 | | WXH | | Name: | (4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide | | Formula: | C19 H17 F3 N4 O S | | SMILES: | FC(F)(F)CNC(=O)c1cc(cs1)c1cnc2[NH]c(cc2c1)C1=CCCNC1 | | InChi: | InChI=1S/C19H17F3N4OS/c20-19(21,22)10-25-18(27)16-6-14(9-28-16)13-4-12-5-15(26-17(12)24-8-13)11-2-1-3-23-7-11/h2,4-6,8-9,23H,1,3,7,10H2,(H,24,26)(H,25,27) | | Definition date: | 2023-05-22 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | (4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide |
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 | | WZ9 | | Name: | 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one | | Formula: | C14 H13 N3 O | | SMILES: | Nc1cccc2N(Cc3ccccc3)C(=O)Nc12 | | InChi: | InChI=1S/C14H13N3O/c15-11-7-4-8-12-13(11)16-14(18)17(12)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,18) | | Definition date: | 2023-10-17 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one |
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 | | WZL | | Name: | 7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one | | Formula: | C14 H11 Br N2 O | | SMILES: | Brc1cccc2N(Cc3ccccc3)C(=O)Nc12 | | InChi: | InChI=1S/C14H11BrN2O/c15-11-7-4-8-12-13(11)16-14(18)17(12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,18) | | Definition date: | 2023-10-17 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | 7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one |
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 | | WZR | | Name: | (4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one | | Formula: | C15 H13 N O2 | | SMILES: | Oc1ccc2[CH](CC(=O)Nc2c1)c3ccccc3 | | InChi: | InChI=1S/C15H13NO2/c17-11-6-7-12-13(10-4-2-1-3-5-10)9-15(18)16-14(12)8-11/h1-8,13,17H,9H2,(H,16,18)/t13-/m1/s1 | | Definition date: | 2023-10-17 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | (4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one |
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 | | WZX | | Name: | ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate | | Formula: | C12 H14 N2 O3 | | SMILES: | CCOC(=O)CN1CC(=O)Nc2ccccc12 | | InChi: | InChI=1S/C12H14N2O3/c1-2-17-12(16)8-14-7-11(15)13-9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,13,15) | | Definition date: | 2023-10-17 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate |
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 | | X0H | | Name: | methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate | | Formula: | C12 H11 N O3 | | SMILES: | COC(=O)CC1=CC(=O)Nc2ccccc12 | | InChi: | InChI=1S/C12H11NO3/c1-16-12(15)7-8-6-11(14)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,13,14) | | Definition date: | 2023-10-17 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate |
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 | | X0L | | Name: | 4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione | | Formula: | C16 H14 N2 O2 | | SMILES: | Cc1ccc(CN2C(=O)C(=O)Nc3ccccc23)cc1 | | InChi: | InChI=1S/C16H14N2O2/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)17-15(19)16(18)20/h2-9H,10H2,1H3,(H,17,19) | | Definition date: | 2023-10-17 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | 4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione |
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 | | BGM | | Name: | 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE | | Formula: | C10 H13 Br N5 O7 P | | SMILES: | O=P(O)(O)OCC1OC(CC1O)n1c(Br)nc2c1N=C(N)NC2=O | | InChi: | InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1 | | Definition date: | 2002-11-21 | | Last modified: | 2024-03-21 | | Identifier: | 8-bromo-2'-deoxyguanosine 5'-(dihydrogen phosphate) |
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 | | M9W | | Name: | Enmetazobactam derived trans-enamine adduct | | Formula: | C11 H17 N4 O6 S | | SMILES: | C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O)C(O)=O)[S](O)=O)n1 | | InChi: | InChI=1S/C11H16N4O6S/c1-11(22(20)21,7-15-6-5-14(2)13-15)9(10(18)19)12-4-3-8(16)17/h3-6,9,12H,7H2,1-2H3,(H2-,16,17,18,19,20,21)/p+1/b4-3+/t9-,11-/m0/s1 | | Synonyms: | (2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid | | Definition date: | 2019-10-10 | | Last modified: | 2024-03-19 | | Release date: | 2020-11-18 | | Identifier: | (2~{S},3~{S})-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]amino]-3-sulfino-butanoic acid |
