 | | 9IF | | 表記: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid | | 組成式: | C25 H20 N2 O7 | | SMILES: | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12 | | InChi: | InChI=1S/C25H20N2O7/c1-32-25-20-13-18(11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29)34-17-9-7-16(8-10-17)33-15-5-3-2-4-6-15/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29) | | 定義日: | 2022-01-18 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid |
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 | | 9II | | 表記: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid | | 組成式: | C25 H20 N2 O6 | | SMILES: | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(cc3)c4ccccc4)cc12 | | InChi: | InChI=1S/C25H20N2O6/c1-32-25-20-13-18(33-17-9-7-16(8-10-17)15-5-3-2-4-6-15)11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29) | | 定義日: | 2022-01-18 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid |
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 | | 9IL | | 表記: | 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid | | 組成式: | C28 H24 N2 O7 | | SMILES: | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12 | | InChi: | InChI=1S/C28H24N2O7/c1-15-11-18(24(33)17-7-5-4-6-8-17)12-16(2)26(15)37-19-9-10-20-21(13-19)28(36-3)30-23(25(20)34)27(35)29-14-22(31)32/h4-13,34H,14H2,1-3H3,(H,29,35)(H,31,32) | | 定義日: | 2022-01-18 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid |
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 | | 9IQ | | 表記: | 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid | | 組成式: | C31 H30 N2 O7 | | SMILES: | CCOc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(C)cc(C)c4)cc12 | | InChi: | InChI=1S/C31H30N2O7/c1-6-39-31-24-14-22(7-8-23(24)28(37)26(33-31)30(38)32-15-25(34)35)40-29-18(4)12-21(13-19(29)5)27(36)20-10-16(2)9-17(3)11-20/h7-14,37H,6,15H2,1-5H3,(H,32,38)(H,34,35) | | 定義日: | 2022-01-18 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid |
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 | | 9IT | | 表記: | 2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid | | 組成式: | C29 H26 N2 O7 | | SMILES: | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cccc(C)c4)cc12 | | InChi: | InChI=1S/C29H26N2O7/c1-15-6-5-7-18(10-15)25(34)19-11-16(2)27(17(3)12-19)38-20-8-9-21-22(13-20)29(37-4)31-24(26(21)35)28(36)30-14-23(32)33/h5-13,35H,14H2,1-4H3,(H,30,36)(H,32,33) | | 定義日: | 2022-01-18 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid |
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 | | 9IW | | 表記: | 2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid | | 組成式: | C30 H27 F N2 O8 | | SMILES: | CCOc1nc(c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(F)cc(OC)c4)cc12)C(=O)NCC(O)=O | | InChi: | InChI=1S/C30H27FN2O8/c1-5-40-30-23-13-20(6-7-22(23)27(37)25(33-30)29(38)32-14-24(34)35)41-28-15(2)8-17(9-16(28)3)26(36)18-10-19(31)12-21(11-18)39-4/h6-13,37H,5,14H2,1-4H3,(H,32,38)(H,34,35) | | 定義日: | 2022-01-18 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid |
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 | | KT0 | | 表記: | 5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine | | 組成式: | C17 H18 N6 O8 S | | SMILES: | Oc1ccccc1C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-3-1-2-4-9(8)24/h1-4,6-7,10,12-13,17,24-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1 | | 定義日: | 2022-02-14 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine |
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 | | KUX | | 表記: | 5'-O-[(4-cyano-2-hydroxybenzoyl)sulfamoyl]adenosine | | 組成式: | C18 H17 N7 O8 S | | SMILES: | N#Cc1ccc(c(O)c1)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C18H17N7O8S/c19-4-8-1-2-9(10(26)3-8)17(29)24-34(30,31)32-5-11-13(27)14(28)18(33-11)25-7-23-12-15(20)21-6-22-16(12)25/h1-3,6-7,11,13-14,18,26-28H,5H2,(H,24,29)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1 | | 定義日: | 2022-02-16 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 5'-O-[(4-cyano-2-hydroxybenzoyl)sulfamoyl]adenosine |
|
 | | KVJ | | 表記: | (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one | | 組成式: | C18 H20 F3 N7 O4 | | SMILES: | FC(F)(F)c1nc(N)ncc1c1nc(nc(c1)N1C(=O)OC(C)C1CO)N1CCOCC1 | | InChi: | InChI=1S/C18H20F3N7O4/c1-9-12(8-29)28(17(30)32-9)13-6-11(24-16(25-13)27-2-4-31-5-3-27)10-7-23-15(22)26-14(10)18(19,20)21/h6-7,9,12,29H,2-5,8H2,1H3,(H2,22,23,26)/t9-,12+/m1/s1 | | 定義日: | 2022-02-16 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one |
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 | | KVR | | 表記: | 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid | | 組成式: | C18 H19 N O3 S | | SMILES: | O=C(O)c1ccc(cc1)CN1Cc2cc(ccc2SCC1)OC | | InChi: | InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21) | | 定義日: | 2022-02-16 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid |
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 | | 2VI | | 表記: | 5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one | | 組成式: | C23 H23 Cl F2 N2 O3 | | SMILES: | COCCCN1CCc2c(Cc3ccc(Cl)cc3)[nH]c4c(OC(F)F)ccc(C1=O)c24 | | InChi: | InChI=1S/C23H23ClF2N2O3/c1-30-12-2-10-28-11-9-16-18(13-14-3-5-15(24)6-4-14)27-21-19(31-23(25)26)8-7-17(20(16)21)22(28)29/h3-8,23,27H,2,9-13H2,1H3 | | 定義日: | 2021-07-09 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one |
