC(C)=O)c(N=Nc2cc1c(cccc1c(c2)S([O-])(=O)=O)S([O-])(=O)=O)cc3)nc(Cl)n4
name:
Disodium 3-[[2-(acetylamino)-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,5-disulphonate

inchi:
InChI=1/C21H17ClN8O7S2.2Na/c1-10(31)24-16-8-11(25-21-27-19(22)26-20(23)28-21)5-6-15(16)30-29-12-7-14-13(18(9-12)39(35,36)37)3-2-4-17(14)38(32,33)34;;/h2-9H,1H3,(H,24,31)(H,32,33,34)(H,35,36,37)(H3,23,25,26,27,28);;/q;2*+1/p-2


name: 4-[(4-amino-3-bromo-9,10-dihydro-9,10-dioxo-1-anthryl)amino]toluene-3-sulphonic acid
cas: 4988-32-3
dtxsid: DTXSID50964461
formula: C21H15BrN2O5S
inchikey: GQTWYYLBEROHDB-UHFFFAOYSA-N
norman_susdat_id: NS00045063
pubchem_cid: 80897
smiles: O=C1C=2C=CC=CC2C(=O)C=3C(=CC(Br)=C(N)C13)NC4=CC=C(C=C4S(=O)(=O)O)C
inchi:
InChI=1/C21H15BrN2O5S/c1-10-6-7-14(16(8-10)30(27,28)29)24-15-9-13(22)19(23)18-17(15)20(25)11-4-2-3-5-12(11)21(18)26/h2-9,24H,23H2,1H3,(H,27,28,29)


name: 1,1',1''-(1,3,5-Triazine-2,4,6-triyltriimino)trisanthraquinone
cas: 4988-89-0
chemspiderid: 4954616
dtxsid: DTXSID80198136
formula: C45H24N6O6
inchikey: YPAKPLSPBIYFAD-UHFFFAOYSA-N
norman_susdat_id: NS00031980
pubchem_cid: 6452175
inchi:
InChI=1S/C45H24N6O6/c52-37-22-10-1-4-13-25(22)40(55)34-28(37)16-7-19-31(34)46-43-49-44(47-32-20-8-17-29-35(32)41(56)26-14-5-2-11-23(26)38(29)53)51-45(50-43)48-33-21-9-18-30-36(33)42(57)27-15-6-3-12-24(27)39(30)54/h1-21H,(H3,46,47,48,49,50,51)

smiles:
O=C1c2cccc(Nc3nc(Nc4c5C(=O)c6c(cccc6)C(=O)c5ccc4)nc(Nc4c5C(=O)c6c(cccc6)C(=O)c5ccc4)n3)c2C(=O)c2c1cccc2


name: Dhurrin
cas: 499-20-7
chebiid: CHEBI:27826
chemspiderid: 16498763
dtxsid: DTXSID90198142
formula: C14H17N1O7
inchikey: NVLTYOJHPBMILU-YOVYLDAJSA-N
norman_susdat_id: NS00031982
pubchem_cid: 161355
smiles: OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1


name: Lusitanicoside
cas: 499-35-4
chebiid: CHEBI:6575
dtxsid: DTXSID30331955
formula: C21H30O10
inchikey: DAELTTGCCPRYTP-ZLQZEYEISA-N
norman_susdat_id: NS00097651
inchi:
InChI=1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3/t10-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1

smiles:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CC=C)O)O)O)O)O)O


name: 6-O-a-D-glucopyranosyl-D-glucose
cas: 499-40-1
formula: C12H22O11
inchikey: AYRXSINWFIIFAE-YJOKQAJESA-N
norman_susdat_id: NS00043068
pubchem_cid: 5460022
smiles: O=CC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O
inchi:
InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2


name: Proxymetacaine
cas: 499-67-2
chebiid: CHEBI:8485
chemspiderid: 4766
dtxsid: DTXSID30198146
formula: C16H26N2O3
inchikey: KCLANYCVBBTKTO-UHFFFAOYSA-N
norman_susdat_id: NS00001066
pubchem_cid: 4935
smiles: CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC
inchi:
InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3


name: Zinc dipalmitate
cas: 4991-47-3
formula: C16H32O2.1/2Zn
inchikey: GJAPSKMAVXDBIU-UHFFFAOYSA-L
norman_susdat_id: NS00081693
smiles: [Zn+2].CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/2C16H32O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2*2-15H2,1H3,(H,17,18);/q;;+2/p-2


name: 4,4'-[(chloro-p-phenylene)bis(azo)]di-o-cresol
cas: 4998-23-6
dtxsid: DTXSID3063671
formula: C20H17ClN4O2
inchikey: UVZYLHBBQONCRZ-UHFFFAOYSA-N
norman_susdat_id: NS00046342
pubchem_cid: 78691
smiles: ClC1=CC(N=NC2=CC=C(O)C(=C2)C)=CC=C1N=NC3=CC=C(O)C(=C3)C
inchi:
InChI=1/C20H17ClN4O2/c1-12-9-14(4-7-19(12)26)22-23-16-3-6-18(17(21)11-16)25-24-15-5-8-20(27)13(2)10-15/h3-11,26-27H,1-2H3


