 | | MRV | | 表記: | 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide | | 組成式: | C29 H41 F2 N5 O | | SMILES: | FC5(F)CCC(C(=O)NC(c1ccccc1)CCN2C4CCC2CC(n3c(nnc3C(C)C)C)C4)CC5 | | InChi: | InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1 | | 定義日: | 2013-09-05 | | 最終更新日: | 2013-09-06 | | 公開日: | 2013-09-11 | | 識別子（ID）: | 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide |
|
 | | 0XA | | 表記: | (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione | | 組成式: | C29 H41 N3 O5 | | SMILES: | O=C1c3cc(cc(C(=O)NC(COCC=CCCC1)C(O)CNC(c2ncc(o2)C(C)(C)C)(C)C)c3)C | | InChi: | InChI=1S/C29H41N3O5/c1-19-13-20-15-21(14-19)26(35)32-22(18-36-12-10-8-7-9-11-23(20)33)24(34)16-31-29(5,6)27-30-17-25(37-27)28(2,3)4/h8,10,13-15,17,22,24,31,34H,7,9,11-12,16,18H2,1-6H3,(H,32,35)/b10-8+/t22-,24+/m0/s1 | | 定義日: | 2012-09-04 | | 最終更新日: | 2013-08-30 | | 公開日: | 2013-09-04 | | 識別子（ID）: | (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione |
|
 | | 18I | | 表記: | 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide | | 組成式: | C29 H22 F2 N4 O2 | | SMILES: | Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5 | | InChi: | InChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m0/s1 | | 定義日: | 2013-04-08 | | 最終更新日: | 2013-08-30 | | 公開日: | 2013-09-04 | | 識別子（ID）: | 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide |
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 | | RHL | | 表記: | [N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium | | 組成式: | C22 H31 N3 O Rh | | SMILES: | O=C(N1c3n([Rh]n2c1cccc2)cccc3)CCCCCCCCCCC | | InChi: | InChI=1S/C22H31N3O.Rh/c1-2-3-4-5-6-7-8-9-10-17-22(26)25(20-15-11-13-18-23-20)21-16-12-14-19-24-21 | | 定義日: | 2013-05-27 | | 最終更新日: | 2013-08-30 | | 公開日: | 2013-09-04 | | 識別子（ID）: | [N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium |
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 | | 1JV | | 表記: | 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol | | 組成式: | C22 H21 F3 N6 O2 S | | SMILES: | FC(F)(F)Cn5ncnc5c1nc4c(s1)CCOc3cc(c2cn(nc2)CC(O)(C)C)ccc34 | | InChi: | InChI=1S/C22H21F3N6O2S/c1-21(2,32)10-30-9-14(8-27-30)13-3-4-15-16(7-13)33-6-5-17-18(15)29-20(34-17)19-26-12-28-31(19)11-22(23,24)25/h3-4,7-9,12,32H,5-6,10-11H2,1-2H3 | | 定義日: | 2013-02-21 | | 最終更新日: | 2013-08-23 | | 公開日: | 2013-08-28 | | 識別子（ID）: | 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol |
|
 | | 1WY | | 表記: | N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide | | 組成式: | C22 H20 Cl N5 O2 | | SMILES: | O=C(Nc1cc(c(OC)cc1)Nc2ncc(Cl)c(n2)c4c3ccccc3nc4)CC | | InChi: | InChI=1S/C22H20ClN5O2/c1-3-20(29)26-13-8-9-19(30-2)18(10-13)27-22-25-12-16(23)21(28-22)15-11-24-17-7-5-4-6-14(15)17/h4-12,24H,3H2,1-2H3,(H,26,29)(H,25,27,28) | | 定義日: | 2013-07-18 | | 最終更新日: | 2013-08-23 | | 公開日: | 2013-08-28 | | 識別子（ID）: | N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide |
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 | | 1Y0 | | 表記: | (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide | | 組成式: | C30 H43 N5 O4 | | SMILES: | O=C(NC(C(=O)N3CC2N(C1CC1C2)CC3C(=O)NC4c5c(OCC4)cccc5)C6CCCCC6)C(NC)C | | InChi: | InChI=1S/C30H43N5O4/c1-18(31-2)28(36)33-27(19-8-4-3-5-9-19)30(38)35-16-21-14-20-15-24(20)34(21)17-25(35)29(37)32-23-12-13-39-26-11-7-6-10-22(23)26/h6-7,10-11,18-21,23-25,27,31H,3-5,8-9,12-17H2,1-2H3,(H,32,37)(H,33,36)/t18-,20+,21+,23+,24-,25-,27-/m0/s1 | | 定義日: | 2013-07-30 | | 最終更新日: | 2013-08-23 | | 公開日: | 2013-08-28 | | 識別子（ID）: | (1aS,4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide |
|
 | | 1YS | | 表記: | (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide | | 組成式: | C26 H31 F7 N2 O3 S | | SMILES: | O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3 | | InChi: | InChI=1S/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+,39-/m1/s1 | | 定義日: | 2013-08-07 | | 最終更新日: | 2013-08-23 | | 公開日: | 2013-08-28 | | 識別子（ID）: | (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide |
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 | | 1YT | | 表記: | (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide | | 組成式: | C27 H36 F4 N2 O4 S | | SMILES: | O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)COC)c3 | | InChi: | InChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1 | | 定義日: | 2013-08-07 | | 最終更新日: | 2013-08-23 | | 公開日: | 2013-08-28 | | 識別子（ID）: | (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide |
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 | | 1YU | | 表記: | (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide | | 組成式: | C26 H31 F7 N2 O3 S | | SMILES: | O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3 | | InChi: | InChI=1S/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+,39+/m1/s1 | | 定義日: | 2013-08-08 | | 最終更新日: | 2013-08-23 | | 公開日: | 2013-08-28 | | 識別子（ID）: | (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide |
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 | | ZWI | | 表記: | 3-[decyl(dimethyl)ammonio]propane-1-sulfonate | | 組成式: | C15 H33 N O3 S | | SMILES: | [O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCC)C | | InChi: | InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3 | | 定義日: | 2012-12-20 | | 最終更新日: | 2013-08-16 | | 公開日: | 2013-08-21 | | 識別子（ID）: | 3-[decyl(dimethyl)ammonio]propane-1-sulfonate |
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 | | G6K | | 表記: | 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one | | 組成式: | C22 H28 N8 O2 S | | SMILES: | O=C(N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5)CC | | InChi: | InChI=1S/C22H28N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h3-4,6,12,15H,2,5,7-11,13-14H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 | | 定義日: | 2013-05-03 | | 最終更新日: | 2013-08-16 | | 公開日: | 2013-08-21 | | 識別子（ID）: | 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one |
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 | | 1EA | | 表記: | 6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid | | 組成式: | C26 H22 F N O3 | | SMILES: | O=C(O)c1c4cc(F)ccc4nc(c1)c3cc(c(Oc2ccccc2)cc3C)C(C)C | | InChi: | InChI=1S/C26H22FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-15H,1-3H3,(H,29,30) | | 定義日: | 2012-12-20 | | 最終更新日: | 2013-08-16 | | 公開日: | 2013-08-21 | | 識別子（ID）: | 6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid |
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 | | 1WL | | 表記: | Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide | | 組成式: | C23 H19 N5 O3 | | SMILES: | O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)Cc3cncn3 | | InChi: | InChI=1S/C23H19N5O3/c24-19-11-7-17(8-12-19)4-2-1-3-16-5-9-18(10-6-16)22(29)27-21(23(30)28-31)13-20-14-25-15-26-20/h5-12,14-15,21,31H,13,24H2,(H,25,26)(H,27,29)(H,28,30)/t21-/m0/s1 | | 定義日: | 2013-07-10 | | 最終更新日: | 2013-08-16 | | 公開日: | 2013-08-21 | | 識別子（ID）: | Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide |
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 | | 1WM | | 表記: | (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide | | 組成式: | C26 H21 N3 O5 | | SMILES: | O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)c3ccc(O)cc3 | | InChi: | InChI=1S/C26H21N3O5/c27-21-13-7-18(8-14-21)4-2-1-3-17-5-9-20(10-6-17)25(32)28-23(26(33)29-34)24(31)19-11-15-22(30)16-12-19/h5-16,23-24,30-31,34H,27H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1 | | 定義日: | 2013-07-10 | | 最終更新日: | 2013-08-16 | | 公開日: | 2013-08-21 | | 識別子（ID）: | (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide |
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 | | PFV | | 表記: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid | | 組成式: | C20 H26 N8 O12 S2 | | SMILES: | O=C1C=C(N(O)C=C1O)CNC(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c2nc(sc2)N | | InChi: | InChI=1S/C20H26N8O12S2/c1-20(2,17(33)34)40-26-15(12-8-41-18(21)25-12)16(32)24-11(7-29)10(27-42(37,38)39)5-23-19(35)22-4-9-3-13(30)14(31)6-28(9)36/h3,6-8,10-11,27,31,36H,4-5H2,1-2H3,(H2,21,25)(H,24,32)(H,33,34)(H2,22,23,35)(H,37,38,39)/b26-15-/t10-,11-/m1/s1 | | 定義日: | 2013-07-23 | | 最終更新日: | 2013-08-16 | | 公開日: | 2013-08-21 | | 識別子（ID）: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid |
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 | | 1N3 | | 表記: | 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide | | 組成式: | C21 H25 Br N6 O2 | | SMILES: | O=C(NCCCNc3c(Br)cnc2c3nc(c1ccc(OC)cc1)n2)C4(CN)CC4 | | InChi: | InChI=1S/C21H25BrN6O2/c1-30-14-5-3-13(4-6-14)18-27-17-16(15(22)11-26-19(17)28-18)24-9-2-10-25-20(29)21(12-23)7-8-21/h3-6,11H,2,7-10,12,23H2,1H3,(H,25,29)(H2,24,26,27,28) | | 定義日: | 2011-12-17 | | 最終更新日: | 2013-08-09 | | 公開日: | 2013-08-14 | | 識別子（ID）: | 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide |
