 | | QDN | | Name: | Quinidine | | Formula: | C20 H24 N2 O2 | | SMILES: | O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C | | InChi: | InChI=1S/C20H24N2O2/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/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 | | Synonyms: | (9S)-6'-methoxycinchonan-9-ol | | Definition date: | 2014-10-15 | | Last modified: | 2021-03-01 | | Release date: | 2015-01-14 | | Identifier: | (9S)-6'-methoxycinchonan-9-ol |
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 | | R9T | | Name: | (1~{R})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline | | Formula: | C20 H25 N O4 | | SMILES: | COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23)cc1OC | | InChi: | InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/t16-/m1/s1 | | Synonyms: | R-Tetrahydropapaverine | | Definition date: | 2016-07-11 | | Last modified: | 2021-03-01 | | Release date: | 2016-09-07 | | Identifier: | (1~{R})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline |
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 | | KPT | | Name: | 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium | | Formula: | C19 H14 N O4 | | SMILES: | O1c3c(OC1)c2c[n+]6c(cc2cc3)c5cc4OCOc4cc5CC6 | | InChi: | InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1 | | Synonyms: | Coptisine | | Definition date: | 2012-01-17 | | Last modified: | 2021-03-01 | | Release date: | 2013-01-18 | | Identifier: | 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium |
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 | | N7P | | Name: | 1-ACETYL-L-PROLINE | | Formula: | C7 H11 N O3 | | SMILES: | OC(=O)C1N(C(=O)C)CCC1 | | InChi: | InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1 | | Synonyms: | N-ACETYLPROLINE | | Definition date: | 2003-02-21 | | Last modified: | 2021-03-01 | | Identifier: | 1-acetyl-L-proline |
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 | | SKA | | Name: | 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE | | Formula: | C9 H9 Cl2 N | | SMILES: | Clc1c(Cl)ccc2c1CNCC2 | | InChi: | InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2 | | Synonyms: | SK&F 64139 | | Definition date: | 2005-03-02 | | Last modified: | 2021-03-01 | | Identifier: | 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline |
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 | | SLC | | Name: | SELENO-CAPTOPRIL | | Formula: | C9 H13 N O3 Se | | SMILES: | O=C(O)C1N(C(=O)C(=C)C[SeH])CCC1 | | InChi: | InChI=1S/C9H13NO3Se/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h7,14H,1-5H2,(H,12,13)/t7-/m0/s1 | | Synonyms: | 1-[2-(SELANYLMETHYL)ACRYLOYL]-L-PROLINE | | Definition date: | 2011-03-22 | | Last modified: | 2021-03-01 | | Identifier: | 1-[2-(selanylmethyl)acryloyl]-L-proline |
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 | | SLO | | Name: | 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid | | Formula: | C20 H17 F O4 S | | SMILES: | O=S(=O)(c1ccc(cc1)/C=C3c2ccc(F)cc2C(=C3C)CC(=O)O)C | | InChi: | InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- | | Synonyms: | sulindac sulfone | | Definition date: | 2011-05-19 | | Last modified: | 2021-03-01 | | Identifier: | {(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-inden-3-yl}acetic acid |
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 | | SMZ | | Name: | N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine | | Formula: | C7 H15 N3 O2 S | | SMILES: | O=C(O)C(N)CCCNC(=[N@H])SC | | InChi: | InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1 | | Synonyms: | S-methyl-L-thiocitrulline | | Definition date: | 2008-01-15 | | Last modified: | 2021-03-01 | | Identifier: | N~5~-[(Z)-imino(methylsulfanyl)methyl]-L-ornithine |
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 | | SN6 | | Name: | 1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMIDO]ANILINO]PYRIDINIUM | | Formula: | C29 H27 N5 O | | SMILES: | O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3)Nc5c4c(cccc4)[n+](cc5)C | | InChi: | InChI=1S/C29H25N5O/c1-33-18-15-25(16-19-33)30-22-11-13-24(14-12-22)32-29(35)21-7-9-23(10-8-21)31-27-17-20-34(2)28-6-4-3-5-26(27)28/h3-20H,1-2H3,(H,32,35)/p+2 | | Synonyms: | SN6999 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 1-methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium |
