 | | JPP | | 表記: | Piperacillin (Open Form) | | 組成式: | C23 H29 N5 O7 S | | SMILES: | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3 | | InChi: | InChI=1S/C23H29N5O7S/c1-4-27-10-11-28(20(32)19(27)31)22(35)25-15(13-8-6-5-7-9-13)17(30)24-14(12-29)18-26-16(21(33)34)23(2,3)36-18/h5-9,12,14-16,18,26H,4,10-11H2,1-3H3,(H,24,30)(H,25,35)(H,33,34)/t14-,15-,16+,18-/m1/s1 | | 定義日: | 2013-07-18 | | 最終更新日: | 2013-11-01 | | 公開日: | 2013-11-06 | | 識別子（ID）: | (2R,4S)-2-[(1R)-1-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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 | | F46 | | 表記: | N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide | | 組成式: | C33 H30 F N3 O5 | | SMILES: | Fc2ccc(cc2NC(=O)c1ccccc1)Nc5ccc6C(=O)c4cc(OCCN3CCOCC3)ccc4COc6c5 | | InChi: | InChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39) | | 定義日: | 2011-12-15 | | 最終更新日: | 2013-10-25 | | 公開日: | 2013-10-30 | | 識別子（ID）: | N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide |
|
 | | Q4I | | 表記: | 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid | | 組成式: | C68 H64 N12 O16 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)C(=O)NCc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc(nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cccc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O)O)cc(nc89)C(=O)O)ccc%10 | | InChi: | InChI=1S/C68H64N12O16S/c1-37(2)35-95-56-32-52(75-62-44(56)16-9-20-49(62)80-68(90)71-26-3-4-27-93-40-12-5-11-38(29-40)34-72-63(84)39-21-23-41(24-22-39)97(70,91)92)66(87)77-46-17-6-13-42-54(81)30-50(73-59(42)46)64(85)78-47-18-7-14-43-55(94-28-10-25-69)31-51(74-60(43)47)65(86)79-48-19-8-15-45-57(96-36-58(82)83)33-53(67(88)89)76-61(45)48/h5-9,11-24,29-33,37H,3-4,10,25-28,34-36,69H2,1-2H3,(H,72,84)(H,73,81)(H,77,87)(H,78,85)(H,79,86)(H,82,83)(H,88,89)(H2,70,91,92)(H2,71,80,90) | | 定義日: | 2013-10-11 | | 最終更新日: | 2013-10-18 | | 公開日: | 2013-10-23 | | 識別子（ID）: | 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid |
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 | | AI8 | | 表記: | Ceftaroline, bound form | | 組成式: | C22 H23 N8 O5 S4 | | SMILES: | [O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](cc1)C)cs2)C(C=O)NC(=O)C(=NOCC)/c4nc(sn4)N | | InChi: | InChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/t12-,19-/m1/s1 | | 定義日: | 2012-12-13 | | 最終更新日: | 2013-10-04 | | 公開日: | 2013-10-09 | | 識別子（ID）: | (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-2-oxoethyl]-5-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylate |
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 | | ST7 | | 表記: | N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide | | 組成式: | C37 H41 N11 O4 | | SMILES: | O=C(NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3nncc3CON=Cc4c5ccccc5ncc4 | | InChi: | InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1 | | 定義日: | 2013-06-25 | | 最終更新日: | 2013-09-13 | | 公開日: | 2013-09-18 | | 識別子（ID）: | N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide |
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 | | 1KT | | 表記: | 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione | | 組成式: | C28 H32 N2 O8 | | SMILES: | O=C(c1cc(OC)c(OC)c(OC)c1)C(=O)N3C4C5c2c(OC)cc(OC)cc2CCN5C(=O)C3CCC4 | | InChi: | InChI=1S/C28H32N2O8/c1-34-17-11-15-9-10-29-24(23(15)20(14-17)35-2)18-7-6-8-19(27(29)32)30(18)28(33)25(31)16-12-21(36-3)26(38-5)22(13-16)37-4/h11-14,18-19,24H,6-10H2,1-5H3/t18-,19+,24+/m1/s1 | | 定義日: | 2013-03-12 | | 最終更新日: | 2013-08-23 | | 公開日: | 2013-08-28 | | 識別子（ID）: | 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione |
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 | | 1NK | | 表記: | 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid | | 組成式: | C30 H31 N5 O6 | | SMILES: | O=C(O)c1cc(C(=O)NC(C(C)(C)C)CO)ccc1c2ccc(OC)nc2C(=O)Nc4cc3ccnc(c3cc4)N | | InChi: | InChI=1S/C30H31N5O6/c1-30(2,3)23(15-36)34-27(37)17-5-7-20(22(14-17)29(39)40)21-9-10-24(41-4)35-25(21)28(38)33-18-6-8-19-16(13-18)11-12-32-26(19)31/h5-14,23,36H,15H2,1-4H3,(H2,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m1/s1 | | 定義日: | 2013-04-05 | | 最終更新日: | 2013-08-16 | | 公開日: | 2013-08-21 | | 識別子（ID）: | 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid |
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 | | 1XJ | | 表記: | 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide | | 組成式: | C47 H55 Cl F3 N5 O6 S3 | | SMILES: | Clc1ccc(cc1)C2=C(CC(C)(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)CC7 | | InChi: | InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | | 定義日: | 2013-07-29 | | 最終更新日: | 2013-08-09 | | 公開日: | 2013-08-14 | | 識別子（ID）: | 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide |
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 | | 1X3 | | 表記: | (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate | | 組成式: | C37 H51 N5 O9 S | | SMILES: | O=S(=O)(NC(=O)C23NC(=O)C6N(C(=O)C(NC(=O)OC1CCCC1)CCCCCCCC3C2)CC(OC(=O)N5Cc4c(cccc4)CC5)C6)C7CC7 | | InChi: | InChI=1S/C37H51N5O9S/c43-32-31-20-28(51-36(47)41-19-18-24-10-6-7-11-25(24)22-41)23-42(31)33(44)30(38-35(46)50-27-13-8-9-14-27)15-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)29-16-17-29/h6-7,10-11,26-31H,1-5,8-9,12-23H2,(H,38,46)(H,39,43)(H,40,45)/t26-,28-,30+,31+,37-/m1/s1 | | 定義日: | 2013-07-22 | | 最終更新日: | 2013-08-02 | | 公開日: | 2013-08-07 | | 識別子（ID）: | (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate |
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 | | I09 | | 表記: | (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide | | 組成式: | C27 H33 Cl2 N3 O3 | | SMILES: | Clc1cccc(c1)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2 | | InChi: | InChI=1S/C27H33Cl2N3O3/c1-26(2,3)14-22-27(16-30,18-7-9-19(28)10-8-18)23(17-5-4-6-20(29)13-17)24(32-22)25(35)31-12-11-21(34)15-33/h4-10,13,21-24,32-34H,11-12,14-15H2,1-3H3,(H,31,35)/t21-,22-,23-,24+,27-/m0/s1 | | 定義日: | 2013-04-01 | | 最終更新日: | 2013-07-19 | | 公開日: | 2013-07-24 | | 識別子（ID）: | (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide |
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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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 | | 1OY | | 表記: | (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide | | 組成式: | C27 H31 Cl2 F2 N3 O3 | | SMILES: | Clc1cccc(c1F)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2F | | InChi: | InChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-21-27(14-32,18-8-7-15(28)11-20(18)30)22(17-5-4-6-19(29)23(17)31)24(34-21)25(37)33-10-9-16(36)13-35/h4-8,11,16,21-22,24,34-36H,9-10,12-13H2,1-3H3,(H,33,37)/t16-,21-,22-,24+,27-/m0/s1 | | 定義日: | 2013-04-16 | | 最終更新日: | 2013-07-19 | | 公開日: | 2013-07-24 | | 識別子（ID）: | (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide |
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 | | 0V2 | | 表記: | 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 組成式: | C33 H35 N7 O | | SMILES: | O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC6CCC(C#Cc5ccc(c4ccccc4)cc5)CC6)NC | | InChi: | InChI=1S/C33H35N7O/c1-35-33-37-28-19-27-29(38-32(34)40-31(27)41)26(30(28)39-33)17-18-36-20-23-11-9-21(10-12-23)7-8-22-13-15-25(16-14-22)24-5-3-2-4-6-24/h2-6,13-16,19,21,23,36H,9-12,17-18,20H2,1H3,(H2,35,37,39)(H3,34,38,40,41)/t21-,23- | | 定義日: | 2012-06-27 | | 最終更新日: | 2013-07-19 | | 公開日: | 2013-07-24 | | 識別子（ID）: | 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | 0V3 | | 表記: | 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 組成式: | C26 H30 N8 O | | SMILES: | O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC5CCC(C#Cc4cccnc4)CC5)NC | | InChi: | InChI=1S/C26H30N8O/c1-28-26-31-21-13-20-22(32-25(27)34-24(20)35)19(23(21)33-26)10-12-30-15-18-8-5-16(6-9-18)4-7-17-3-2-11-29-14-17/h2-3,11,13-14,16,18,30H,5-6,8-10,12,15H2,1H3,(H2,28,31,33)(H3,27,32,34,35)/t16-,18- | | 定義日: | 2012-06-28 | | 最終更新日: | 2013-07-19 | | 公開日: | 2013-07-24 | | 識別子（ID）: | 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | G1W | | 表記: | methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate | | 組成式: | C26 H22 F N O6 S | | SMILES: | O=S(=O)(c1ccc(cc1)CC=3C(=O)c2c(cc(F)cc2)N(C=3C(=O)OC)c4ccccc4)CCO | | InChi: | InChI=1S/C26H22FNO6S/c1-34-26(31)24-22(15-17-7-10-20(11-8-17)35(32,33)14-13-29)25(30)21-12-9-18(27)16-23(21)28(24)19-5-3-2-4-6-19/h2-12,16,29H,13-15H2,1H3 | | 定義日: | 2012-07-26 | | 最終更新日: | 2013-07-12 | | 公開日: | 2013-07-17 | | 識別子（ID）: | methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate |
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 | | 1NV | | 表記: | 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide | | 組成式: | C23 H13 F6 N3 O3 | | SMILES: | FC(F)(F)c4c(C(=O)N)cccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3 | | InChi: | InChI=1S/C23H13F6N3O3/c24-11-6-16(25)15(17(26)7-11)9-32-10-31-22(34)14-8-12(4-5-18(14)32)35-19-3-1-2-13(21(30)33)20(19)23(27,28)29/h1-8,10H,9H2,(H2,30,33) | | 定義日: | 2013-04-08 | | 最終更新日: | 2013-06-28 | | 公開日: | 2013-07-03 | | 識別子（ID）: | 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide |
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 | | 1NW | | 表記: | 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide | | 組成式: | C28 H16 F6 N4 O3 | | SMILES: | FC(F)(F)c5c(C(=O)Nc1cccnc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4 | | InChi: | InChI=1S/C28H16F6N4O3/c29-15-9-21(30)20(22(31)10-15)13-38-14-36-26(39)19-11-17(6-7-23(19)38)41-24-5-1-4-18(25(24)28(32,33)34)27(40)37-16-3-2-8-35-12-16/h1-12,14H,13H2,(H,37,40) | | 定義日: | 2013-04-08 | | 最終更新日: | 2013-06-28 | | 公開日: | 2013-07-03 | | 識別子（ID）: | 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide |
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 | | 1NZ | | 表記: | 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one | | 組成式: | C28 H14 F6 N4 O3 | | SMILES: | Fc1cc(F)cc(F)c1CN6C=NC(=O)c5cc(Oc4cccc(c2nc3ncccc3o2)c4C(F)(F)F)ccc56 | | InChi: | InChI=1S/C28H14F6N4O3/c29-14-9-19(30)18(20(31)10-14)12-38-13-36-26(39)17-11-15(6-7-21(17)38)40-22-4-1-3-16(24(22)28(32,33)34)27-37-25-23(41-27)5-2-8-35-25/h1-11,13H,12H2 | | 定義日: | 2013-04-08 | | 最終更新日: | 2013-06-28 | | 公開日: | 2013-07-03 | | 識別子（ID）: | 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one |
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 | | 1O0 | | 表記: | 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one | | 組成式: | C27 H15 F6 N3 O2 | | SMILES: | FC(F)(F)c5c(c1ncccc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4 | | InChi: | InChI=1S/C27H15F6N3O2/c28-15-10-20(29)19(21(30)11-15)13-36-14-35-26(37)18-12-16(7-8-23(18)36)38-24-6-3-4-17(25(24)27(31,32)33)22-5-1-2-9-34-22/h1-12,14H,13H2 | | 定義日: | 2013-04-08 | | 最終更新日: | 2013-06-28 | | 公開日: | 2013-07-03 | | 識別子（ID）: | 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one |
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 | | 7AW | | 表記: | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide | | 組成式: | C33 H48 N6 O4 S2 | | SMILES: | O=C(OCc1scnc1)NC(CCC)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C)Cc3ccccc3 | | InChi: | InChI=1S/C33H48N6O4S2/c1-7-11-25(37-33(42)43-19-28-17-34-21-45-28)14-15-26(16-24-12-9-8-10-13-24)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1 | | 定義日: | 2013-05-06 | | 最終更新日: | 2013-06-14 | | 公開日: | 2013-06-19 | | 識別子（ID）: | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide |
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 | | 5AW | | 表記: | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide | | 組成式: | C25 H40 N6 O4 S2 | | SMILES: | O=C(OCc1scnc1)NC(C)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C)C | | InChi: | InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21+/m0/s1 | | 定義日: | 2013-05-06 | | 最終更新日: | 2013-06-14 | | 公開日: | 2013-06-19 | | 識別子（ID）: | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide |
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 | | 1RD | | 表記: | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide | | 組成式: | C23 H36 N6 O4 S2 | | SMILES: | O=C(OCc1scnc1)NCCCCNC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C | | InChi: | InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1 | | 定義日: | 2013-05-06 | | 最終更新日: | 2013-06-14 | | 公開日: | 2013-06-19 | | 識別子（ID）: | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide |
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 | | 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 |
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 | | 1MQ | | 表記: | (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid | | 組成式: | C28 H24 Cl2 F N O4 | | SMILES: | Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(/C=C/C)C(=O)O)Cc4ccc(F)cc4 | | InChi: | InChI=1S/C28H24Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h2-15,23-26H,16H2,1H3,(H,34,35)/b3-2+/t23-,24+,25-,26+/m1/s1 | | 定義日: | 2013-04-02 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid |
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