 | | 17G | | 表記: | 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one | | 組成式: | C24 H15 F3 N4 O | | SMILES: | FC(F)(F)c1cc(ccc1)N5C(=O)C=Cc4cnc3ccc(c2ccc(nc2)N)cc3c45 | | InChi: | InChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30) | | 定義日: | 2013-03-25 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one |
|
 | | P2X | | 表記: | 2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol | | 組成式: | C16 H16 N6 O | | SMILES: | n1c(c2c(nc1)n(nc2c4cc3cc(O)ccc3n4)C(C)C)N | | InChi: | InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19) | | 定義日: | 2013-03-25 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | 2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol |
|
 | | 60K | | 表記: | (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid | | 組成式: | C15 H12 N4 O5 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)O | | InChi: | InChI=1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,18H,(H,21,22)(H2,16,23,24)(H,17,19,20) | | 定義日: | 2011-07-13 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid |
|
 | | 61K | | 表記: | (3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide | | 組成式: | C20 H19 N7 O4 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)NCCc4ncnc4 | | InChi: | InChI=1S/C20H19N7O4S/c21-32(30,31)15-4-2-13(3-5-15)26-27-18-16-9-12(1-6-17(16)25-20(18)29)19(28)23-8-7-14-10-22-11-24-14/h1-6,9-11,26H,7-8H2,(H,22,24)(H,23,28)(H2,21,30,31)(H,25,27,29) | | 定義日: | 2011-07-13 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | (3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide |
|
 | | 690 | | 表記: | 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide | | 組成式: | C29 H28 B F N2 O6 S | | SMILES: | O=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C4CC4)CCC6OB(O)c5ccccc56)C | | InChi: | InChI=1S/C29H28BFN2O6S/c1-32-29(34)27-22-15-21(17-7-8-17)24(16-26(22)38-28(27)18-9-11-19(31)12-10-18)33(40(2,36)37)14-13-25-20-5-3-4-6-23(20)30(35)39-25/h3-6,9-12,15-17,25,35H,7-8,13-14H2,1-2H3,(H,32,34)/t25-/m1/s1 | | 定義日: | 2013-04-26 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide |
|
 | | 34I | | 表記: | N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | | 組成式: | C18 H14 N6 O2 S | | SMILES: | N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O | | InChi: | InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23) | | 定義日: | 2011-05-31 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide |
|
 | | EAT | | 表記: | (2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol | | 組成式: | C12 H15 N3 O2 | | SMILES: | OC3C(c2nc1ccccc1n2)NC(C)C3O | | InChi: | InChI=1S/C12H15N3O2/c1-6-10(16)11(17)9(13-6)12-14-7-4-2-3-5-8(7)15-12/h2-6,9-11,13,16-17H,1H3,(H,14,15)/t6-,9+,10+,11-/m0/s1 | | 定義日: | 2013-02-19 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | (2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol |
|
 | | 09K | | 表記: | N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide | | 組成式: | C15 H14 F3 N3 O2 | | SMILES: | FC(F)(F)Oc1ccc(cc1)CC(=O)Nc2cc(nn2)C3CC3 | | InChi: | InChI=1S/C15H14F3N3O2/c16-15(17,18)23-11-5-1-9(2-6-11)7-14(22)19-13-8-12(20-21-13)10-3-4-10/h1-2,5-6,8,10H,3-4,7H2,(H2,19,20,21,22) | | 定義日: | 2011-07-05 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide |
|
 | | 2NE | | 表記: | Salicylyl CoA | | 組成式: | C28 H40 N7 O18 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c4ccccc4O | | InChi: | InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 | | 定義日: | 2012-12-20 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxybenzenecarbothioate (non-preferred name) |
|
 | | 1HA | | 表記: | 1-hydroxy-2-naphthoyl-CoA | | 組成式: | C32 H42 N7 O18 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c5ccc4ccccc4c5O | | InChi: | InChI=1S/C32H42N7O18P3S/c1-32(2,26(43)29(44)35-10-9-21(40)34-11-12-61-31(45)19-8-7-17-5-3-4-6-18(17)23(19)41)14-54-60(51,52)57-59(49,50)53-13-20-25(56-58(46,47)48)24(42)30(55-20)39-16-38-22-27(33)36-15-37-28(22)39/h3-8,15-16,20,24-26,30,41-43H,9-14H2,1-2H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/t20-,24-,25-,26+,30-/m1/s1 | | 定義日: | 2012-11-29 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 1-hydroxynaphthalene-2-carbothioate (non-preferred name) |
|
 | | 1K5 | | 表記: | (9-oxoacridin-10(9H)-yl)acetic acid | | 組成式: | C15 H11 N O3 | | SMILES: | O=C(O)CN3c1ccccc1C(=O)c2c3cccc2 | | InChi: | InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18) | | 定義日: | 2013-02-27 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | (9-oxoacridin-10(9H)-yl)acetic acid |
|
 | | 1L5 | | 表記: | [(1E)-1-nitroprop-1-en-2-yl]benzene | | 組成式: | C9 H9 N O2 | | SMILES: | O=N(=O)/C=C(/c1ccccc1)C | | InChi: | InChI=1S/C9H9NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+ | | 定義日: | 2013-03-13 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | [(1E)-1-nitroprop-1-en-2-yl]benzene |
|
 | | 1LS | | 表記: | 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea | | 組成式: | C18 H22 N4 O2 S2 | | SMILES: | O=S(=O)(c2ccc(NC(=S)NCc1cccnc1)cc2)N3CCCCC3 | | InChi: | InChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25) | | 定義日: | 2013-03-21 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea |
|
