 | | JAY | | 表記: | (2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one | | 組成式: | C35 H33 F2 N5 O2 | | SMILES: | Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[CH](Nc6ccccc6C5=O)c7ccccc7F | | InChi: | InChI=1S/C35H33F2N5O2/c36-28-13-5-1-9-24(28)32-38-30-15-7-3-11-26(30)34(43)41(32)22-21-40-19-17-23(18-20-40)42-33(25-10-2-6-14-29(25)37)39-31-16-8-4-12-27(31)35(42)44/h1-16,23,32-33,38-39H,17-22H2/t32-,33-/m1/s1 | | 定義日: | 2017-02-27 | | 最終更新日: | 2017-09-29 | | 公開日: | 2017-10-04 | | 識別子（ID）: | (2~{R})-2-(2-fluorophenyl)-3-[2-[4-[(2~{R})-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one |
|
 | | CN7 | | 表記: | 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid | | 組成式: | C35 H36 N2 O4 | | SMILES: | c1ccc(c(c1)C)c2c5c(ccc2)c(CCCOc4cccc3ccccc34)c(C(O)=O)n5CCN6CCOCC6 | | InChi: | InChI=1S/C35H36N2O4/c1-25-9-2-4-12-27(25)29-14-7-15-30-31(16-8-22-41-32-17-6-11-26-10-3-5-13-28(26)32)34(35(38)39)37(33(29)30)19-18-36-20-23-40-24-21-36/h2-7,9-15,17H,8,16,18-24H2,1H3,(H,38,39) | | 定義日: | 2017-09-28 | | 最終更新日: | 2017-09-29 | | 公開日: | 2017-10-04 | | 識別子（ID）: | 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid |
|
 | | 4YY | | 表記: | N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide | | 組成式: | C26 H33 F N4 O4 S | | SMILES: | C1CC1(F)C(=O)NC(C(C)(C)C)C(=O)N2CC(O)CC2C(=O)NCc3ccc(cc3)c4scnc4C | | InChi: | InChI=1S/C26H33FN4O4S/c1-15-20(36-14-29-15)17-7-5-16(6-8-17)12-28-22(33)19-11-18(32)13-31(19)23(34)21(25(2,3)4)30-24(35)26(27)9-10-26/h5-8,14,18-19,21,32H,9-13H2,1-4H3,(H,28,33)(H,30,35)/t18-,19+,21-/m1/s1 | | 定義日: | 2015-06-29 | | 最終更新日: | 2017-09-15 | | 公開日: | 2017-09-20 | | 識別子（ID）: | N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide |
|
 | | 8ON | | 表記: | 1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone | | 組成式: | C28 H30 N6 O | | SMILES: | CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc(NCCc4ccccc4)c5ccc(N)cc5n3 | | InChi: | InChI=1S/C28H30N6O/c1-20(35)33-15-17-34(18-16-33)24-10-7-22(8-11-24)27-31-26-19-23(29)9-12-25(26)28(32-27)30-14-13-21-5-3-2-4-6-21/h2-12,19H,13-18,29H2,1H3,(H,30,31,32) | | 定義日: | 2017-02-14 | | 最終更新日: | 2017-09-15 | | 公開日: | 2017-09-20 | | 識別子（ID）: | 1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone |
|
 | | 73Y | | 表記: | 6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide | | 組成式: | C29 H18 Br N5 O | | SMILES: | Brc1cnc2[nH]cnc2c1C(=O)N[CH]3c4ccccc4c5c3cccc5c6cnc7ccccc7c6 | | InChi: | InChI=1S/C29H18BrN5O/c30-22-14-32-28-27(33-15-34-28)25(22)29(36)35-26-20-8-3-2-7-19(20)24-18(9-5-10-21(24)26)17-12-16-6-1-4-11-23(16)31-13-17/h1-15,26H,(H,35,36)(H,32,33,34)/t26-/m1/s1 | | 定義日: | 2016-08-22 | | 最終更新日: | 2017-09-08 | | 公開日: | 2017-09-13 | | 識別子（ID）: | 6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide |
|
 | | 72K | | 表記: | 4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide | | 組成式: | C30 H29 N5 O2 | | SMILES: | Cc1nn(c2ccc(C(N)=O)c(N[CH]3CC[CH](O)CC3)c2)c4cccc(c5cnc6ccccc6c5)c14 | | InChi: | InChI=1S/C30H29N5O2/c1-18-29-24(20-15-19-5-2-3-7-26(19)32-17-20)6-4-8-28(29)35(34-18)22-11-14-25(30(31)37)27(16-22)33-21-9-12-23(36)13-10-21/h2-8,11,14-17,21,23,33,36H,9-10,12-13H2,1H3,(H2,31,37)/t21-,23- | | 定義日: | 2016-08-16 | | 最終更新日: | 2017-08-18 | | 公開日: | 2017-08-23 | | 識別子（ID）: | 4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide |
|