name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl acrylate
cas: 4998-38-3
chemspiderid: 2056737
dtxsid: DTXSID80880206
formula: C14H6F20O2
inchikey: HBFWXGZKVGSZKO-UHFFFAOYSA-N
norman_susdat_id: NS00019096
pubchem_cid: 3083883
smiles: FCC(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)OC(=O)C=C
inchi:
InChI=1S/C14H6F20O2/c1-2-4(35)36-5(16)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)3-15/h2,5H,1,3H2


name: 2-Naphthalenol, 1-[(2-hydroxy-3,5-dinitrophenyl)azo]-
cas: 4998-82-7
chemspiderid: 7850298
dtxsid: DTXSID8063672
formula: C16H10N4O6
inchikey: XBGVXOHUFRWVIC-UHFFFAOYSA-N
norman_susdat_id: NS00021176
pubchem_cid: NA
smiles: Oc1c(N/N=C/2C(=O)C=Cc3ccccc23)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C16H10N4O6/c21-14-6-5-9-3-1-2-4-11(9)15(14)18-17-12-7-10(19(23)24)8-13(16(12)22)20(25)26/h1-8,17,22H/b18-15-


name: Dexamethasone
cas: 50-02-2
chebiid: CHEBI:41879
chemspiderid: 5541
dtxsid: DTXSID3020384
formula: C22H29F1O5
inchikey: UREBDLICKHMUKA-CXSFZGCWSA-N
norman_susdat_id: NS00000344
pubchem_cid: 5743
smiles: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
inchi:
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1


name: Hydrocortisone acetate
cas: 50-03-3
chebiid: CHEBI:17609
chemspiderid: 5542
dtxsid: DTXSID0048686
formula: C23H32O6
inchikey: ALEXXDVDDISNDU-JZYPGELDSA-N
norman_susdat_id: NS00008477
pubchem_cid: 5744
smiles: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
inchi:
InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1


name: Cortisone acetate
cas: 50-04-4
chebiid: CHEBI:3897
chemspiderid: 5543
dtxsid: DTXSID0022858
formula: C23H30O6
inchikey: ITRJWOMZKQRYTA-RFZYENFJSA-N
norman_susdat_id: NS00006620
pubchem_cid: 5745
smiles: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
inchi:
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1


name: Phenobarbital
cas: 50-06-6
chebiid: CHEBI:8069
chemspiderid: 4599
dtxsid: DTXSID5021122
formula: C12H12N2O3
inchikey: DDBREPKUVSBGFI-UHFFFAOYSA-N
norman_susdat_id: NS00010275
pubchem_cid: 4763
smiles: CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
inchi:
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)


name: Mitomycin C
cas: 50-07-7
chebiid: CHEBI:27504
chemspiderid: 5544
dtxsid: DTXSID2020898
formula: C15H18N4O5
inchikey: NWIBSHFKIJFRCO-WUDYKRTCSA-N
norman_susdat_id: NS00004729
pubchem_cid: 5746
smiles: CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O
inchi:
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1


name: Hexobarbital sodium
cas: 50-09-9
formula: C12H16N2O3.Na
inchikey: SQMCFUSVGSBKFK-UHFFFAOYSA-M
norman_susdat_id: NS00078833
smiles: [Na+].O=C1N(C)C(=O)/N=C(/[O-])C1(C)C=2CCCCC=2
inchi:
InChI=1/C12H16N2O3.Na/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16;/h6H,3-5,7H2,1-2H3,(H,13,15,17);/q;+1/p-1


name: Oxyphenonium bromide
cas: 50-10-2
formula: C21H34NO3.Br
inchikey: UKLQXHUGTKWPSR-UHFFFAOYSA-M
norman_susdat_id: NS00078915
smiles: [Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)c2ccccc2
inchi:
InChI=1/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1


name: Ergocalciferol
cas: 50-14-6
chemspiderid: 5020337
dtxsid: DTXSID5020233
formula: C28H44O1
inchikey: MECHNRXZTMCUDQ-VLOQVYPSSA-N
norman_susdat_id: NS00003547
pubchem_cid: 6536972
smiles: CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1/C[C@@H](O)CCC1=C
inchi:
InChI=1S/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/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27-,28+/m0/s1


name: Corticosterone
cas: 50-22-6
chebiid: CHEBI:16827
chemspiderid: 5550
dtxsid: DTXSID6022474
formula: C21H30O4
inchikey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
norman_susdat_id: NS00000569
pubchem_cid: 5753
smiles: O=C4C=C2/[C@]([C@H]1[C@@H](O)C[C@@]3([C@@H](C(=O)CO)CC[C@H]3[C@@H]1CC2)C)(C)CC4
inchi:
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1