 | | 19V | | 表記: | 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide | | 組成式: | C33 H45 N7 O2 | | SMILES: | O=C(N)C71CC6CC(C1)C(NC(=O)N5c2ccccc2N(c4ncc(N3CCN(C(C)(C)C)CC3)cc4)CC5)C(C6)C7 | | InChi: | InChI=1S/C33H45N7O2/c1-32(2,3)38-12-10-37(11-13-38)25-8-9-28(35-21-25)39-14-15-40(27-7-5-4-6-26(27)39)31(42)36-29-23-16-22-17-24(29)20-33(18-22,19-23)30(34)41/h4-9,21-24,29H,10-20H2,1-3H3,(H2,34,41)(H,36,42)/t22-,23-,24+,29-,33- | | 定義日: | 2012-11-12 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide |
|
 | | 1C0 | | 表記: | 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide | | 組成式: | C28 H25 B F2 N2 O6 S | | SMILES: | Fc1c6B(O)OCc6cc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C | | InChi: | InChI=1S/C28H25BF2N2O6S/c1-32-28(34)25-21-11-20(16-3-4-16)23(12-24(21)39-27(25)17-5-7-19(30)8-6-17)33(40(2,36)37)13-15-9-18-14-38-29(35)26(18)22(31)10-15/h5-12,16,35H,3-4,13-14H2,1-2H3,(H,32,34) | | 定義日: | 2013-04-26 | | 最終更新日: | 2013-05-03 | | 公開日: | 2013-05-08 | | 識別子（ID）: | 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide |
|
 | | VSB | | 表記: | 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | | 組成式: | C29 H34 N6 O | | SMILES: | O(c1ccccc1)c2ccc(cc2)c4c3c(ncnc3n(c4)C6CCC(N5CCN(CC5)C)CC6)N | | InChi: | InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)/t22-,23+ | | 定義日: | 2012-05-28 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
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 | | VSE | | 表記: | 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | | 組成式: | C29 H34 N6 O | | SMILES: | O(c1ccccc1)c2ccc(cc2)c4c3c(ncnc3n(c4)C6CCC(N5CCN(CC5)C)CC6)N | | InChi: | InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)/t22-,23- | | 定義日: | 2012-05-28 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
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 | | VSF | | 表記: | 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | | 組成式: | C23 H22 N4 O2 | | SMILES: | O(c1ccccc1)c5ccc(c2cn(c3ncnc(N)c23)C4CCOCC4)cc5 | | InChi: | InChI=1S/C23H22N4O2/c24-22-21-20(14-27(23(21)26-15-25-22)17-10-12-28-13-11-17)16-6-8-19(9-7-16)29-18-4-2-1-3-5-18/h1-9,14-15,17H,10-13H2,(H2,24,25,26) | | 定義日: | 2012-05-28 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
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 | | VSG | | 表記: | 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | | 組成式: | C24 H25 N5 O | | SMILES: | O(c1ccccc1)c2ccc(cc2)c4cn(c3ncnc(N)c34)C5CCN(C)CC5 | | InChi: | InChI=1S/C24H25N5O/c1-28-13-11-18(12-14-28)29-15-21(22-23(25)26-16-27-24(22)29)17-7-9-20(10-8-17)30-19-5-3-2-4-6-19/h2-10,15-16,18H,11-14H2,1H3,(H2,25,26,27) | | 定義日: | 2012-05-28 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
|
 | | VSH | | 表記: | tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate | | 組成式: | C20 H26 N6 O3 | | SMILES: | O=C(OC(C)(C)C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC | | InChi: | InChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23) | | 定義日: | 2012-05-28 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate |
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 | | UUL | | 表記: | 4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol | | 組成式: | C15 H11 Cl N2 O S | | SMILES: | Clc3ccc(c1nc(sc1)Nc2ccc(O)cc2)cc3 | | InChi: | InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18) | | 定義日: | 2012-10-17 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | 4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol |
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 | | 0SO | | 表記: | tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate | | 組成式: | C23 H35 N5 O3 | | SMILES: | O=C(OC(C)(C)C)NCCCNC(=O)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C | | InChi: | InChI=1S/C23H35N5O3/c1-16-9-11-17(12-10-16)28-19(15-18(27-28)22(2,3)4)26-20(29)24-13-8-14-25-21(30)31-23(5,6)7/h9-12,15H,8,13-14H2,1-7H3,(H,25,30)(H2,24,26,29) | | 定義日: | 2012-05-24 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate |
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 | | 0SQ | | 表記: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea | | 組成式: | C15 H20 N4 O | | SMILES: | O=C(N)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C | | InChi: | InChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20) | | 定義日: | 2012-05-24 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea |
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 | | 0SR | | 表記: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea | | 組成式: | C22 H33 N5 O2 | | SMILES: | O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCCN3CCOCC3 | | InChi: | InChI=1S/C22H33N5O2/c1-17-6-8-18(9-7-17)27-20(16-19(25-27)22(2,3)4)24-21(28)23-10-5-11-26-12-14-29-15-13-26/h6-9,16H,5,10-15H2,1-4H3,(H2,23,24,28) | | 定義日: | 2012-05-24 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea |
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 | | 0SS | | 表記: | N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide | | 組成式: | C36 H49 N9 O2 | | SMILES: | O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCN5CCN(C(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CC5 | | InChi: | InChI=1S/C36H49N9O2/c1-25-9-13-27(14-10-25)44-31(23-29(40-44)35(3,4)5)38-33(46)37-17-18-42-19-21-43(22-20-42)34(47)39-32-24-30(36(6,7)8)41-45(32)28-15-11-26(2)12-16-28/h9-16,23-24H,17-22H2,1-8H3,(H,39,47)(H2,37,38,46) | | 定義日: | 2012-05-24 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide |
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