 | | 5ME | | 表記: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide | | 組成式: | C18 H18 N4 O2 | | SMILES: | O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)C(=O)N3 | | InChi: | InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m1/s1 | | 定義日: | 2012-09-19 | | 最終更新日: | 2013-06-14 | | 公開日: | 2013-06-19 | | 識別子（ID）: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide |
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 | | H50 | | 表記: | 1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid | | 組成式: | C16 H11 Cl2 F O2 | | SMILES: | Clc3ccc(c1c(F)cc(cc1)C2(C(=O)O)CC2)cc3Cl | | InChi: | InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21) | | 定義日: | 2012-12-04 | | 最終更新日: | 2013-06-14 | | 公開日: | 2013-06-19 | | 識別子（ID）: | 1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid |
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 | | 1HT | | 表記: | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate | | 組成式: | C38 H56 O13 | | SMILES: | O=C3OC2C1=C(C(OC(=O)/C(=C/C)C)C(OC(=O)CCCCCCC)C1C(OC(=O)C)(CC(OC(=O)CCC)C2(OC(=O)CCC)C3(O)C)C)C | | InChi: | InChI=1S/C38H56O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h13,25,30-33,45H,10-12,14-21H2,1-9H3/t25-,30+,31-,32-,33-,36-,37+,38+/m0/s1 | | 定義日: | 2013-02-07 | | 最終更新日: | 2013-06-14 | | 公開日: | 2013-06-19 | | 識別子（ID）: | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate |
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 | | 1BW | | 表記: | N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]butanamide | | 組成式: | C10 H20 N2 O4 | | SMILES: | O=C(NC1C(O)C(O)C(NC1)CO)CCC | | InChi: | InChI=1S/C10H20N2O4/c1-2-3-8(14)12-6-4-11-7(5-13)10(16)9(6)15/h6-7,9-11,13,15-16H,2-5H2,1H3,(H,12,14)/t6-,7+,9+,10+/m0/s1 | | 定義日: | 2012-11-29 | | 最終更新日: | 2013-06-14 | | 公開日: | 2013-06-19 | | 識別子（ID）: | N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]butanamide |
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 | | UDZ | | 表記: | [(2R,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methylimino-azanylidene-azanium | | 組成式: | C17 H27 N6 O16 P2 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3NC(=O)C)C/N=[N+]=[N@H])O)O | | InChi: | InChI=1S/C17H26N6O16P2/c1-6(24)20-10-13(28)11(26)7(4-19-22-18)37-16(10)38-41(33,34)39-40(31,32)35-5-8-12(27)14(29)15(36-8)23-3-2-9(25)21-17(23)30/h2-3,7-8,10-16,18,26-29H,4-5H2,1H3,(H3-,20,21,24,25,30,31,32,33,34)/p+1/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 | | 定義日: | 2012-11-30 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | 1-{[(2R,3S,4R,5R,6R)-5-(acetylamino)-6-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-yl]methyl}triaza-1,2-dien-2-ium (non-preferred name) |
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 | | 0T9 | | 表記: | (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one | | 組成式: | C28 H44 O3 | | SMILES: | O=C(CCC(C)CC)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O)C4)C)C | | InChi: | InChI=1S/C28H44O3/c1-6-17(2)7-10-24(30)18(3)26-25(31)16-23-21-9-8-19-15-20(29)11-13-27(19,4)22(21)12-14-28(23,26)5/h8,17-18,20-23,26,29H,6-7,9-16H2,1-5H3/t17-,18+,20-,21+,22-,23-,26-,27-,28-/m0/s1 | | 定義日: | 2012-05-31 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one (non-preferred name) |
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 | | 1M8 | | 表記: | 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide | | 組成式: | C22 H19 Cl N2 O2 S | | SMILES: | O=C(c2sc(c1c(Cl)cccc1)cc2)Nc4cc(C(=O)NC3CC3)ccc4C | | InChi: | InChI=1S/C22H19ClN2O2S/c1-13-6-7-14(21(26)24-15-8-9-15)12-18(13)25-22(27)20-11-10-19(28-20)16-4-2-3-5-17(16)23/h2-7,10-12,15H,8-9H2,1H3,(H,24,26)(H,25,27) | | 定義日: | 2013-05-03 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide |
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 | | 1M9 | | 表記: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid | | 組成式: | C25 H28 F3 N O4 | | SMILES: | O=C(N(c2ccc(Oc1ccccc1C(F)(F)F)cc2C(=O)O)C(C)C)C3CCC(C)CC3 | | InChi: | InChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(31)32)33-22-7-5-4-6-20(22)25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32)/t16-,17- | | 定義日: | 2013-03-26 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid |
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 | | 1MB | | 表記: | 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one | | 組成式: | C21 H12 F5 N3 O2 | | SMILES: | FC(F)(F)c4cccnc4Oc3ccc1c(C(=O)N=CN1Cc2ccc(F)cc2F)c3 | | InChi: | InChI=1S/C21H12F5N3O2/c22-13-4-3-12(17(23)8-13)10-29-11-28-19(30)15-9-14(5-6-18(15)29)31-20-16(21(24,25)26)2-1-7-27-20/h1-9,11H,10H2 | | 定義日: | 2013-03-26 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one |
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 | | 1OS | | 表記: | [(R)-amino(4-carbamimidoylphenyl)methyl]phosphonic acid | | 組成式: | C8 H12 N3 O3 P | | SMILES: | O=P(O)(O)C(N)c1ccc(cc1)C(=[N@H])N | | InChi: | InChI=1S/C8H12N3O3P/c9-7(10)5-1-3-6(4-2-5)8(11)15(12,13)14/h1-4,8H,11H2,(H3,9,10)(H2,12,13,14)/t8-/m1/s1 | | 定義日: | 2013-04-15 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | [(R)-amino(4-carbamimidoylphenyl)methyl]phosphonic acid |
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 | | 1OT | | 表記: | {(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic acid | | 組成式: | C10 H12 N3 O3 P | | SMILES: | O=P(O)(O)C(c1ccc(cc1)n2nccc2)N | | InChi: | InChI=1S/C10H12N3O3P/c11-10(17(14,15)16)8-2-4-9(5-3-8)13-7-1-6-12-13/h1-7,10H,11H2,(H2,14,15,16)/t10-/m1/s1 | | 定義日: | 2013-04-15 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | {(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic acid |
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 | | 1OU | | 表記: | [(R)-amino(4-carbamimidamidophenyl)methyl]phosphonic acid | | 組成式: | C8 H13 N4 O3 P | | SMILES: | O=P(O)(O)C(c1ccc(NC(=[N@H])N)cc1)N | | InChi: | InChI=1S/C8H13N4O3P/c9-7(16(13,14)15)5-1-3-6(4-2-5)12-8(10)11/h1-4,7H,9H2,(H4,10,11,12)(H2,13,14,15)/t7-/m1/s1 | | 定義日: | 2013-04-15 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | [(R)-amino(4-carbamimidamidophenyl)methyl]phosphonic acid |
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 | | 1OV | | 表記: | [(1R)-1-amino-4-carbamimidamidobutyl]phosphonic acid | | 組成式: | C5 H15 N4 O3 P | | SMILES: | O=P(O)(O)C(N)CCCNC(=[N@H])N | | InChi: | InChI=1S/C5H15N4O3P/c6-4(13(10,11)12)2-1-3-9-5(7)8/h4H,1-3,6H2,(H4,7,8,9)(H2,10,11,12)/t4-/m1/s1 | | 定義日: | 2013-04-15 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | [(1R)-1-amino-4-carbamimidamidobutyl]phosphonic acid |
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 | | 1R9 | | 表記: | 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide | | 組成式: | C21 H18 Cl N3 O2 S | | SMILES: | O=C(NC1CC1)c2cc(c(cc2)C)NC(=O)c3sc(nc3)c4c(Cl)cccc4 | | InChi: | InChI=1S/C21H18ClN3O2S/c1-12-6-7-13(19(26)24-14-8-9-14)10-17(12)25-20(27)18-11-23-21(28-18)15-4-2-3-5-16(15)22/h2-7,10-11,14H,8-9H2,1H3,(H,24,26)(H,25,27) | | 定義日: | 2013-05-03 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide |
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 | | 1RA | | 表記: | ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate | | 組成式: | C23 H23 N3 O4 | | SMILES: | O=C(NC1CC1)c2cc(c(cc2)C)NC(=O)c3ccc4c(c3)n(cc4)C(=O)OCC | | InChi: | InChI=1S/C23H23N3O4/c1-3-30-23(29)26-11-10-15-6-7-17(13-20(15)26)22(28)25-19-12-16(5-4-14(19)2)21(27)24-18-8-9-18/h4-7,10-13,18H,3,8-9H2,1-2H3,(H,24,27)(H,25,28) | | 定義日: | 2013-05-03 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate |
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 | | TK3 | | 表記: | (1R,3R,7E,17beta)-17-{(2R,6R)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | | 組成式: | C36 H52 O3 | | SMILES: | OC6C(=C)C(O)C/C(=CC=C4/CCCC5(C)C(C(C)CC#CC(O)CC23CC1CC(CC(C1)C2)C3)CCC45)C6 | | InChi: | InChI=1S/C36H52O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h9-10,23,26-28,30-34,37-39H,2,5-7,11-22H2,1,3H3/b29-10+/t23-,26-,27+,28-,30+,31-,32+,33-,34-,35-,36-/m1/s1 | | 定義日: | 2012-06-07 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | (1R,3R,7E,17beta)-17-{(2R,6R)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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 | | TKA | | 表記: | (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | | 組成式: | C35 H50 O3 | | SMILES: | OC6C(=C)C(O)C/C(=CC=C4/CCCC5(C)C(C(C)CC#CC(O)C23CC1CC(CC(C1)C2)C3)CCC45)C6 | | InChi: | InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h9-10,22,25-27,29-33,36-38H,2,5-7,11-21H2,1,3H3/b28-10+/t22-,25-,26+,27-,29-,30+,31-,32-,33-,34-,35-/m1/s1 | | 定義日: | 2012-06-07 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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 | | TKD | | 表記: | (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | | 組成式: | C36 H52 O3 | | SMILES: | OC6C(=C)C(O)C/C(=CC=C4/CCCC5(C)C(C(C)CC#CC(O)CC13CC2CC(C1)CC(C2)C3)CCC45)C6 | | InChi: | InChI=1S/C36H52O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h9-10,23,26-28,30-34,37-39H,2,5-7,11-22H2,1,3H3/b29-10+/t23-,26-,27+,28-,30-,31-,32+,33-,34-,35-,36-/m1/s1 | | 定義日: | 2012-06-07 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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 | | D3N | | 表記: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-perimidin-2(3H)-one | | 組成式: | C16 H17 N2 O7 P | | SMILES: | O=P(O)(O)OCC4OC(N1C(=O)Nc3c2c1cccc2ccc3)CC4O | | InChi: | InChI=1S/C16H17N2O7P/c19-12-7-14(25-13(12)8-24-26(21,22)23)18-11-6-2-4-9-3-1-5-10(15(9)11)17-16(18)20/h1-6,12-14,19H,7-8H2,(H,17,20)(H2,21,22,23)/t12-,13+,14+/m0/s1 | | 定義日: | 2012-11-02 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-perimidin-2(3H)-one |
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 | | G5A | | 表記: | 5'-O-(glycylsulfamoyl)adenosine | | 組成式: | C12 H17 N7 O7 S | | SMILES: | O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CN | | InChi: | InChI=1S/C12H17N7O7S/c13-1-6(20)18-27(23,24)25-2-5-8(21)9(22)12(26-5)19-4-17-7-10(14)15-3-16-11(7)19/h3-5,8-9,12,21-22H,1-2,13H2,(H,18,20)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1 | | 定義日: | 2009-08-03 | | 最終更新日: | 2013-06-07 | | 識別子（ID）: | 5'-O-(glycylsulfamoyl)adenosine |
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 | | 19N | | 表記: | [(1R)-1-amino-5-carbamimidamidopentyl]phosphonic acid | | 組成式: | C6 H17 N4 O3 P | | SMILES: | O=P(O)(O)C(N)CCCCNC(=[N@H])N | | InChi: | InChI=1S/C6H17N4O3P/c7-5(14(11,12)13)3-1-2-4-10-6(8)9/h5H,1-4,7H2,(H4,8,9,10)(H2,11,12,13)/t5-/m1/s1 | | 定義日: | 2013-04-15 | | 最終更新日: | 2013-06-07 | | 公開日: | 2013-06-12 | | 識別子（ID）: | [(1R)-1-amino-5-carbamimidamidopentyl]phosphonic acid |
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 | | CNA | | 表記: | CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 組成式: | C22 H30 N7 O13 P2 | | SMILES: | O=C(N)c1ccc[n+](c1)C2CC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O | | InChi: | InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1 | | 定義日: | 1999-07-08 | | 最終更新日: | 2013-06-06 | | 識別子（ID）: | 5'-O-[(S)-{[(S)-{[(1R,2R,3S,4R)-4-(3-carbamoylpyridinium-1-yl)-2,3-dihydroxycyclopentyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine |
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 | | GRP | | 表記: |
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5S,6R)-3-hydroxy-5-{[(1Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate | | 組成式: | C24 H34 N7 O18 P3 | | SMILES: | O=C5NC(=Nc1c5ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OC(C(/N=Cc3c(cnc(c3O)C)COP(=O)(O)O)CC4O)C)O)O)N | | InChi: | InChI=1S/C24H34N7O18P3/c1-9-17(33)12(11(4-26-9)6-44-50(37,38)39)5-27-13-3-14(32)23(46-10(13)2)48-52(42,43)49-51(40,41)45-7-15-18(34)19(35)22(47-15)31-8-28-16-20(31)29-24(25)30-21(16)36/h4-5,8,10,13-15,18-19,22-23,32-35H,3,6-7H2,1-2H3,(H,40,41)(H,42,43)(H2,37,38,39)(H3,25,29,30,36)/b27-5-/t10-,13+,14+,15-,18-,19-,22-,23-/m1/s1 | | 定義日: | 2008-07-18 | | 最終更新日: | 2013-06-06 | | 識別子（ID）: | [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5S,6R)-3-hydroxy-5-[(Z)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
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 | | YPH | | 表記: | 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea | | 組成式: | C34 H36 N6 O4 | | SMILES: | O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c6ccc(OCCN5CCC(O)CC5)cc6 | | InChi: | InChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42) | | 定義日: | 2013-02-26 | | 最終更新日: | 2013-05-31 | | 公開日: | 2013-06-05 | | 識別子（ID）: | 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea |
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 | | WJ2 | | 表記: | (2R)-2-chloro-3-phenylpropanoic acid | | 組成式: | C9 H9 Cl O2 | | SMILES: | ClC(C(=O)O)Cc1ccccc1 | | InChi: | InChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m1/s1 | | 定義日: | 2012-09-25 | | 最終更新日: | 2013-05-31 | | 公開日: | 2013-06-05 | | 識別子（ID）: | (2R)-2-chloro-3-phenylpropanoic acid |
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