name: Hydrocortisone
cas: 50-23-7
chebiid: CHEBI:17650
chemspiderid: 5551
dtxsid: DTXSID7020714
formula: C21H30O5
inchikey: JYGXADMDTFJGBT-VWUMJDOOSA-N
norman_susdat_id: NS00000570
pubchem_cid: 5754
smiles: O=C4C=C2/[C@]([C@H]1[C@@H](O)C[C@@]3([C@@](O)(C(=O)CO)CC[C@H]3[C@@H]1CC2)C)(C)CC4
inchi:
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1


name: Prednisolone
cas: 50-24-8
chebiid: CHEBI:8378
chemspiderid: 5552
dtxsid: DTXSID9021184
formula: C21H28O5
inchikey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
norman_susdat_id: NS00000394
pubchem_cid: 5755
smiles: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
inchi:
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1


name: Estriol
cas: 50-27-1
chebiid: CHEBI:27974
chemspiderid: 5553
dtxsid: DTXSID9022366
formula: C18H24O3
inchikey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
norman_susdat_id: NS00009155
pubchem_cid: 5756
smiles: C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O)[C@@H]2O
inchi:
IInChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1


name: 17beta-Estradiol
cas: 50-28-2
chebiid: CHEBI:16469
chemspiderid: 21232897
dtxsid: DTXSID0020573
formula: C18H24O2
inchikey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
norman_susdat_id: NS00008517
pubchem_cid: 450
smiles: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]
eea_notation: CAS_50-28-2
inchi:
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1


name: Phenylbutazone
cas: 50-33-9
chebiid: CHEBI:48574
chemspiderid: 4617
dtxsid: DTXSID9021136
formula: C19H20N2O2
inchikey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
norman_susdat_id: NS00000675
pubchem_cid: 4781
smiles: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
inchi:
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3


name: Propantheline bromide
cas: 50-34-0
chebiid: CHEBI:8482
formula: C23H30NO3.Br
inchikey: XLBIBBZXLMYSFF-UHFFFAOYSA-M
norman_susdat_id: NS00078834
smiles: [Br-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C
inchi:
InChI=1/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1


name: Thalidomide
cas: 50-35-1
chebiid: CHEBI:74947
chemspiderid: 5233
dtxsid: DTXSID9022524
formula: C13H10N2O4
inchikey: UEJJHQNACJXSKW-UHFFFAOYSA-N
norman_susdat_id: NS00009590
pubchem_cid: 5426
smiles: O=C1N(C2CCC(=O)NC2=O)C(=O)c2ccccc12
inchi:
InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)


name: Cocaine
cas: 50-36-2
chebiid: CHEBI:27958
chemspiderid: 2724
dtxsid: DTXSID2038443
formula: C17H21N1O4
inchikey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
norman_susdat_id: NS00000403
pubchem_cid: 446220
smiles: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
inchi:
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1


name: Lysergide
cas: 50-37-3
chebiid: CHEBI:6605
chemspiderid: 3843
dtxsid: DTXSID1023231
formula: C20H25N3O1
inchikey: VAYOSLLFUXYJDT-RDTXWAMCSA-N
norman_susdat_id: NS00000052
pubchem_cid: 3981
smiles: CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
inchi:
InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1


name: Clomifen dihydrogen citrate
cas: 50-41-9
chebiid: CHEBI:3753
formula: C26H28ClNO.C6H8O7
inchikey: PYTMYKVIJXPNBD-UHFFFAOYSA-N
norman_susdat_id: NS00079095
smiles: OC(=O)C(O)(CC(O)=O)CC(O)=O.CCN(CCOc1ccc(cc1)C(c2ccccc2)=C(Cl)c3ccccc3)CC
inchi:
InChI=1/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)


name: Adiphenine hydrochloride
cas: 50-42-0
formula: C20H25NO2.ClH
inchikey: LKPINBXAWIMZCG-UHFFFAOYSA-N
norman_susdat_id: NS00078962
smiles: Cl.CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2
inchi:
InChI=1/C20H25NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H


name: Desipramine
cas: 50-47-5
chebiid: CHEBI:47781
chemspiderid: 2888
dtxsid: DTXSID6022896
formula: C18H22N2
inchikey: HCYAFALTSJYZDH-UHFFFAOYSA-N
norman_susdat_id: NS00010406
pubchem_cid: 2995
smiles: CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31
inchi:
InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3


name: Amitriptyline
cas: 50-48-6
chebiid: CHEBI:2666
chemspiderid: 2075
dtxsid: DTXSID7022594
formula: C20H23N1
inchikey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
norman_susdat_id: NS00000032
pubchem_cid: 2160
smiles: CN(C)CCC=C1c2ccccc2CCc3c1cccc3
inchi:
InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3


name: Imipramine
cas: 50-49-7
chebiid: CHEBI:47499
chemspiderid: 3568
dtxsid: DTXSID1043881
formula: C19H24N2
inchikey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
norman_susdat_id: NS00008106
pubchem_cid: 3696
smiles: CN(C)CCCN1c2ccccc2CCc2ccccc12
inchi:
InChI=1S/C19H24N2/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