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 | | IRE | | Name: | Gefitinib | | Formula: | C22 H24 Cl F N4 O3 | | SMILES: | Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(cc12)OCCCN1CCOCC1 | | InChi: | InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) | | Definition date: | 2006-05-25 | | Last modified: | 2024-03-19 | | Identifier: | N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine |
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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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 | | 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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 | | 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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 | | 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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 | | ZQ6 | | Name: | (3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol | | Formula: | C23 H32 N6 O2 | | SMILES: | COc1ccccc1CNc2cc(NC[CH]3CCNC[CH]3O)nc4n2ncc4C(C)C | | InChi: | InChI=1S/C23H32N6O2/c1-15(2)18-13-27-29-22(26-12-17-6-4-5-7-20(17)31-3)10-21(28-23(18)29)25-11-16-8-9-24-14-19(16)30/h4-7,10,13,15-16,19,24,26,30H,8-9,11-12,14H2,1-3H3,(H,25,28)/t16-,19+/m1/s1 | | Definition date: | 2023-06-30 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | (3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol |
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 | | Z6F | | Name: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide | | Formula: | C19 H26 Cl F N4 O3 | | SMILES: | O=C(N1CCN(C)CC1)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1 | | InChi: | InChI=1S/C19H26ClFN4O3/c1-23-4-6-24(7-5-23)19(28)25-10-13(12-26)8-14(11-25)18(27)22-15-2-3-16(20)17(21)9-15/h2-3,9,13-14,26H,4-8,10-12H2,1H3,(H,22,27)/t13-,14+/m1/s1 | | Definition date: | 2023-03-07 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide |
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 | | Z7N | | Name: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide | | Formula: | C21 H30 Cl F N4 O3 | | SMILES: | CC1CN(CC(C)N1C)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1 | | InChi: | InChI=1S/C21H30ClFN4O3/c1-13-8-26(9-14(2)25(13)3)21(30)27-10-15(12-28)6-16(11-27)20(29)24-17-4-5-18(22)19(23)7-17/h4-5,7,13-16,28H,6,8-12H2,1-3H3,(H,24,29)/t13-,14+,15-,16+/m1/s1 | | Definition date: | 2023-03-07 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide |
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 | | YNZ | | Name: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide | | Formula: | C17 H23 N5 O2 S2 | | SMILES: | CC(C)(C)c1nc(cs1)c1sc(NC(=O)N2CCCC2C(N)=O)nc1C | | InChi: | InChI=1S/C17H23N5O2S2/c1-9-12(10-8-25-14(20-10)17(2,3)4)26-15(19-9)21-16(24)22-7-5-6-11(22)13(18)23/h8,11H,5-7H2,1-4H3,(H2,18,23)(H,19,21,24)/t11-/m0/s1 | | Definition date: | 2023-12-07 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide |
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 | | YO4 | | Name: | 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid | | Formula: | C27 H32 N2 O4 | | SMILES: | O=C(O)c1ccccc1NC(C)c1cc(C)cc2c1OC(=C(C)C2=O)N1CCC(C)(C)CC1 | | InChi: | InChI=1S/C27H32N2O4/c1-16-14-20(18(3)28-22-9-7-6-8-19(22)26(31)32)24-21(15-16)23(30)17(2)25(33-24)29-12-10-27(4,5)11-13-29/h6-9,14-15,18,28H,10-13H2,1-5H3,(H,31,32)/t18-/m1/s1 | | Definition date: | 2023-12-07 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid |
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 | | YOR | | Name: | N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide | | Formula: | C27 H23 N3 O3 S | | SMILES: | Cc1ccccc1C1NC(=O)c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc43)c21 | | InChi: | InChI=1S/C27H23N3O3S/c1-15-6-2-3-7-18(15)25-24-20(26(31)30-25)10-16(28-17-12-33-13-17)11-22(24)29-27(32)21-14-34-23-9-5-4-8-19(21)23/h2-11,14,17,25,28H,12-13H2,1H3,(H,29,32)(H,30,31)/t25-/m0/s1 | | Definition date: | 2023-12-08 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide |
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 | | YQ2 | | Name: | 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid | | Formula: | C23 H27 N4 O3 | | SMILES: | O=C(O)c1ccccc1NC(C)c1cc(C)c[n+]2c1N=C(CC2=O)N1CCCCC1 | | InChi: | InChI=1S/C23H26N4O3/c1-15-12-18(16(2)24-19-9-5-4-8-17(19)23(29)30)22-25-20(13-21(28)27(22)14-15)26-10-6-3-7-11-26/h4-5,8-9,12,14,16,24H,3,6-7,10-11,13H2,1-2H3/p+1/t16-/m1/s1 | | Definition date: | 2023-12-08 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 9-[(1R)-1-(2-carboxyanilino)ethyl]-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium |
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