| YQB | Name: | (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium | Formula: | C24 H25 N5 O3 | SMILES: | O=C(O)c1ccccc1NC(C)C1=CC(C)=CN2C1=NC(=C(C#N)C2=O)N1CCCCC1 | InChi: | InChI=1S/C24H25N5O3/c1-15-12-18(16(2)26-20-9-5-4-8-17(20)24(31)32)22-27-21(28-10-6-3-7-11-28)19(13-25)23(30)29(22)14-15/h4-5,8-9,12,14,16,26H,3,6-7,10-11H2,1-2H3,(H,31,32)/t16-/m1/s1 | Definition date: | 2023-12-08 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 2-({(1R)-1-[(5S)-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl}amino)benzoic acid |
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| ZBL | Name: | 8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine | Formula: | C25 H27 Cl N2 O7 | SMILES: | Clc1cc2CCc3cc(O)cnc3C(c2cc1)=C1/CCN(CC1)C1OC(C(O)C(O)C1O)C(=O)O | InChi: | InChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(29)11-27-19(14)18(17)12-5-7-28(8-6-12)24-22(32)20(30)21(31)23(35-24)25(33)34/h3-4,9-11,20-24,29-32H,1-2,5-8H2,(H,33,34)/t20-,21-,22+,23-,24+/m0/s1 | Definition date: | 2023-03-08 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine |
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| ZV1 | Name: | N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid | Formula: | C23 H26 F N5 O6 | SMILES: | O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCCCn1ccc2N=C(N)NC(=O)c21 | InChi: | InChI=1S/C23H26FN5O6/c24-15-12-13(5-6-14(15)20(32)26-17(22(34)35)7-8-18(30)31)4-2-1-3-10-29-11-9-16-19(29)21(33)28-23(25)27-16/h5-6,9,11-12,17H,1-4,7-8,10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t17-/m1/s1 | Definition date: | 2023-04-05 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid |
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| ZVR | Name: | N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]-2-fluorobenzoyl}-L-glutamic acid | Formula: | C21 H22 F N5 O6 | SMILES: | O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCn1ccc2N=C(N)NC(=O)c21 | InChi: | InChI=1S/C21H22FN5O6/c22-13-10-11(2-1-8-27-9-7-14-17(27)19(31)26-21(23)25-14)3-4-12(13)18(30)24-15(20(32)33)5-6-16(28)29/h3-4,7,9-10,15H,1-2,5-6,8H2,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)/t15-/m0/s1 | Definition date: | 2023-04-06 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]-2-fluorobenzoyl}-L-glutamic acid |
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| ZG5 | Name: | 11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine | Formula: | C23 H25 N3 O6 S | SMILES: | O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)C1=Nc2ccccc2Sc2ccccc21 | InChi: | InChI=1S/C23H25N3O6S/c27-17-18(28)20(23(30)31)32-22(19(17)29)26-11-9-25(10-12-26)21-13-5-1-3-7-15(13)33-16-8-4-2-6-14(16)24-21/h1-8,17-20,22,27-29H,9-12H2,(H,30,31)/t17-,18-,19+,20-,22+/m0/s1 | Definition date: | 2023-03-09 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine |
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| XGK | Name: | (E)-4-(4-hydroxystyryl)benzoic acid | Formula: | C15 H12 O3 | SMILES: | OC(=O)c1ccc(C=Cc2ccc(O)cc2)cc1 | InChi: | InChI=1S/C15H12O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H,(H,17,18) | Synonyms: | 4-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid | Definition date: | 2023-11-01 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 4-[(~{E})-2-(4-hydroxyphenyl)ethenyl]benzoic acid |
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| XGQ | Name: | (Z)-4-(4-hydroxystyryl)benzoic acid | Formula: | C15 H12 O3 | SMILES: | OC(=O)c1ccc(C=Cc2ccc(O)cc2)cc1 | InChi: | InChI=1S/C15H12O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H,(H,17,18) | Synonyms: | 4-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzoic acid | Definition date: | 2023-11-01 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 4-[(~{Z})-2-(4-hydroxyphenyl)ethenyl]benzoic acid |
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| X1W | Name: | N5-[(3S,4R)-4-phenylmethoxypyrrolidin-3-yl]-N7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine | Formula: | C27 H32 N6 O | SMILES: | CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4OCc5ccccc5)nc12 | InChi: | InChI=1S/C27H32N6O/c1-19(2)22-15-30-33-26(29-14-20-9-5-3-6-10-20)13-25(32-27(22)33)31-23-16-28-17-24(23)34-18-21-11-7-4-8-12-21/h3-13,15,19,23-24,28-29H,14,16-18H2,1-2H3,(H,31,32)/t23-,24+/m0/s1 | Definition date: | 2023-05-30 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | ~{N}5-[(3~{S},4~{R})-4-phenylmethoxypyrrolidin-3-yl]-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine |
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| X2H | Name: | ~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine | Formula: | C22 H32 N6 | SMILES: | CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12 | InChi: | InChI=1S/C22H32N6/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27) | Definition date: | 2023-05-31 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | ~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine |
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| XZK | Name: | N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide | Formula: | C14 H10 Cl N3 O4 | SMILES: | O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([O-])=O | InChi: | InChI=1S/C14H10ClN3O4/c15-12-6-5-10(18(21)22)7-11(12)14(20)17-9-3-1-8(2-4-9)13(16)19/h1-7H,(H2,16,19)(H,17,20) | Definition date: | 2022-12-15 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide |
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| XII | Name: | (3R)-3,5,5-trihydroxy-3-methylpentanoic acid | Formula: | C6 H12 O5 | SMILES: | OC(=O)CC(O)(C)CC(O)O | InChi: | InChI=1S/C6H12O5/c1-6(11,2-4(7)8)3-5(9)10/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t6-/m1/s1 | Definition date: | 2023-06-06 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | (3R)-3,5,5-trihydroxy-3-methylpentanoic acid |
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| XIJ | Name: | 4-(4-aminophenethyl)benzoic acid | Formula: | C15 H15 N O2 | SMILES: | Nc1ccc(CCc2ccc(cc2)C(O)=O)cc1 | InChi: | InChI=1S/C15H15NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10H,1-2,16H2,(H,17,18) | Synonyms: | 4-[2-(4-aminophenyl)ethyl]benzoic acid | Definition date: | 2023-11-02 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 4-[2-(4-aminophenyl)ethyl]benzoic acid |
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| XIP | Name: | 4-(4-aminostyryl)benzoic acid | Formula: | C15 H13 N O2 | SMILES: | Nc1ccc(cc1)C=Cc2ccc(cc2)C(O)=O | InChi: | InChI=1S/C15H13NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10H,16H2,(H,17,18) | Synonyms: | 4-[2-(4-aminophenyl)ethenyl]benzoic acid | Definition date: | 2023-11-02 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 4-[2-(4-aminophenyl)ethenyl]benzoic acid |
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| X2Z | Name: | ~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine | Formula: | C21 H28 N6 | SMILES: | CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCCNC4)nc12 | InChi: | InChI=1S/C21H28N6/c1-15(2)18-14-24-27-20(23-12-16-7-4-3-5-8-16)11-19(26-21(18)27)25-17-9-6-10-22-13-17/h3-5,7-8,11,14-15,17,22-23H,6,9-10,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1 | Definition date: | 2023-05-31 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | ~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine |
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| XIT | Name: | 4-(4-hydroxyphenethyl)benzoic acid | Formula: | C15 H14 O3 | SMILES: | OC(=O)c1ccc(CCc2ccc(O)cc2)cc1 | InChi: | InChI=1S/C15H14O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10,16H,1-2H2,(H,17,18) | Synonyms: | 4-[2-(4-hydroxyphenyl)ethyl]benzoic acid | Definition date: | 2023-11-02 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 4-[2-(4-hydroxyphenyl)ethyl]benzoic acid |
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| ZKE | Name: | Mevaldyl-Coenzyme A | Formula: | C27 H46 N7 O20 P3 S | SMILES: | O=C(O)CC(C)(O)CC(O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O | InChi: | InChI=1S/C27H46N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,17,19-21,25,38-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,17-,19-,20-,21+,25-,27+/m1/s1 | Synonyms: | (3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name) | Definition date: | 2023-06-27 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | (3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name) |
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| X3Z | Name: | (2S,3S)-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol | Formula: | C20 H26 Br N5 O3 | SMILES: | CC(C)c1cnn2c(NCc3ccccc3Br)cc(N[CH](CO)[CH](O)CO)nc12 | InChi: | InChI=1S/C20H26BrN5O3/c1-12(2)14-9-23-26-19(22-8-13-5-3-4-6-15(13)21)7-18(25-20(14)26)24-16(10-27)17(29)11-28/h3-7,9,12,16-17,22,27-29H,8,10-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1 | Definition date: | 2023-05-31 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | (2~{S},3~{S})-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol |
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| X4F | Name: | (3R,4S)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol | Formula: | C20 H26 N6 O | SMILES: | CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4O)nc12 | InChi: | InChI=1S/C20H26N6O/c1-13(2)15-10-23-26-19(22-9-14-6-4-3-5-7-14)8-18(25-20(15)26)24-16-11-21-12-17(16)27/h3-8,10,13,16-17,21-22,27H,9,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1 | Definition date: | 2023-05-31 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | (3~{R},4~{S})-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol |
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| X4L | Name: | N7-(phenylmethyl)-3-propan-2-yl-N5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine | Formula: | C20 H26 N6 | SMILES: | CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCNC4)nc12 | InChi: | InChI=1S/C20H26N6/c1-14(2)17-13-23-26-19(22-11-15-6-4-3-5-7-15)10-18(25-20(17)26)24-16-8-9-21-12-16/h3-7,10,13-14,16,21-22H,8-9,11-12H2,1-2H3,(H,24,25)/t16-/m1/s1 | Definition date: | 2023-05-31 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | ~{N}7-(phenylmethyl)-3-propan-2-yl-~{N}5-[(3~{R})-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine |
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| X4Q | Name: | N7-(phenylmethyl)-3-propan-2-yl-N5-[(3S)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine | Formula: | C20 H26 N6 | SMILES: | CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCNC4)nc12 | InChi: | InChI=1S/C20H26N6/c1-14(2)17-13-23-26-19(22-11-15-6-4-3-5-7-15)10-18(25-20(17)26)24-16-8-9-21-12-16/h3-7,10,13-14,16,21-22H,8-9,11-12H2,1-2H3,(H,24,25)/t16-/m0/s1 | Definition date: | 2023-05-31 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | ~{N}7-(phenylmethyl)-3-propan-2-yl-~{N}5-[(3~{S})-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine |
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| X50 | Name: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol | Formula: | C22 H30 N6 O2 | SMILES: | CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC[CH]4O)nc12 | InChi: | InChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m1/s1 | Definition date: | 2023-05-31 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | (3~{R},4~{R})-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol |
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| X58 | Name: | (3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol | Formula: | C22 H30 N6 O2 | SMILES: | CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC[CH]4O)nc12 | InChi: | InChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m0/s1 | Definition date: | 2023-05-31 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | (3~{S},4~{S})-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol |
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| VBU | Name: | 3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine | Formula: | C18 H19 Cl N4 | SMILES: | CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 | InChi: | InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 | Synonyms: | Clozapine | Definition date: | 2023-07-14 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine |
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| VCF | Name: | 2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine | Formula: | C18 H18 Cl N3 O | SMILES: | CN1CCN(CC1)C2=Nc3ccc(Cl)cc3Oc4ccccc24 | InChi: | InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-12-13(19)6-7-15(17)20-18/h2-7,12H,8-11H2,1H3 | Synonyms: | VUF-6884 | Definition date: | 2023-07-14 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine |
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| VCL | Name: | 3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate | Formula: | C14 H17 Cl N4 S | SMILES: | NC(SCCCc1c[nH]cn1)=NCc2ccc(Cl)cc2 | InChi: | InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19) | Synonyms: | Clobenpropit | Definition date: | 2023-07-14 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate |
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