name: Estradiol benzoate
cas: 50-50-0
chebiid: CHEBI:77006
chemspiderid: 193412
dtxsid: DTXSID9022998
formula: C25H28O3
inchikey: UYIFTLBWAOGQBI-BZDYCCQFSA-N
norman_susdat_id: NS00001115
pubchem_cid: 222757
smiles: C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@@H]2O
inchi:
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1


name: Thioridazine
cas: 50-52-2
chebiid: CHEBI:9566
chemspiderid: 5253
dtxsid: DTXSID6023656
formula: C21H26N2S2
inchikey: KLBQZWRITKRQQV-UHFFFAOYSA-N
norman_susdat_id: NS00004673
pubchem_cid: 5452
smiles: CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1
inchi:
InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3


name: Chlorpromazine
cas: 50-53-3
chebiid: CHEBI:3647
chemspiderid: 2625
dtxsid: DTXSID0022808
formula: C17H19Cl1N2S1
inchikey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
norman_susdat_id: NS00001759
pubchem_cid: 2726
smiles: CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
inchi:
InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3


name: Quinidine sulphate
cas: 50-54-4
formula: C20H24N2O2.1/2H2O4S
inchikey: AKYHKWQPZHDOBW-VJAUXQICSA-N
norman_susdat_id: NS00093603
smiles: COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.OS(=O)(=O)O
inchi:
InChI=1/C20H24N2O2.H2O4S/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)


name: Reserpine
cas: 50-55-5
chebiid: CHEBI:28487
chemspiderid: 21242784
dtxsid: DTXSID7021237
formula: C33H40N2O9
inchikey: QEVHRUUCFGRFIF-MDEJGZGSSA-N
norman_susdat_id: NS00000355
pubchem_cid: 5770
smiles: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
inchi:
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1


name: Oxytocin
cas: 50-56-6
chemspiderid: 388434
dtxsid: DTXSID8048361
formula: C43H66N12O12S2
inchikey: XNOPRXBHLZRZKH-UHFFFAOYSA-N
norman_susdat_id: NS00014219
pubchem_cid: 5771
inchi:
InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1

smiles:
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O


name: Lypressin
cas: 50-57-7
chebiid: CHEBI:94802
chemspiderid: 559125
dtxsid: DTXSID8048575
formula: C46H65N13O12S2
inchikey: BJFIDCADFRDPIO-DZCXQCEKSA-N
norman_susdat_id: NS00032082
pubchem_cid: 644076
inchi:
InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29+,30+,31-,32-,33-,34+,35+/m0/s1

smiles:
NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N


name: Phendimetrazine hydrogen tartrate
cas: 50-58-8
formula: C12H17NO.C4H6O6
inchikey: VEPOHXYIFQMVHW-UHFFFAOYSA-N
norman_susdat_id: NS00078918
smiles: CC1C(OCCN1C)c2ccccc2.OC(C(O)C(=O)O)C(=O)O
inchi:
InChI=1/C12H17NO.C4H6O6/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-1(3(7)8)2(6)4(9)10/h3-7,10,12H,8-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)


name: Cephaloridine
cas: 50-59-9
chebiid: CHEBI:3537
chemspiderid: 5569
dtxsid: DTXSID9022782
formula: C19H18N3O4S2
inchikey: CZTQZXZIADLWOZ-CRAIPNDOSA-N
norman_susdat_id: NS00003093
pubchem_cid: 5773
smiles: [O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
inchi:
InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1


name: Phentolamine
cas: 50-60-2
chebiid: CHEBI:8081
chemspiderid: NA
dtxsid: DTXSID4023462
formula: C17H19N3O1
inchikey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
norman_susdat_id: NS00007720
pubchem_cid: 5775
smiles: Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1
inchi:
InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)


name: Hexobendine dihydrochloride
cas: 50-62-4
formula: C30H44N2O10.2ClH
inchikey: GIOKUMNZQFCEPI-UHFFFAOYSA-N
norman_susdat_id: NS00078835
smiles: Cl.Cl.COc1cc(cc(OC)c1OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2
inchi:
InChI=1/C30H44N2O10.2ClH/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6;;/h17-20H,9-16H2,1-8H3;2*1H


name: 5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide (Niclosamide)
cas: 50-65-7
chebiid: CHEBI:7553
chemspiderid: 4322
dtxsid: DTXSID7040362
formula: C13H8Cl2N2O4
inchikey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
norman_susdat_id: NS00000613
pubchem_cid: 4477
smiles: C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O
inchi:
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)


name: Actinomycin D
cas: 50-76-0
chebiid: CHEBI:125400
chemspiderid: 21427294
dtxsid: DTXSID9020031
formula: C62H86N12O16
inchikey: RJURFGZVJUQBHK-UHFFFAOYSA-N
norman_susdat_id: NS00001367
pubchem_cid: 2019
inchi:
InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)

smiles:
CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O


name: Floxuridine
cas: 50-91-9
chebiid: CHEBI:60761
chemspiderid: 5586
dtxsid: DTXSID3023057
formula: C9H11F1N2O5
inchikey: ODKNJVUHOIMIIZ-RRKCRQDMSA-N
norman_susdat_id: NS00015076
pubchem_cid: 5790
smiles: C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O
inchi:
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1


