 | | ADT | | Name: | 3'-DEOXY-3'-ACETAMIDO-THYMIDINE | | Formula: | C12 H17 N3 O5 | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(NC(=O)C)C2)CO | | InChi: | InChI=1S/C12H17N3O5/c1-6-4-15(12(19)14-11(6)18)10-3-8(13-7(2)17)9(5-16)20-10/h4,8-10,16H,3,5H2,1-2H3,(H,13,17)(H,14,18,19)/t8-,9+,10+/m0/s1 | | Synonyms: | ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL) | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 3'-(acetylamino)-3'-deoxythymidine |
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 | | ADU | | Name: | 3'-DEOXY-3'-ACETAMIDO-URIDINE | | Formula: | C11 H15 N3 O6 | | SMILES: | O=C1NC(=O)N(C=C1)C2OC(C(NC(=O)C)C2O)CO | | InChi: | InChI=1S/C11H15N3O6/c1-5(16)12-8-6(4-15)20-10(9(8)18)14-3-2-7(17)13-11(14)19/h2-3,6,8-10,15,18H,4H2,1H3,(H,12,16)(H,13,17,19)/t6-,8-,9?,10-/m1/s1 | | Synonyms: | ((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL) | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 3'-(acetylamino)-3'-deoxyuridine |
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 | | 0UT | | Name: | hydroxy(diphenyl)acetic acid | | Formula: | C14 H12 O3 | | SMILES: | O=C(O)C(O)(c1ccccc1)c2ccccc2 | | InChi: | InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16) | | Synonyms: | Benzillic acid | | Definition date: | 2012-06-22 | | Last modified: | 2021-03-01 | | Release date: | 2013-10-30 | | Identifier: | hydroxy(diphenyl)acetic acid |
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 | | 0V4 | | Name: | (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside | | Formula: | C27 H44 O8 | | SMILES: | O(C3C1=C(C(C)C)CCC1(C=C2C(COC)CCC2C(C3O)C)C)C4OC(C(O)C(O)C4O)CO | | InChi: | InChI=1S/C27H44O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h10,13-15,17,19,21-26,28-32H,6-9,11-12H2,1-5H3/b18-10-/t14-,15-,17+,19-,21-,22-,23+,24-,25-,26-,27-/m1/s1 | | Synonyms: | 16-O-Me-Fusicoccin H | | Definition date: | 2012-06-28 | | Last modified: | 2021-03-01 | | Release date: | 2013-05-08 | | Identifier: | (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside |
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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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 | | 0XR | | Name: | ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | | Formula: | C11 H12 O4 | | SMILES: | O=C(OCC)C=Cc1cc(O)c(O)cc1 | | InChi: | InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ | | Synonyms: | ethyl caffeate | | Definition date: | 2012-08-31 | | Last modified: | 2021-03-01 | | Release date: | 2012-10-19 | | Identifier: | ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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 | | 0YR | | Name: | (2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide | | Formula: | C5 H11 N O6 | | SMILES: | O=C(NO)C(O)C(O)C(O)CO | | InChi: | InChI=1S/C5H11NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-4,7-10,12H,1H2,(H,6,11)/t2-,3-,4-/m1/s1 | | Synonyms: | D-ribonohydroxamate | | Definition date: | 2012-09-17 | | Last modified: | 2021-03-01 | | Release date: | 2012-10-26 | | Identifier: | (2R,3R,4R)-N,2,3,4,5-pentahydroxypentanamide (non-preferred name) |
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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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 | | 0ZI | | Name: | amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium | | Formula: | C25 H39 N6 O3 S | | SMILES: | O=C(N1CCC(CC)CC1)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])N | | InChi: | InChI=1S/C25H38N6O3S/c1-4-18-13-16-31(17-14-18)24(32)21(10-7-15-28-25(26)27)29-35(33,34)23-12-6-8-19-20(23)9-5-11-22(19)30(2)3/h5-6,8-9,11-12,18,21,29H,4,7,10,13-17H2,1-3H3,(H4,26,27,28)/p+1/t21-/m0/s1 | | Synonyms: | DAPA | | Definition date: | 2008-08-05 | | Last modified: | 2021-03-01 | | Identifier: | amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium |
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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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 | | 10B | | Name: | N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohydroxamic acid | | Formula: | C17 H20 N2 O5 S | | SMILES: | O=S(=O)(N(OC(C)C)CC(=O)NO)c2ccc(c1ccccc1)cc2 | | InChi: | InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20) | | Synonyms: | N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide | | Definition date: | 2012-09-18 | | Last modified: | 2021-03-01 | | Release date: | 2013-04-24 | | Identifier: | N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide |
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 | | 10T | | Name: | 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid | | Formula: | C19 H24 N2 O2 | | SMILES: | O=C(O)c1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)C)C | | InChi: | InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23) | | Synonyms: | TAK-986 | | Definition date: | 2010-08-06 | | Last modified: | 2021-03-01 | | Identifier: | 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid |
