| 3G6 | 表記: | (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name) | 組成式: | C22 H32 O3 | SMILES: | O=C(O)C(C)C4CCC3C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C | InChi: | InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1 | 定義日: | 2014-08-14 | 最終更新日: | 2014-12-12 | 公開日: | 2014-12-17 | 識別子(ID): | (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name) |
|
| E91 | 表記: | 4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid | 組成式: | C21 H14 N2 O2 | SMILES: | O=C(O)c1ccc(cc1)C=NN=C4/c2ccccc2c3c4cccc3 | InChi: | InChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+ | 定義日: | 2014-10-20 | 最終更新日: | 2014-12-12 | 公開日: | 2014-12-17 | 識別子(ID): | 4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid |
|
| 3W7 | 表記: | 1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one | 組成式: | C22 H25 N5 O2 | SMILES: | O=C2c1c(cnn1C(C)C)CC5(C2)CCN(C(=O)c3cc4cnnc4cc3)CC5 | InChi: | InChI=1S/C22H25N5O2/c1-14(2)27-20-17(13-24-27)10-22(11-19(20)28)5-7-26(8-6-22)21(29)15-3-4-18-16(9-15)12-23-25-18/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,23,25) | 定義日: | 2014-11-24 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one |
|
| 3WE | 表記: | (2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one | 組成式: | C15 H14 Br N5 O | SMILES: | Brc2c1ccccc1n3c2C(=O)N5C4(NC(=[N@H])NC34)CCC5 | InChi: | InChI=1S/C15H14BrN5O/c16-10-8-4-1-2-5-9(8)21-11(10)12(22)20-7-3-6-15(20)13(21)18-14(17)19-15/h1-2,4-5,13H,3,6-7H2,(H3,17,18,19)/t13-,15+/m0/s1 | 定義日: | 2014-11-25 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | (2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one |
|
| 3WQ | 表記: | 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone | 組成式: | C20 H21 N O4 S | SMILES: | O=S(=O)(c3ccccc3c1cc(C(=O)C)n2c1cc(OCCC)cc2)C | InChi: | InChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3 | 定義日: | 2014-11-28 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone |
|
| Y22 | 表記: | 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid | 組成式: | C18 H11 F6 N3 O2 | SMILES: | FC(F)(F)c1ccc(cc1)CNc2nc3cc(ccc3nc2C(=O)O)C(F)(F)F | InChi: | InChI=1S/C18H11F6N3O2/c19-17(20,21)10-3-1-9(2-4-10)8-25-15-14(16(28)29)26-12-6-5-11(18(22,23)24)7-13(12)27-15/h1-7H,8H2,(H,25,27)(H,28,29) | 定義日: | 2014-04-02 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid |
|
| 1UA | 表記: | 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one | 組成式: | C15 H16 N2 O S | SMILES: | O=C2C3=C(N=C(SCc1ccc(cc1)C)N2)CCC3 | InChi: | InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18) | 定義日: | 2013-06-05 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one |
|
| 1W9 | 表記: | (2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic acid | 組成式: | C11 H15 N2 O8 P | SMILES: | O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CO | InChi: | InChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m1/s1 | 定義日: | 2014-02-24 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-serine |
|
| 33H | 表記: | 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid | 組成式: | C24 H33 N O5 S | SMILES: | O=C3N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C2CCCCC2)COC3CC(O)C | InChi: | InChI=1S/C24H33NO5S/c1-15(26)12-20-22(27)25(19(14-30-20)16-8-6-5-7-9-16)18-13-17(10-11-24(2,3)4)31-21(18)23(28)29/h13,15-16,19-20,26H,5-9,12,14H2,1-4H3,(H,28,29)/t15-,19+,20-/m1/s1 | 定義日: | 2014-06-09 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid |
|
| 35O | 表記: | N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide | 組成式: | C20 H24 N6 O3 | SMILES: | O=C(Nc1ccc(OC)cc1)C(NC2=NC(=O)c3c(N2)n(nc3)C4CCCC4)C | InChi: | InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1 | 定義日: | 2014-06-19 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide |
|
| 36C | 表記: | 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid | 組成式: | C17 H11 F4 N3 O2 | SMILES: | FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(F)cc3 | InChi: | InChI=1S/C17H11F4N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26) | 定義日: | 2014-04-04 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid |
|
| 38C | 表記: | 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid | 組成式: | C18 H14 F3 N3 O3 | SMILES: | FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OC)cc3 | InChi: | InChI=1S/C18H14F3N3O3/c1-27-12-5-2-10(3-6-12)9-22-16-15(17(25)26)23-13-7-4-11(18(19,20)21)8-14(13)24-16/h2-8H,9H2,1H3,(H,22,24)(H,25,26) | 定義日: | 2014-04-04 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid |
|