 | | 91D | | 表記: | N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide | | 組成式: | C26 H30 Cl F N6 O2 | | SMILES: | c4c1c(nc(NCCC(=O)N(C)C)nc1N2CCN(CC2)C(=O)CC)cc(c3c(F)cccc3)c4Cl | | InChi: | InChI=1S/C26H30ClFN6O2/c1-4-23(35)33-11-13-34(14-12-33)25-19-15-20(27)18(17-7-5-6-8-21(17)28)16-22(19)30-26(31-25)29-10-9-24(36)32(2)3/h5-8,15-16H,4,9-14H2,1-3H3,(H,29,30,31) | | 定義日: | 2017-03-27 | | 最終更新日: | 2017-08-18 | | 公開日: | 2017-08-23 | | 識別子（ID）: | N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide |
|
 | | 91G | | 表記: | N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide | | 組成式: | C30 H33 Cl N6 O3 | | SMILES: | N1(CCN(CC1)C(CC)=O)c5c2c(cc(c(Cl)c2)c3cc(O)cc4c3cccc4)nc(NCCC(=O)N(C)C)n5 | | InChi: | InChI=1S/C30H33ClN6O3/c1-4-27(39)36-11-13-37(14-12-36)29-24-17-25(31)23(22-16-20(38)15-19-7-5-6-8-21(19)22)18-26(24)33-30(34-29)32-10-9-28(40)35(2)3/h5-8,15-18,38H,4,9-14H2,1-3H3,(H,32,33,34) | | 定義日: | 2017-03-27 | | 最終更新日: | 2017-08-18 | | 公開日: | 2017-08-23 | | 識別子（ID）: | N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide |
|
 | | A7Y | | 表記: | N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide | | 組成式: | C29 H28 Cl N3 O2 | | SMILES: | c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc(ccc3)OC)c4)=O)cc5)Cl | | InChi: | InChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1 | | 定義日: | 2017-07-10 | | 最終更新日: | 2017-08-11 | | 公開日: | 2017-08-16 | | 識別子（ID）: | N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide |
|
 | | 81V | | 表記: | N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide | | 組成式: | C25 H27 F2 N3 O5 | | SMILES: | c3c(C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(O)C(F)F)cc1)ccc(CN2CCOCC2)c3 | | InChi: | InChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1 | | 定義日: | 2016-12-14 | | 最終更新日: | 2017-08-04 | | 公開日: | 2017-08-09 | | 識別子（ID）: | N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide |
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 | | SOY | | 表記: | OXACILLIN-ACYLATED SERINE | | 組成式: | C22 H26 N4 O8 S | | SMILES: | O=C(NC(C(=O)OCC(C(=O)O)N)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C | | InChi: | InChI=1S/C22H26N4O8S/c1-10-13(14(26-34-10)11-7-5-4-6-8-11)17(27)24-15(21(32)33-9-12(23)19(28)29)18-25-16(20(30)31)22(2,3)35-18/h4-8,12,15-16,18,25H,9,23H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)/t12-,15-,16-,18+/m0/s1 | | 定義日: | 2006-10-19 | | 最終更新日: | 2017-07-25 | | 識別子（ID）: | (2R,4S)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
|
 | | C5N | | 表記: | ~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide | | 組成式: | C33 H40 N8 O2 | | SMILES: | CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34 | | InChi: | InChI=1S/C33H40N8O2/c1-6-21-9-8-10-22(7-2)28(21)36-32(42)30-25-13-11-23-20-34-33(37-29(23)31(25)40(4)38-30)35-26-14-12-24(19-27(26)43-5)41-17-15-39(3)16-18-41/h8-10,12,14,19-20H,6-7,11,13,15-18H2,1-5H3,(H,36,42)(H,34,35,37) | | 定義日: | 2016-12-22 | | 最終更新日: | 2017-07-21 | | 公開日: | 2017-07-26 | | 識別子（ID）: | ~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide |
|
 | | 8OM | | 表記: | (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid | | 組成式: | C25 H27 N3 O5 S2 | | SMILES: | c4c(c3ccc(CSC=1NC(C2=C(N=1)CCC2)=O)cc3)ccc(c4)S(NC(C(=O)O)C(C)C)(=O)=O | | InChi: | InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1 | | 定義日: | 2017-02-22 | | 最終更新日: | 2017-07-07 | | 公開日: | 2017-07-12 | | 識別子（ID）: | N-[(4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-yl)sulfonyl]-L-valine |
|
 | | 6VU | | 表記: | 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide | | 組成式: | C27 H41 N5 O4 | | SMILES: | COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4 | | InChi: | InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1 | | 定義日: | 2016-07-06 | | 最終更新日: | 2017-06-30 | | 公開日: | 2017-07-05 | | 識別子（ID）: | 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide |
|
 | | 92J | | 表記: | N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide | | 組成式: | C28 H29 F3 N4 O4 | | SMILES: | c1(ncc(cc1c3cnc(c(N2CCOCC2)c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C | | InChi: | InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36) | | 定義日: | 2017-03-29 | | 最終更新日: | 2017-06-23 | | 公開日: | 2017-06-28 | | 識別子（ID）: | N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide |
|
 | | 8RZ | | 表記: | (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide | | 組成式: | C23 H20 F3 N5 O4 | | SMILES: | NC(=O)n1cc(NC(=O)N2[CH]3C[CH]3C[CH]2C(=O)Nc4cccc(OC(F)(F)F)c4)c5ccccc15 | | InChi: | InChI=1S/C23H20F3N5O4/c24-23(25,26)35-14-5-3-4-13(10-14)28-20(32)19-9-12-8-18(12)31(19)22(34)29-16-11-30(21(27)33)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18-,19+/m1/s1 | | 定義日: | 2017-02-28 | | 最終更新日: | 2017-06-23 | | 公開日: | 2017-06-28 | | 識別子（ID）: | (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide |
|
 | | 8S2 | | 表記: | (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide | | 組成式: | C22 H21 F3 N6 O4 | | SMILES: | N[CH]1C[CH](N(C1)C(=O)Nc2cn(C(N)=O)c3ccccc23)C(=O)Nc4cccc(OC(F)(F)F)c4 | | InChi: | InChI=1S/C22H21F3N6O4/c23-22(24,25)35-14-5-3-4-13(9-14)28-19(32)18-8-12(26)10-31(18)21(34)29-16-11-30(20(27)33)17-7-2-1-6-15(16)17/h1-7,9,11-12,18H,8,10,26H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18-/m0/s1 | | 定義日: | 2017-03-01 | | 最終更新日: | 2017-06-23 | | 公開日: | 2017-06-28 | | 識別子（ID）: | (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide |
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 | | 8S5 | | 表記: | (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide | | 組成式: | C22 H19 F4 N5 O4 | | SMILES: | NC(=O)n1cc(NC(=O)N2C[CH](F)C[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14 | | InChi: | InChI=1S/C22H19F4N5O4/c23-12-8-18(19(32)28-13-4-3-5-14(9-13)35-22(24,25)26)31(10-12)21(34)29-16-11-30(20(27)33)17-7-2-1-6-15(16)17/h1-7,9,11-12,18H,8,10H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18+/m1/s1 | | 定義日: | 2017-03-01 | | 最終更新日: | 2017-06-23 | | 公開日: | 2017-06-28 | | 識別子（ID）: | (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide |
|
 | | 9H4 | | 表記: | tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate | | 組成式: | C37 H50 N6 O9 S | | SMILES: | c6(OC2CC3C(=O)NC4(C(NS(C1(CC1)C)(=O)=O)=O)C(C=CCCCCCC(C(N3C2)=O)NC(=O)OC(C)(C)C)C4)nc5cc(OC)ccc5nc6C | | InChi: | InChI=1S/C37H50N6O9S/c1-22-31(39-28-18-24(50-6)14-15-26(28)38-22)51-25-19-29-30(44)41-37(33(46)42-53(48,49)36(5)16-17-36)20-23(37)12-10-8-7-9-11-13-27(32(45)43(29)21-25)40-34(47)52-35(2,3)4/h10,12,14-15,18,23,25,27,29H,7-9,11,13,16-17,19-21H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/b12-10-/t23-,25-,27+,29+,37-/m1/s1 | | 定義日: | 2017-05-11 | | 最終更新日: | 2017-06-16 | | 公開日: | 2017-06-21 | | 識別子（ID）: | tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
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 | | 9H7 | | 表記: | tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-2-{[3-(thiophen-2-yl)quinoxalin-2-yl]oxy}-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate | | 組成式: | C38 H46 N6 O8 S2 | | SMILES: | c3(c1cccs1)c(nc2ccccc2n3)OC4CN5C(C4)C(NC6(C(C=CCCCCCC(C5=O)NC(=O)OC(C)(C)C)C6)C(NS(C7CC7)(=O)=O)=O)=O | | InChi: | InChI=1S/C38H46N6O8S2/c1-37(2,3)52-36(48)41-28-15-8-6-4-5-7-12-23-21-38(23,35(47)43-54(49,50)25-17-18-25)42-32(45)29-20-24(22-44(29)34(28)46)51-33-31(30-16-11-19-53-30)39-26-13-9-10-14-27(26)40-33/h7,9-14,16,19,23-25,28-29H,4-6,8,15,17-18,20-22H2,1-3H3,(H,41,48)(H,42,45)(H,43,47)/b12-7-/t23-,24-,28+,29+,38-/m1/s1 | | 定義日: | 2017-05-11 | | 最終更新日: | 2017-06-16 | | 公開日: | 2017-06-21 | | 識別子（ID）: | tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-2-{[3-(thiophen-2-yl)quinoxalin-2-yl]oxy}-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