name: β-Eucaine
cas: 500-34-5
chemspiderid: 707915
dtxsid: DTXSID80877873
formula: C15H21NO2
inchikey: ZYHGIAPHLSTGMX-WCQYABFASA-N
norman_susdat_id: NS00114129
pubchem_cid: 808817
smiles: C[C@H]1C[C@H](CC(C)(C)N1)OC(=O)C1=CC=CC=C1
inchi:
InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/t11-,13+/m0/s1


name: Apoatropine
cas: 500-55-0
formula: C17H21NO2
inchikey: WPUIZWXOSDVQJU-ZSHCYNCHSA-N
norman_susdat_id: NS00043038
pubchem_cid: 64695
smiles: O=C(OC1CC2N(C)C(CC2)C1)C(=C)C=3C=CC=CC3
inchi:
InChI=1/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3


name: Thiambutosine
cas: 500-89-0
chemspiderid: 2273221
dtxsid: DTXSID20198175
formula: C19H25N3O1S1
inchikey: JYCBKPOKWDDOOV-UHFFFAOYSA-N
norman_susdat_id: NS00007872
pubchem_cid: 3002003
smiles: CCCCOc1ccc(NC(=S)Nc2ccc(cc2)N(C)C)cc1
inchi:
InChI=1S/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24)


name: Chlorantraniliprole
cas: 500008-45-7
chebiid: CHEBI:67113
chemspiderid: 9446648
dtxsid: DTXSID2044345
formula: C18H14Br1Cl2N5O2
inchikey: PSOVNZZNOMJUBI-UHFFFAOYSA-N
norman_susdat_id: NS00002799
pubchem_cid: 11271640
smiles: CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
inchi:
InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)


name: Venalstonine
cas: 5001-20-7
chemspiderid: 10207470
dtxsid: DTXSID10330027
formula: C21H24N2O2
inchikey: ZHVZVHMDHAWEBG-UHFFFAOYSA-N
norman_susdat_id: NS00094632
pubchem_cid: 821468
smiles: COC(=O)C1CC23CCC11NC4=CC=CC=C4C11CCN(CC=C2)C31
inchi:
InChI=1S/C21H24N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-7,15,18,22H,8-13H2,1H3


name: Calcium bis(4-O-(ß-D-galactosyl)-D-gluconate)
cas: 5001-51-4
formula: C12H22O12.1/2Ca
inchikey: RHEMCSSAABKPLI-UHFFFAOYSA-L
norman_susdat_id: NS00081724
smiles: OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(=O)O[Ca]OC(=O)C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO
inchi:
InChI=1/2C12H22O12.Ca/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;/h2*3-10,12-20H,1-2H2,(H,21,22);/q;;+2/p-2


name: Disodium 7,7'-iminobis[4-hydroxy-3-(phenylazo)naphthalene-2-sulphonate]
cas: 5001-72-9
dtxsid: DTXSID10889484
formula: C32H23N5O8S2
inchikey: OYUZMQYZGSMPII-UHFFFAOYSA-L
norman_susdat_id: NS00045153
pubchem_cid: 78699
inchi:
InChI=1/C32H23N5O8S2.2Na/c38-31-25-13-11-23(15-19(25)17-27(46(40,41)42)29(31)36-34-21-7-3-1-4-8-21)33-24-12-14-26-20(16-24)18-28(47(43,44)45)30(32(26)39)37-35-22-9-5-2-6-10-22;;/h1-18,33,38-39H,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=C(C=CC2=C(O)C1N=NC=3C=CC=CC3)NC=4C=CC=5C(C4)=CC(=C(N=NC=6C=CC=CC6)C5O)S(=O)(=O)[O-]


name: Fluphenazine decanoate
cas: 5002-47-1
chebiid: CHEBI:5124
chemspiderid: 3271
dtxsid: DTXSID7023069
formula: C32H44F3N3O2S1
inchikey: VIQCGTZFEYDQMR-UHFFFAOYSA-N
norman_susdat_id: NS00020519
pubchem_cid: 3388
smiles: CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3c(Sc4c2cc(cc4)C(F)(F)F)cccc3)CC1
inchi:
InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3


cas: 500218-22-4
dtxsid: DTXSID90882978
norman_susdat_id: NS00112032
name:
Siloxanes and Silicones, di-Me, 3-hydroxypropyl Me, Me 11-oxo-11-[(.gamma.-.omega.-perfluoroalkyl)oxy]undecyl, ethoxylated


name: Rilpivirine
cas: 500287-72-9
chemspiderid: 4953643
dtxsid: DTXSID10198189
formula: C22H18N6
inchikey: YIBOMRUWOWDFLG-UHFFFAOYSA-N
norman_susdat_id: NS00003602
pubchem_cid: 3006171
smiles: Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
inchi:
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)


name: Benorylate
cas: 5003-48-5
chebiid: CHEBI:135340
chemspiderid: 19846
dtxsid: DTXSID5022649
formula: C17H15N1O5
inchikey: FEJKLNWAOXSSNR-UHFFFAOYSA-N
norman_susdat_id: NS00003960
pubchem_cid: 21102
smiles: CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
inchi:
InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)


