| 5MQ | 表記: | N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide | 組成式: | C27 H29 N3 O2 | SMILES: | C5N(CCN(c2c(NC(c1cccc(C)c1)=O)cc(cc2)c3cccc4c3OCC4)C5)C | InChi: | InChI=1S/C27H29N3O2/c1-19-5-3-7-22(17-19)27(31)28-24-18-21(23-8-4-6-20-11-16-32-26(20)23)9-10-25(24)30-14-12-29(2)13-15-30/h3-10,17-18H,11-16H2,1-2H3,(H,28,31) | 定義日: | 2015-10-22 | 最終更新日: | 2016-02-12 | 公開日: | 2015-11-04 | 識別子(ID): | N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide |
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| 46J | 表記: | (3R)-piperidin-3-yl(piperidin-1-yl)methanone | 組成式: | C11 H20 N2 O | SMILES: | O=C(N1CCCCC1)C2CCCNC2 | InChi: | InChI=1S/C11H20N2O/c14-11(10-5-4-6-12-9-10)13-7-2-1-3-8-13/h10,12H,1-9H2/t10-/m1/s1 | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | (3R)-piperidin-3-yl(piperidin-1-yl)methanone |
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| 46L | 表記: | 6-(dimethylamino)pyridine-3-carboxylic acid | 組成式: | C8 H10 N2 O2 | SMILES: | O=C(O)c1cnc(N(C)C)cc1 | InChi: | InChI=1S/C8H10N2O2/c1-10(2)7-4-3-6(5-9-7)8(11)12/h3-5H,1-2H3,(H,11,12) | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | 6-(dimethylamino)pyridine-3-carboxylic acid |
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| 46O | 表記: | (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine | 組成式: | C12 H15 N O2 | SMILES: | O1c2c(OCC1)cc(cc2)C3NCCC3 | InChi: | InChI=1S/C12H15NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h3-4,8,10,13H,1-2,5-7H2/t10-/m1/s1 | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine |
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| 46P | 表記: | 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine | 組成式: | C8 H10 N4 S | SMILES: | n1c(c(sc1N)c2nccn2C)C | InChi: | InChI=1S/C8H10N4S/c1-5-6(13-8(9)11-5)7-10-3-4-12(7)2/h3-4H,1-2H3,(H2,9,11) | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine |
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| 46Q | 表記: | (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine | 組成式: | C9 H20 N2 O | SMILES: | O1CCN(C(CN)(C)CC)CC1 | InChi: | InChI=1S/C9H20N2O/c1-3-9(2,8-10)11-4-6-12-7-5-11/h3-8,10H2,1-2H3/t9-/m1/s1 | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine |
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| 46R | 表記: | N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide | 組成式: | C6 H5 F3 N2 O2 | SMILES: | O=C(NCC(F)(F)F)c1nocc1 | InChi: | InChI=1S/C6H5F3N2O2/c7-6(8,9)3-10-5(12)4-1-2-13-11-4/h1-2H,3H2,(H,10,12) | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide |
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| 46S | 表記: | 1-(6-methylpyrimidin-4-yl)azepane | 組成式: | C11 H17 N3 | SMILES: | n1c(cc(nc1)C)N2CCCCCC2 | InChi: | InChI=1S/C11H17N3/c1-10-8-11(13-9-12-10)14-6-4-2-3-5-7-14/h8-9H,2-7H2,1H3 | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | 1-(6-methylpyrimidin-4-yl)azepane |
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| 46T | 表記: | (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine | 組成式: | C13 H20 N2 | SMILES: | N(=C1/C(=N/C(C)C)/C=CC=CC1)C(C)C | InChi: | InChI=1S/C13H20N2/c1-10(2)14-12-8-6-5-7-9-13(12)15-11(3)4/h5-8,10-11H,9H2,1-4H3/b14-12+,15-13+ | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine |
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| 46Y | 表記: | 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile | 組成式: | C15 H22 N4 O | SMILES: | N#Cc1c(cc(nc1NCCCN2CCOCC2)C)C | InChi: | InChI=1S/C15H22N4O/c1-12-10-13(2)18-15(14(12)11-16)17-4-3-5-19-6-8-20-9-7-19/h10H,3-9H2,1-2H3,(H,17,18) | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile |
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| 479 | 表記: | 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide | 組成式: | C15 H16 N2 O2 S | SMILES: | O=C(c1sccc1)CCC(=O)NC(c2cccnc2)C | InChi: | InChI=1S/C15H16N2O2S/c1-11(12-4-2-8-16-10-12)17-15(19)7-6-13(18)14-5-3-9-20-14/h2-5,8-11H,6-7H2,1H3,(H,17,19)/t11-/m0/s1 | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide |
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| 47H | 表記: | 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline | 組成式: | C13 H15 N O2 | SMILES: | O1c3c(OC1)cc2NC(C=C(c2c3)C)(C)C | InChi: | InChI=1S/C13H15NO2/c1-8-6-13(2,3)14-10-5-12-11(4-9(8)10)15-7-16-12/h4-6,14H,7H2,1-3H3 | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline |
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| 47K | 表記: | 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide | 組成式: | C14 H23 N3 O2 | SMILES: | O=C(Nc1onc(c1)C(C)C)CN2CCC(C)CC2 | InChi: | InChI=1S/C14H23N3O2/c1-10(2)12-8-14(19-16-12)15-13(18)9-17-6-4-11(3)5-7-17/h8,10-11H,4-7,9H2,1-3H3,(H,15,18) | 定義日: | 2015-02-11 | 最終更新日: | 2016-02-12 | 公開日: | 2016-02-17 | 識別子(ID): | 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide |
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| XNL | 表記: | (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol | 組成式: | C19 H22 N2 O | SMILES: | O[CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4 | InChi: | InChI=1S/C19H22N2O/c22-19(14-6-2-1-3-7-14)13-21-17-9-5-4-8-15(17)16-10-11-20-12-18(16)21/h4-5,8-12,14,19,22H,1-3,6-7,13H2/t19-/m0/s1 | 定義日: | 2015-11-19 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol |
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| 43Z | 表記: | Optactamide | 組成式: | C13 H15 Cl F N O3 | SMILES: | O=C(NCc1cccc(F)c1Cl)C2CC(O)C(O)C2 | InChi: | InChI=1S/C13H15ClFNO3/c14-12-7(2-1-3-9(12)15)6-16-13(19)8-4-10(17)11(18)5-8/h1-3,8,10-11,17-18H,4-6H2,(H,16,19)/t8-,10+,11- | 定義日: | 2015-02-03 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | (1r,3R,4S)-N-(2-chloro-3-fluorobenzyl)-3,4-dihydroxycyclopentanecarboxamide |
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| 50R | 表記: | 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide | 組成式: | C15 H11 I N2 O2 S | SMILES: | c1(C(NC)=O)sc2cncc(c2c1)Oc3ccc(cc3)I | InChi: | InChI=1S/C15H11IN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19) | 定義日: | 2015-07-08 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide |
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| 5A6 | 表記: | (2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid | 組成式: | C11 H20 N4 O3 | SMILES: | O=C(C(N)CCc1nnc(CCCCCN)o1)O | InChi: | InChI=1S/C11H20N4O3/c12-7-3-1-2-4-9-14-15-10(18-9)6-5-8(13)11(16)17/h8H,1-7,12-13H2,(H,16,17)/t8-/m0/s1 | 定義日: | 2015-08-28 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | (2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid |
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| LTQ | 表記: | (4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide | 組成式: | C16 H21 N5 O4 S2 | SMILES: | O=C(NO)C1CSCN1S(=O)(N2CCN(CC2)c3c(cc(cc3)C#N)C)=O | InChi: | InChI=1S/C16H21N5O4S2/c1-12-8-13(9-17)2-3-14(12)19-4-6-20(7-5-19)27(24,25)21-11-26-10-15(21)16(22)18-23/h2-3,8,15,23H,4-7,10-11H2,1H3,(H,18,22)/t15-/m1/s1 | 定義日: | 2015-08-04 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | (4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide |
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| 1UC | 表記: | (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid | 組成式: | C7 H7 N O5 | SMILES: | O=C(O)C(=C(/C=CC=O)C(=O)O)/N | InChi: | InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4+ | 定義日: | 2013-06-05 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid |
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| OTF | 表記: | (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide | 組成式: | C20 H15 F2 N3 O2 | SMILES: | ONC(=O)[C]1(F)[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4 | InChi: | InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1 | 定義日: | 2015-05-22 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide |
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| 5SZ | 表記: | 6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one | 組成式: | C20 H15 F N6 O2 | SMILES: | C[CH](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5 | InChi: | InChI=1S/C20H15FN6O2/c1-11-8-17(29-25-11)13-9-15(21)19-24-23-18(27(19)10-13)12(2)26-7-5-16-14(20(26)28)4-3-6-22-16/h3-10,12H,1-2H3/t12-/m1/s1 | 定義日: | 2015-11-25 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | 6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one |
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| 5T1 | 表記: | 6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one | 組成式: | C23 H22 F N7 O3 | SMILES: | COCCOc1cnc2C=CN([CH](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1 | InChi: | InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 | 定義日: | 2015-11-25 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | 6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one |
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| 5Y2 | 表記: | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide | 組成式: | C19 H19 N7 O | SMILES: | CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C | InChi: | InChI=1S/C19H19N7O/c1-11-3-4-15(7-16(11)22-12(2)27)23-17-8-18(24-14-5-6-14)26-19(25-17)13(9-20)10-21-26/h3-4,7-8,10,14,24H,5-6H2,1-2H3,(H,22,27)(H,23,25) | 定義日: | 2016-01-03 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide |
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| 5Y3 | 表記: | ~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide | 組成式: | C21 H25 N9 O | SMILES: | CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O | InChi: | InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28) | 定義日: | 2016-01-03 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | ~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide |
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| 5Y4 | 表記: | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide | 組成式: | C23 H29 N9 O | SMILES: | CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O | InChi: | InChI=1S/C23H29N9O/c1-15(33)26-19-11-18(7-8-20(19)31(4)10-9-30(2)3)27-21-12-22(28-17-5-6-17)32-23(29-21)16(13-24)14-25-32/h7-8,11-12,14,17,28H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29) | 定義日: | 2016-01-03 | 最終更新日: | 2016-02-05 | 公開日: | 2016-02-10 | 識別子(ID): | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide |
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