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 | | 7Y7 | | 表記: | 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide | | 組成式: | C26 H21 N7 O4 | | SMILES: | Oc1n(ncc1C(=O)Nc2ccc3N=CNC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4 | | InChi: | InChI=1S/C26H21N7O4/c34-23-20-12-18(9-10-22(20)28-15-29-23)31-24(35)21-14-30-33(25(21)36)19-8-4-5-16(11-19)13-27-26(37)32-17-6-2-1-3-7-17/h1-12,14-15,36H,13H2,(H,31,35)(H2,27,32,37)(H,28,29,34) | | 定義日: | 2016-12-13 | | 最終更新日: | 2017-06-16 | | 公開日: | 2017-06-21 | | 識別子（ID）: | 5-oxidanyl-~{N}-(4-oxidanylidene-3~{H}-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide |
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 | | 7ZA | | 表記: | 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone | | 組成式: | C32 H36 N4 O3 | | SMILES: | CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5 | | InChi: | InChI=1S/C32H36N4O3/c1-4-38-29-20-24(12-15-28(29)39-21(2)3)30(35-25-13-14-26-23(19-25)16-17-34-31(26)33)32(37)36-18-8-11-27(36)22-9-6-5-7-10-22/h5-7,9-10,12-17,19-21,27,30,35H,4,8,11,18H2,1-3H3,(H2,33,34)/t27-,30-/m1/s1 | | 定義日: | 2016-12-13 | | 最終更新日: | 2017-06-16 | | 公開日: | 2017-06-21 | | 識別子（ID）: | (2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone |
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 | | 6RF | | 表記: | 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile | | 組成式: | C27 H25 F N8 O | | SMILES: | C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3c(C(=O)N4CCNCC4)c2c5ccccc5 | | InChi: | InChI=1S/C27H25FN8O/c1-16(34-26-20(14-29)25(30)32-15-33-26)24-22(17-5-3-2-4-6-17)23(27(37)36-11-9-31-10-12-36)19-13-18(28)7-8-21(19)35-24/h2-8,13,15-16,31H,9-12H2,1H3,(H3,30,32,33,34)/t16-/m0/s1 | | 定義日: | 2016-06-02 | | 最終更新日: | 2017-06-16 | | 公開日: | 2017-06-21 | | 識別子（ID）: | 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile |
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 | | 99N | | 表記: | [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate | | 組成式: | C37 H56 N2 O7 S | | SMILES: | C[CH](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[CH]3CC[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]34C)O[S](O)(=O)=O | | InChi: | InChI=1S/C37H56N2O7S/c1-26(4-13-35(40)38-25-27-5-8-29(9-6-27)45-23-20-39-18-21-44-22-19-39)32-11-12-33-31-10-7-28-24-30(46-47(41,42)43)14-16-36(28,2)34(31)15-17-37(32,33)3/h5-9,26,30-34H,4,10-25H2,1-3H3,(H,38,40)(H,41,42,43)/t26-,30+,31+,32-,33+,34+,36+,37-/m1/s1 | | 定義日: | 2017-05-02 | | 最終更新日: | 2017-06-16 | | 公開日: | 2017-06-21 | | 識別子（ID）: | [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
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 | | 8ZT | | 表記: | ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide | | 組成式: | C25 H28 Cl N5 O3 S | | SMILES: | Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)nc2 | | InChi: | InChI=1S/C25H28ClN5O3S/c1-17-3-2-4-21(26)23(17)29-24(32)22-16-27-25(35-22)28-18-13-19(30-5-9-33-10-6-30)15-20(14-18)31-7-11-34-12-8-31/h2-4,13-16H,5-12H2,1H3,(H,27,28)(H,29,32) | | 定義日: | 2017-03-31 | | 最終更新日: | 2017-06-02 | | 公開日: | 2017-06-07 | | 識別子（ID）: | ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide |
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