name: Mk-0873
cas: 500355-52-2
dtxsid: DTXSID80198191
formula: C25H18N4O3
inchikey: JJWKQXNHYDJXKF-UHFFFAOYSA-N
norman_susdat_id: NS00072043
pubchem_cid: 9919680
smiles: O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
inchi:
InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)


name: a-[2-[bis(isopropyl)amino]ethyl]-a-phenylpyridine-2-acetonitrile
cas: 5005-46-9
dtxsid: DTXSID30964500
formula: C21H27N3
inchikey: SSDIPWVFVFRNKB-UHFFFAOYSA-N
norman_susdat_id: NS00045775
pubchem_cid: 107361
smiles: N#CC(C1=NC=CC=C1)(C=2C=CC=CC2)CCN(C(C)C)C(C)C
inchi:
InChI=1/C21H27N3/c1-17(2)24(18(3)4)15-13-21(16-22,19-10-6-5-7-11-19)20-12-8-9-14-23-20/h5-12,14,17-18H,13,15H2,1-4H3


cas: 500701-62-2
dtxsid: DTXSID10897640
norman_susdat_id: NS00109475
name:
2-Propenoic acid, 2-methyl-, 2-(diethylamino)ethyl ester, polymer with α-fluoro-ω-[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl]poly(difluoromethylene), acetate (salt) (9CI)


name: Olomoucineii
cas: 500735-47-7
dtxsid: DTXSID60435137
formula: C19H26N6O2
inchikey: NDUVSANREQEDRE-CQSZACIVSA-N
norman_susdat_id: NS00070782
pubchem_cid: 5494414
smiles: CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
inchi:
InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1


name: Sodium bis(heptadecafluorooctyl)phosphinate
cas: 500776-69-2
dtxsid: DTXSID70896710
formula: C16F34NaO2P
inchikey: QCEIMULCENMQKJ-UHFFFAOYSA-M
norman_susdat_id: NS00111513
inchi:
InChI=1S/C16HF34O2P.Na/c17-1(18,5(25,26)9(33,34)13(41,42)43)3(21,22)7(29,30)11(37,38)15(47,48)53(51,52)16(49,50)12(39,40)8(31,32)4(23,24)2(19,20)6(27,28)10(35,36)14(44,45)46;/h(H,51,52);/q;+1/p-1

smiles:
[Na+].[O-]P(=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)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: Phenol, 3-pentadecyl-
cas: 501-24-6
chebiid: CHEBI:174189
chemspiderid: 61454
dtxsid: DTXSID9060108
formula: C21H36O1
inchikey: PTFIPECGHSYQNR-UHFFFAOYSA-N
norman_susdat_id: NS00020824
pubchem_cid: 68146
smiles: CCCCCCCCCCCCCCCc1cccc(O)c1
inchi:
InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3


name: 3-[(8Z)-Pentadec-8-en-1-yl]phenol
cas: 501-26-8
chebiid: CHEBI:146
chemspiderid: 4445148
dtxsid: DTXSID30872878
formula: C21H34O
inchikey: YLKVIMNNMLKUGJ-FPLPWBNLSA-N
norman_susdat_id: NS00094692
pubchem_cid: 5281854
smiles: CCCCCCC=C/CCCCCCCC1=CC(O)=CC=C1
inchi:
InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-


name: PD-0333941
cas: 501027-49-2
chemspiderid: 8310489
dtxsid: DTXSID2047307
formula: C23H22N2O4
inchikey: OMSPUVWUIHNYCS-UHFFFAOYSA-N
norman_susdat_id: NS00015639
pubchem_cid: 10134976
smiles: CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC4=C3C=CN4CCC(=O)O
inchi:
InChI=1S/C23H22N2O4/c1-16-19(24-23(29-16)17-6-3-2-4-7-17)12-15-28-21-9-5-8-20-18(21)10-13-25(20)14-11-22(26)27/h2-10,13H,11-12,14-15H2,1H3,(H,26,27)


name: N-(4-ethoxyphenyl)-3-hydroxy-4-[(2,4,5-trichlorophenyl)azo]naphthalene-2-carboxamide
cas: 5012-29-3
dtxsid: DTXSID10863481
formula: C25H18Cl3N3O3
inchikey: NADZJYYXBITLCC-UHFFFAOYSA-N
norman_susdat_id: NS00045156
pubchem_cid: 78711
smiles: O=C(NC1=CC=C(OCC)C=C1)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=C(Cl)C=C4Cl)=C2O
inchi:
InChI=1/C25H18Cl3N3O3/c1-2-34-16-9-7-15(8-10-16)29-25(33)18-11-14-5-3-4-6-17(14)23(24(18)32)31-30-22-13-20(27)19(26)12-21(22)28/h3-13,32H,2H2,1H3,(H,29,33)