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 | | SN7 | | Name: | 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMIDO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE | | Formula: | C29 H29 N7 O | | SMILES: | O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3N)Nc5c4c(ccc(c4)N)[n+](cc5)C | | InChi: | InChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-20-4-6-21(7-5-20)34-29(37)24-9-8-23(18-26(24)31)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2 | | Synonyms: | SN7167 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 6-amino-4-{[3-amino-4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}-1-methylquinolinium |
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 | | SN8 | | Name: | 1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM | | Formula: | C30 H47 N5 O | | SMILES: | O=C(NC2CCC(NC1CCN(C)CC1)CC2)C5CCC(NC=4c3cc(ccc3N(C)CC=4)C)CC5 | | InChi: | InChI=1S/C30H47N5O/c1-21-4-13-29-27(20-21)28(16-19-35(29)3)32-24-7-5-22(6-8-24)30(36)33-25-11-9-23(10-12-25)31-26-14-17-34(2)18-15-26/h4,13,16,20,22-26,31-32H,5-12,14-15,17-19H2,1-3H3,(H,33,36)/t22?,23-,24?,25+ | | Synonyms: | SN8315 | | Definition date: | 2005-05-20 | | Last modified: | 2021-03-01 | | Identifier: | trans-4-[(1,6-dimethyl-1,2-dihydroquinolin-4-yl)amino]-N-{cis-4-[(1-methylpiperidin-4-yl)amino]cyclohexyl}cyclohexanecarboxamide |
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 | | 2TC | | Name: | (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBONITRILE | | Formula: | C22 H21 Cl N2 O7 | | SMILES: | O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c12)C)CC4C3(O)C(=O)C(C#N)=C(O)C4N(C)C | | InChi: | InChI=1S/C22H21ClN2O7/c1-21(16-12(23)4-5-13(26)15(16)20(30)32-21)9-6-11-17(25(2)3)18(28)10(8-24)19(29)22(11,31)14(27)7-9/h4-5,9,11,17,26,28,31H,6-7H2,1-3H3/t9-,11-,17-,21-,22-/m0/s1 | | Synonyms: | 7-CHLOR-2-CYANO-ISO-TETRACYCLINE | | Definition date: | 2010-02-18 | | Last modified: | 2021-03-01 | | Identifier: | (4S,4aS,6S,8aS)-6-[(1S)-7-chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonitrile |
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 | | KYA | | Name: | 4-hydroxyquinoline-2-carboxylic acid | | Formula: | C10 H7 N O3 | | SMILES: | O=C(O)c1nc2ccccc2c(O)c1 | | InChi: | InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) | | Synonyms: | Kynurenic acid | | Definition date: | 2011-03-15 | | Last modified: | 2021-03-01 | | Identifier: | 4-hydroxyquinoline-2-carboxylic acid |
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 | | 2TS | | Name: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide | | Formula: | C26 H36 Cl N7 O4 S | | SMILES: | O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CCCNC(=[N@H])N)CCC3 | | InChi: | InChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23+/m1/s1 | | Synonyms: | (S)-1-((R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoyl)-pyrrolidine-2-carboxylic acid 2aminomethyl-5-chloro-benzylamide | | Definition date: | 2008-10-01 | | Last modified: | 2021-03-01 | | Identifier: | N~2~-(benzylsulfonyl)-D-arginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
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 | | 0WM | | Name: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide | | Formula: | C24 H25 Cl F N5 O3 | | SMILES: | Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)/C=C/CN(C)C | | InChi: | InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 | | Synonyms: | Afatinib | | Definition date: | 2012-07-26 | | Last modified: | 2021-03-01 | | Release date: | 2012-08-24 | | Identifier: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide |
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 | | 0XE | | Name: | 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid | | Formula: | C21 H18 O11 | | SMILES: | O=C(O)C4OC(Oc3c(O)c(O)c2c(OC(c1ccccc1)=CC2=O)c3)C(O)C(O)C4O | | InChi: | InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 | | Synonyms: | Baicalin | | Definition date: | 2012-09-14 | | Last modified: | 2021-03-01 | | Release date: | 2012-11-23 | | Identifier: | 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid |
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 | | 2W2 | | Name: | N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid | | Formula: | C11 H20 N4 O6 | | SMILES: | O=C(O)C(NC(C(=O)O)CCC(=O)O)CCCNC(=[N@H])N | | InChi: | InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1 | | Synonyms: | Nopaline | | Definition date: | 2014-02-28 | | Last modified: | 2021-03-01 | | Release date: | 2014-10-22 | | Identifier: | N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid |
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 | | 0YS | | Name: | (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline | | Formula: | C18 H21 Cl2 N3 O9 | | SMILES: | O=C(O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)O)CC2 | | InChi: | InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1 | | Synonyms: | (-)-kaitocephalin | | Definition date: | 2012-09-17 | | Last modified: | 2021-03-01 | | Release date: | 2012-10-12 | | Identifier: | (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline |
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 | | 105 | | Name: | N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID | | Formula: | C12 H12 B Cl N2 O4 | | SMILES: | Clc1ccccc1c2noc(c2C(=O)NCB(O)O)C | | InChi: | InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17) | | Synonyms: | CLOXACILLIN DERIVATIVE | | Definition date: | 2000-09-27 | | Last modified: | 2021-03-01 | | Identifier: | [({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)methyl]boronic acid |
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 | | 10U | | Name: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide | | Formula: | C20 H29 N5 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCC2)CCC3 | | InChi: | InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1 | | Synonyms: | (2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide | | Definition date: | 2007-12-04 | | Last modified: | 2021-03-01 | | Identifier: | N-cyclopentylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
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 | | 11X | | Name: | N-(pyridin-3-ylmethyl)aniline | | Formula: | C12 H12 N2 | | SMILES: | n1cccc(c1)CNc2ccccc2 | | InChi: | InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2 | | Synonyms: | PHENYL-PYRIDIN-3-YLMETHYL-AMINE | | Definition date: | 2008-09-18 | | Last modified: | 2021-03-01 | | Identifier: | N-(pyridin-3-ylmethyl)aniline |
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 | | 12U | | Name: | N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C22 H33 N5 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCC2)CCC3 | | InChi: | InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1 | | Synonyms: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)ethanoyl]pyrrolidine-2-carboxamide | | Definition date: | 2008-01-15 | | Last modified: | 2021-03-01 | | Identifier: | N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
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 | | 13U | | Name: | N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C23 H35 N5 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCCC2)CCC3 | | InChi: | InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1 | | Synonyms: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)ethanoyl]pyrrolidine-2-carboxamide | | Definition date: | 2008-02-06 | | Last modified: | 2021-03-01 | | Identifier: | N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
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 | | L9R | | Name: | (2S)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate | | Formula: | C44 H86 N O8 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCC=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m0/s1 | | Synonyms: | 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine | | Definition date: | 2010-03-19 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate |
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 | | 35P | | Name: | (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid | | Formula: | C16 H20 N2 O5 S | | SMILES: | c1c(cccc1)OCC(=O)NC(C2NC(C(S2)(C)C)C(O)=O)C=O | | InChi: | InChI=1S/C16H20N2O5S/c1-16(2)13(15(21)22)18-14(24-16)11(8-19)17-12(20)9-23-10-6-4-3-5-7-10/h3-8,11,13-14,18H,9H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1 | | Synonyms: | OPEN FORM - PENICILLIN V | | Definition date: | 2014-06-19 | | Last modified: | 2021-03-01 | | Release date: | 2014-07-08 | | Identifier: | (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid |
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