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 | | 110 | | Name: | 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER | | Formula: | C28 H38 N4 O7 S | | SMILES: | O=C(OCCCC)C(O)C(NC(=O)c1ccc2n1C(=O)CN(C2)S(=O)(=O)Cc3ccccc3)C4CCC(N)CC4 | | InChi: | InChI=1S/C28H38N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,13-14,20-21,25-26,34H,2-3,9-12,15-18,29H2,1H3,(H,30,35)/t20-,21-,25-,26-/m0/s1 | | Synonyms: | BCH-10556 | | Definition date: | 2000-11-07 | | Last modified: | 2021-03-01 | | Identifier: | butyl (2S,3S)-3-(trans-4-aminocyclohexyl)-3-({[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoate |
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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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 | | 12V | | Name: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Formula: | C17 H27 N3 O16 P2 S | | SMILES: | O=P(OC1SC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O | | InChi: | InChI=1S/C17H27N3O16P2S/c1-6(22)18-10-13(26)12(25)8(4-21)39-16(10)35-38(31,32)36-37(29,30)33-5-7-11(24)14(27)15(34-7)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m1/s1 | | Synonyms: | URIDINE DIPHOSPHO-5-THIO-N-ACETYLGLUCOSAMINE | | Definition date: | 2012-06-19 | | Last modified: | 2021-03-01 | | Release date: | 2012-10-19 | | Identifier: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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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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 | | 146 | | Name: | [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE] | | Formula: | C49 H44 N8 O5 | | SMILES: | O=C(Nc1nc2ccccc2n1)c3cc(ccc3)CN5C(=O)N(C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6)Cc7cccc(c7)C(=O)Nc9nc8ccccc8n9 | | InChi: | InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1 | | Synonyms: | SD146 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]dimethanediyl}bis(N-1H-benzimidazol-2-ylbenzamide) |
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 | | 16N | | Name: | 2,3-dihydro-1H-indene | | Formula: | C9 H10 | | SMILES: | c1cccc2c1CCC2 | | InChi: | InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2 | | Synonyms: | indan | | Definition date: | 2012-10-22 | | Last modified: | 2021-03-01 | | Release date: | 2013-10-30 | | Identifier: | 2,3-dihydro-1H-indene |
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 | | 16R | | Name: | (methylsulfanyl)benzene | | Formula: | C7 H8 S | | SMILES: | CSc1ccccc1 | | InChi: | InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 | | Synonyms: | methyl phenyl sulfide | | Definition date: | 2012-10-22 | | Last modified: | 2021-03-01 | | Release date: | 2013-10-30 | | Identifier: | (methylsulfanyl)benzene |
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 | | 16Z | | Name: | (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol | | Formula: | C13 H19 N O3 | | SMILES: | OC2C(c1ccc(OC)cc1)N(C)C(C)C2O | | InChi: | InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12+,13-/m0/s1 | | Synonyms: | 4-epi-(+)-Codonopsinine | | Definition date: | 2013-03-08 | | Last modified: | 2021-03-01 | | Release date: | 2013-09-18 | | Identifier: | (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol |
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 | | 173 | | Name: | BENZOYL-FORMIC ACID | | Formula: | C8 H6 O3 | | SMILES: | O=C(C(=O)O)c1ccccc1 | | InChi: | InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) | | Synonyms: | OXO(PHENYL)ACETIC ACID | | Definition date: | 2004-04-09 | | Last modified: | 2021-03-01 | | Identifier: | oxo(phenyl)acetic acid |
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 | | 17S | | Name: | N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine | | Formula: | C15 H21 N3 O6 S | | SMILES: | S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(OC)cc2 | | InChi: | InChI=1S/C15H21N3O6S/c1-23-9-4-2-8(3-5-9)6-16-18-15(25)17-14-13(22)12(21)11(20)10(7-19)24-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,25)/b16-6+/t10-,11-,12+,13-,14-/m1/s1 | | Synonyms: | 4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone | | Definition date: | 2010-05-03 | | Last modified: | 2021-03-01 | | Identifier: | N-{[(2E)-2-(4-methoxybenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine |
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 | | 180 | | Name: | 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID | | Formula: | C22 H26 N4 O5 S3 | | SMILES: | O=S(=O)(c1cccnc1)NC(C(=O)O)CNC(=O)c2sc3sc(cc3c2)CCC4CCNCC4 | | InChi: | InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m1/s1 | | Synonyms: | MERCK L739758 | | Definition date: | 2004-07-20 | | Last modified: | 2021-03-01 | | Identifier: | 3-({[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine |
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