name: 2,6-bis(1-methylheptadecyl)-p-cresol
cas: 5012-62-4
dtxsid: DTXSID70863482
formula: C43H80O
inchikey: GXUYCJJDHBJKHA-UHFFFAOYSA-N
norman_susdat_id: NS00045157
pubchem_cid: 62557
smiles: OC=1C(=CC(=CC1C(C)CCCCCCCCCCCCCCCC)C)C(C)CCCCCCCCCCCCCCCC
inchi:
InChI=1/C43H80O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(4)41-36-38(3)37-42(43(41)44)40(5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,39-40,44H,6-35H2,1-5H3


name: N-[3-(morpholin-4-yl)propyl]-5-oxo-5h,6h,11h-indeno[1,2-c]isoquinoline-9-sulfonamide
cas: 501364-82-5
formula: C23H25N3O4S
inchikey: LTZVLHHIAUKGBP-UHFFFAOYSA-N
norman_susdat_id: NS00071813
pubchem_cid: 9889396
smiles: O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2
inchi:
InChI=1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27)


name: Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-6-methyl-21-(phosphonooxy)-, disodium salt, (6a,11ß)-
cas: 5015-36-1
dtxsid: DTXSID30198222
formula: C22H31O8P
inchikey: FVKLXKOXTMCACB-VJWYNRERSA-N
norman_susdat_id: NS00046421
pubchem_cid: NA
smiles: [Na+].[Na+].O=C1C=CC2(C(=C1)C(C)CC3C4CCC(O)(C(=O)COP(=O)(O)O)C4(C)CC(O)C32)C
inchi:
InChI=1/C22H31O8P.2Na/c1-12-8-14-15-5-7-22(26,18(25)11-30-31(27,28)29)21(15,3)10-17(24)19(14)20(2)6-4-13(23)9-16(12)20;;/h4,6,9,12,14-15,17,19,24,26H,5,7-8,10-11H2,1-3H3,(H2,27,28,29);;/q;2*+1


name: N(4)-Acetylsulfadoxine
cas: 5018-54-2
chebiid: CHEBI:165190
chemspiderid: 141265
dtxsid: DTXSID20198231
formula: C14H16N4O5S1
inchikey: PBSUUNCQTRDFCM-UHFFFAOYSA-N
norman_susdat_id: NS00032012
pubchem_cid: 160773
smiles: COc1ncnc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)c1OC
inchi:
InChI=1S/C14H16N4O5S/c1-9(19)17-10-4-6-11(7-5-10)24(20,21)18-13-12(22-2)14(23-3)16-8-15-13/h4-8H,1-3H3,(H,17,19)(H,15,16,18)


name: Methyl tetra-O-acetyl-a-D-mannopyranoside
cas: 5019-24-9
formula: C15H22O10
inchikey: UYWUMFGDPBMNCA-MRLBHPIUSA-N
norman_susdat_id: NS00081686
smiles: CO[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C
inchi:
InChI=1/C15H22O10/c1-7(16)21-6-11-12(22-8(2)17)13(23-9(3)18)14(24-10(4)19)15(20-5)25-11/h11-15H,6H2,1-5H3


name: MN-25
cas: 501926-82-5
chemspiderid: 26286811
formula: C26H37N3O3
inchikey: VQGDMQICNRCQEH-UFKXBGGNSA-N
norman_susdat_id: NS00017642
pubchem_cid: 71308243
smiles: CC1(C2CCC(C2)(C1NC(=O)C3=CN(C4=C3C=CC=C4OC)CCN5CCOCC5)C)C
inchi:
InChI=1S/C26H37N3O3/c1-25(2)18-8-9-26(3,16-18)24(25)27-23(30)20-17-29(11-10-28-12-14-32-15-13-28)22-19(20)6-5-7-21(22)31-4/h5-7,17-18,24H,8-16H2,1-4H3,(H,27,30)/t18-,24-,26+/m1/s1


name: MN-25-2-Methyl derivative
cas: 501927-29-3
chemspiderid: 29341934
formula: C27H39N3O3
inchikey: XWGGGOMMJKYRJR-JRLVAEJTSA-N
norman_susdat_id: NS00018445
pubchem_cid: 91903172
smiles: CC1=C(C2=C(N1CCN3CCOCC3)C(=CC=C2)OC)C(=O)NC4C(C5CCC4(C5)C)(C)C
inchi:
InChI=1S/C27H39N3O3/c1-18-22(24(31)28-25-26(2,3)19-9-10-27(25,4)17-19)20-7-6-8-21(32-5)23(20)30(18)12-11-29-13-15-33-16-14-29/h6-8,19,25H,9-17H2,1-5H3,(H,28,31)/t19-,25-,27+/m1/s1


name: SB705498
cas: 501951-42-4
dtxsid: DTXSID20198236
formula: C17H16BrF3N4O
inchikey: JYILLRHXRVTRSH-GFCCVEGCSA-N
norman_susdat_id: NS00071038
pubchem_cid: 9910486
smiles: O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
inchi:
InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1