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 | | 1XO | | 表記: | N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide | | 組成式: | C23 H21 N3 O2 S | | SMILES: | O=C1c4ccccc4N=C(N1)CN(C(=O)CCc2ccccc2)Cc3sccc3 | | InChi: | InChI=1S/C23H21N3O2S/c27-22(13-12-17-7-2-1-3-8-17)26(15-18-9-6-14-29-18)16-21-24-20-11-5-4-10-19(20)23(28)25-21/h1-11,14H,12-13,15-16H2,(H,24,25,28) | | 定義日: | 2013-07-30 | | 最終更新日: | 2013-08-09 | | 公開日: | 2013-08-14 | | 識別子（ID）: | N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide |
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 | | EBH | | 表記: | (2S)-1-bromopropan-2-ol | | 組成式: | C3 H7 Br O | | SMILES: | BrCC(O)C | | InChi: | InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1 | | 定義日: | 2012-02-10 | | 最終更新日: | 2013-08-02 | | 公開日: | 2013-08-07 | | 識別子（ID）: | (2S)-1-bromopropan-2-ol |
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 | | 1BG | | 表記: | (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide | | 組成式: | C30 H45 N5 O3 | | SMILES: | O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC4c3ccccc3CCC4)C5CCCCC5)C(NC)C | | InChi: | InChI=1S/C30H45N5O3/c1-20(31-2)28(36)33-27(22-11-4-3-5-12-22)30(38)35-18-23-14-9-17-34(23)19-26(35)29(37)32-25-16-8-13-21-10-6-7-15-24(21)25/h6-7,10,15,20,22-23,25-27,31H,3-5,8-9,11-14,16-19H2,1-2H3,(H,32,37)(H,33,36)/t20-,23+,25+,26-,27-/m0/s1 | | 定義日: | 2012-11-26 | | 最終更新日: | 2013-07-31 | | 公開日: | 2013-01-25 | | 識別子（ID）: | (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide |
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 | | 1AQ | | 表記: | (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide | | 組成式: | C31 H45 F2 N5 O5 | | SMILES: | FC1(F)CCC(CC1)C(NC(=O)C(NC)C)C(=O)N2CC5N(CC2C(=O)NC3c4c(OCC3)cccc4)CC(OCC)C5 | | InChi: | InChI=1S/C31H45F2N5O5/c1-4-42-22-15-21-16-38(30(41)27(36-28(39)19(2)34-3)20-9-12-31(32,33)13-10-20)25(18-37(21)17-22)29(40)35-24-11-14-43-26-8-6-5-7-23(24)26/h5-8,19-22,24-25,27,34H,4,9-18H2,1-3H3,(H,35,40)(H,36,39)/t19-,21+,22+,24+,25-,27-/m0/s1 | | 定義日: | 2012-11-16 | | 最終更新日: | 2013-07-30 | | 公開日: | 2013-01-25 | | 識別子（ID）: | (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide |
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 | | KGT | | 表記: | N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine | | 組成式: | C10 H14 N2 O7 S | | SMILES: | O=C(NCC(=O)O)C(NC(=O)CCC(=O)C(=O)O)CS | | InChi: | InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-/m0/s1 | | 定義日: | 2012-10-18 | | 最終更新日: | 2013-07-26 | | 公開日: | 2013-07-31 | | 識別子（ID）: | N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine |
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 | | EP6 | | 表記: | 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine | | 組成式: | C30 H42 N8 O3 | | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C(C)C)C6CC(CCc5nc4cc(ccc4n5)C(C)(C)C)C6)N | | InChi: | InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 | | 定義日: | 2012-11-08 | | 最終更新日: | 2013-07-26 | | 公開日: | 2013-07-31 | | 識別子（ID）: | 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine |
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 | | 1OJ | | 表記: | (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide | | 組成式: | C28 H30 N4 O7 S2 | | SMILES: | O=S(=O)(N)c1cccc(c1)S(=O)(=O)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc3ccc4c(c3)ccnc4 | | InChi: | InChI=1S/C28H30N4O7S2/c1-4-38-26-15-20(9-11-25(26)39-18(2)3)27(31-22-10-8-21-17-30-13-12-19(21)14-22)28(33)32-41(36,37)24-7-5-6-23(16-24)40(29,34)35/h5-18,27,31H,4H2,1-3H3,(H,32,33)(H2,29,34,35)/t27-/m1/s1 | | 定義日: | 2013-04-11 | | 最終更新日: | 2013-07-19 | | 公開日: | 2013-07-24 | | 識別子（ID）: | (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide |
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 | | 1OK | | 表記: | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide | | 組成式: | C28 H30 N4 O5 S | | SMILES: | O=S(=O)(c1ccccc1)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N | | InChi: | InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)/t26-/m1/s1 | | 定義日: | 2013-04-11 | | 最終更新日: | 2013-07-19 | | 公開日: | 2013-07-24 | | 識別子（ID）: | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide |
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