| 8H8 | 表記: | 2-fluoro-4-hydroxybenzonitrile | 組成式: | C7 H4 F N O | SMILES: | Fc1c(C#N)ccc(O)c1 | InChi: | InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H | 定義日: | 2014-09-22 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 2-fluoro-4-hydroxybenzonitrile |
|
| R26 | 表記: | 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid | 組成式: | C18 H11 F3 N4 O2 | SMILES: | FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(C#N)cc3 | InChi: | InChI=1S/C18H11F3N4O2/c19-18(20,21)12-5-6-13-14(7-12)25-16(15(24-13)17(26)27)23-9-11-3-1-10(8-22)2-4-11/h1-7H,9H2,(H,23,25)(H,26,27) | 定義日: | 2014-04-04 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid |
|
| R57 | 表記: | 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid | 組成式: | C18 H13 F4 N3 O3 | SMILES: | FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OC)c(F)c3 | InChi: | InChI=1S/C18H13F4N3O3/c1-28-14-5-2-9(6-11(14)19)8-23-16-15(17(26)27)24-12-4-3-10(18(20,21)22)7-13(12)25-16/h2-7H,8H2,1H3,(H,23,25)(H,26,27) | 定義日: | 2014-04-04 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid |
|
| R58 | 表記: | 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid | 組成式: | C19 H16 F3 N3 O3 | SMILES: | FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OCC)cc3 | InChi: | InChI=1S/C19H16F3N3O3/c1-2-28-13-6-3-11(4-7-13)10-23-17-16(18(26)27)24-14-8-5-12(19(20,21)22)9-15(14)25-17/h3-9H,2,10H2,1H3,(H,23,25)(H,26,27) | 定義日: | 2014-04-04 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid |
|
| 3GQ | 表記: | benzene-1,2,3-tricarboxylic acid | 組成式: | C9 H6 O6 | SMILES: | O=C(O)c1cccc(C(=O)O)c1C(=O)O | InChi: | InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15) | 定義日: | 2014-08-19 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | benzene-1,2,3-tricarboxylic acid |
|
| RG2 | 表記: | 3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid | 組成式: | C17 H11 Cl F3 N3 O2 | SMILES: | FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(Cl)cc3 | InChi: | InChI=1S/C17H11ClF3N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26) | 定義日: | 2014-04-04 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid |
|
| 3M8 | 表記: | 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid | 組成式: | C9 H8 F N O4 S2 | SMILES: | O=S(=O)(O)CCSc1cc(O)cc(F)c1C#N | InChi: | InChI=1S/C9H8FNO4S2/c10-8-3-6(12)4-9(7(8)5-11)16-1-2-17(13,14)15/h3-4,12H,1-2H2,(H,13,14,15) | 定義日: | 2014-09-22 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid |
|
| 3PQ | 表記: | 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide | 組成式: | C13 H14 Cl N3 O4 | SMILES: | O=C(NCC1(C(=O)NC(=O)N1)C)COc2ccc(Cl)cc2 | InChi: | InChI=1S/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/m1/s1 | 定義日: | 2014-10-02 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide |
|
| 3PU | 表記: | 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide | 組成式: | C16 H11 Cl N4 O4 S | SMILES: | Clc1cc2cc(oc2cc1)C(=O)NCC3(NC(=O)NC3=O)c4nccs4 | InChi: | InChI=1S/C16H11ClN4O4S/c17-9-1-2-10-8(5-9)6-11(25-10)12(22)19-7-16(14-18-3-4-26-14)13(23)20-15(24)21-16/h1-6H,7H2,(H,19,22)(H2,20,21,23,24)/t16-/m1/s1 | 定義日: | 2014-10-02 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide |
|
| 3PW | 表記: | 5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide | 組成式: | C17 H14 Cl N5 O4 | SMILES: | O=C2NC(=O)NC2(c1nccn1C)CNC(=O)c4oc3ccc(Cl)cc3c4 | InChi: | InChI=1S/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/m0/s1 | 定義日: | 2014-10-02 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide |
|
| 4NO | 表記: | 4-nitro-2-phosphonobenzoic acid | 組成式: | C7 H6 N O7 P | SMILES: | [O-][N+](=O)c1cc(c(C(=O)O)cc1)P(=O)(O)O | InChi: | InChI=1S/C7H6NO7P/c9-7(10)5-2-1-4(8(11)12)3-6(5)16(13,14)15/h1-3H,(H,9,10)(H2,13,14,15) | 定義日: | 2014-08-27 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 4-nitro-2-phosphonobenzoic acid |
|
| 4QE | 表記: | 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine | 組成式: | C19 H23 N5 O | SMILES: | n3c2c(nc(c1ccccc1C)n2)c(nc3N)OCC4CCCCC4 | InChi: | InChI=1S/C19H23N5O/c1-12-7-5-6-10-14(12)16-21-15-17(22-16)23-19(20)24-18(15)25-11-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H3,20,21,22,23,24) | 定義日: | 2013-11-19 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine |
|
| 2J3 | 表記: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol | 組成式: | C9 H20 O4 | SMILES: | O(C(CO)C)CC(OCC(O)C)C | InChi: | InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8-,9-/m1/s1 | 定義日: | 2014-04-02 | 最終更新日: | 2014-12-05 | 公開日: | 2014-12-10 | 識別子(ID): | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol |
|