name: 4-{[4-(Dimethylamino)phenyl]diazenyl}benzene-1-sulfonic acid
cas: 502-02-3
chemspiderid: 10568
dtxsid: DTXSID3060112
formula: C14H15N3O3S1
inchikey: IETWCRRCPURZOC-UHFFFAOYSA-N
norman_susdat_id: NS00032014
pubchem_cid: 11037
smiles: CN(C)c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-]
inchi:
InChI=1S/C14H15N3O3S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20/h3-10H,1-2H3,(H,18,19,20)/b16-15+


name: hypoglycin B
cas: 502-37-4
chebiid: CHEBI:6332
chemspiderid: 390178
formula: C12H18N2O5
inchikey: UYDZYCPIQSRXKU-CIUDSAMLSA-N
norman_susdat_id: NS00003192
pubchem_cid: 441445
smiles: N[C@@H](CCC(=O)N[C@@H](C[C@@H]1CC1=C)C(O)=O)C(O)=O
inchi:
InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1


name: 1-cyano-3-(methylmercurio)guanidine
cas: 502-39-6
formula: C3H6HgN4
inchikey: JVJUWCMBRUMDDQ-UHFFFAOYSA-N
norman_susdat_id: NS00079958
smiles: C[Hg]NC(=N)NC#N
inchi:
InChI=1/C2H3N4.CH3.Hg/c3-1-6-2(4)5;;/h(H3-,4,5,6);1H3;/q-1;;+1/rC3H6HgN4/c1-4-8-3(6)7-2-5/h1H3,(H3,6,7,8)


name: Lycopene
cas: 502-65-8
chebiid: CHEBI:15948
chemspiderid: 394156
dtxsid: DTXSID2046593
formula: C40H56
inchikey: OAIJSZIZWZSQBC-GYZMGTAESA-N
norman_susdat_id: NS00013534
pubchem_cid: 446925
smiles: CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
inchi:
InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+


name: Hentricontan-16-one
cas: 502-73-8
chebiid: CHEBI:5658
dtxsid: DTXSID00198239
formula: C31H62O
inchikey: UNRFDARCMOHDBJ-UHFFFAOYSA-N
norman_susdat_id: NS00043126
pubchem_cid: 94741
smiles: O=C(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
inchi:
InChI=1/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3


cas: 502135-45-7
dtxsid: DTXSID30882811
norman_susdat_id: NS00109965
name:
2-Butenedioic acid (2Z)-, bis(2-ethylhexyl) ester, polymers with N-(hydroxymethyl)-2-propenamide, .gamma.-.omega.-perfluoro-C8-18-alkyl acrylate and vinyl chloride


name: N-t-Boc Valacyclovir
cas: 502421-44-5
chemspiderid: 11478815
dtxsid: DTXSID10436492
formula: C18H28N6O6
inchikey: FGLBYLSLCQBNHV-UHFFFAOYSA-N
norman_susdat_id: NS00001216
pubchem_cid: 22592980
smiles: CC(C)C(NC(=O)OC(C)(C)C)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O
inchi:
InChI=1S/C18H28N6O6/c1-10(2)11(21-17(27)30-18(3,4)5)15(26)29-7-6-28-9-24-8-20-12-13(24)22-16(19)23-14(12)25/h8,10-11H,6-7,9H2,1-5H3,(H,21,27)(H3,19,22,23,25)


name: Figopitant
cas: 502422-74-4
dtxsid: DTXSID20964539
formula: C27H31F6N3O
inchikey: HUTHJVYJUPXHDF-DEOSSOPVSA-N
norman_susdat_id: NS00072042
pubchem_cid: 9914857
smiles: CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1
inchi:
InChI=1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/t24-/m0/s1


name: n-Hexadecyl-gallate
cas: 5026-65-3
chemspiderid: 71073
dtxsid: DTXSID00198254
formula: C23H38O5
inchikey: TYCUSKFOGZNIBO-UHFFFAOYSA-N
norman_susdat_id: NS00032025
pubchem_cid: 78729
smiles: CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
inchi:
InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3


name: 4-(Diglycidylamino)phenyl glycidyl ether
cas: 5026-74-4
chemspiderid: 56325
dtxsid: DTXSID8027585
formula: C15H19N1O4
inchikey: AHIPJALLQVEEQF-UHFFFAOYSA-N
norman_susdat_id: NS00008652
pubchem_cid: 62558
smiles: C(Oc1ccc(cc1)N(CC1CO1)CC1CO1)C1CO1
inchi:
InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2


name: Sonolisib
cas: 502632-66-8
chebiid: CHEBI:65345
dtxsid: DTXSID80198257
formula: C29H35NO8
inchikey: QIUASFSNWYMDFS-NILGECQDSA-N
norman_susdat_id: NS00071885
pubchem_cid: 9849735
smiles: C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
inchi:
InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1


name: Lonidamine
cas: 50264-69-2
chebiid: CHEBI:50138
chemspiderid: 36170
dtxsid: DTXSID5020782
formula: C15H10Cl2N2O2
inchikey: WDRYRZXSPDWGEB-UHFFFAOYSA-N
norman_susdat_id: NS00032024
pubchem_cid: 39562
smiles: OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2c1cccc2
inchi:
InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)