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 | | 5YM | | 表記: | (Z)-N-(2-hydroxyethyl)octadec-9-enamide | | 組成式: | C20 H39 N O2 | | SMILES: | CCCCCCCCC=CCCCCCCCC(=O)NCCO | | InChi: | InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- | | 定義日: | 2021-08-25 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | (~{Z})-~{N}-(2-hydroxyethyl)octadec-9-enamide |
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 | | ESV | | 表記: | 1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-yl-guanidine | | 組成式: | C12 H17 N5 | | SMILES: | CCC(C)(C)N=C(NC#N)Nc1cccnc1 | | InChi: | InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17) | | 別名: | P1075 | | 定義日: | 2022-04-22 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-yl-guanidine |
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 | | ETJ | | 表記: | (3S,4R)-2,2-dimethyl-3-oxidanyl-4-(2-oxidanylidenepyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile | | 組成式: | C16 H18 N2 O3 | | SMILES: | CC1(C)Oc2ccc(cc2[CH]([CH]1O)N3CCCC3=O)C#N | | InChi: | InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1 | | 別名: | Levcromakalim | | 定義日: | 2022-04-22 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | (3~{S},4~{R})-2,2-dimethyl-3-oxidanyl-4-(2-oxidanylidenepyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile |
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 | | 5IH | | 表記: | 3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen-2-one | | 組成式: | C17 H21 N O3 | | SMILES: | CC1=C(C)c2ccc(OC[CH]3CCCNC3)cc2OC1=O | | InChi: | InChI=1S/C17H21NO3/c1-11-12(2)17(19)21-16-8-14(5-6-15(11)16)20-10-13-4-3-7-18-9-13/h5-6,8,13,18H,3-4,7,9-10H2,1-2H3/t13-/m0/s1 | | 定義日: | 2021-07-12 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen-2-one |
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 | | 2OI | | 表記: | 2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one | | 組成式: | C19 H17 Cl N2 O2 | | SMILES: | COc1ccc2C(=O)NCCc3c(Cc4ccc(Cl)cc4)[nH]c1c23 | | InChi: | InChI=1S/C19H17ClN2O2/c1-24-16-7-6-14-17-13(8-9-21-19(14)23)15(22-18(16)17)10-11-2-4-12(20)5-3-11/h2-7,22H,8-10H2,1H3,(H,21,23) | | 定義日: | 2021-07-09 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one |
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 | | 0B0 | | 表記: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one | | 組成式: | C22 H26 N6 O | | SMILES: | O=C1C(CCCN1C1CN(CCC1)c1ncnc2[NH]ccc21)Nc1ccccc1 | | InChi: | InChI=1S/C22H26N6O/c29-22-19(26-16-6-2-1-3-7-16)9-5-13-28(22)17-8-4-12-27(14-17)21-18-10-11-23-20(18)24-15-25-21/h1-3,6-7,10-11,15,17,19,26H,4-5,8-9,12-14H2,(H,23,24,25)/t17-,19-/m1/s1 | | 定義日: | 2021-06-07 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one |
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 | | 0B9 | | 表記: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide | | 組成式: | C22 H24 Cl F N6 O | | SMILES: | Fc1cc(cc(Cl)c1)NC(C1CC1)C(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12 | | InChi: | InChI=1S/C22H24ClFN6O/c23-14-8-15(24)10-17(9-14)28-19(13-3-4-13)22(31)29-16-2-1-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,1-4,7,11H2,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1 | | 定義日: | 2021-06-07 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide |
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 | | 0BG | | 表記: | N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide | | 組成式: | C17 H20 N6 O | | SMILES: | O=C(CNc1ccccc1)NCCN(C)c1ncnc2[NH]ccc21 | | InChi: | InChI=1S/C17H20N6O/c1-23(17-14-7-8-19-16(14)21-12-22-17)10-9-18-15(24)11-20-13-5-3-2-4-6-13/h2-8,12,20H,9-11H2,1H3,(H,18,24)(H,19,21,22) | | 定義日: | 2021-06-07 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide |
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 | | JCU | | 表記: | 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine | | 組成式: | C11 H13 N3 | | SMILES: | CN1Cc2cccc3CCN(C1=N)c23 | | InChi: | InChI=1S/C11H13N3/c1-13-7-9-4-2-3-8-5-6-14(10(8)9)11(13)12/h2-4,12H,5-7H2,1H3/b12-11- | | 定義日: | 2021-05-19 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine |
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 | | JDL | | 表記: | 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine | | 組成式: | C11 H12 F N3 | | SMILES: | CN1Cc2cc(F)cc3CCN(C1=N)c23 | | InChi: | InChI=1S/C11H12FN3/c1-14-6-8-5-9(12)4-7-2-3-15(10(7)8)11(14)13/h4-5,13H,2-3,6H2,1H3/b13-11- | | 定義日: | 2021-05-21 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine |
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 | | 82T | | 表記: | [(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate | | 組成式: | C23 H48 N O7 P | | SMILES: | CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCCN | | InChi: | InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 | | 定義日: | 2021-11-16 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate |
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 | | PV9 | | 表記: | Pitavastatin | | 組成式: | C25 H24 F N O4 | | SMILES: | O=C(O)CC(O)CC(O)/C=C/c1c(c2ccccc2nc1C1CC1)c1ccc(F)cc1 | | InChi: | InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1 | | 別名: | (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid | | 定義日: | 2022-04-27 | | 最終更新日: | 2022-05-13 | | 公開日: | 2022-05-18 | | 識別子（ID）: | (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid |
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 | | ZN1 | | 表記: | 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide | | 組成式: | C64 H82 Cl F2 N15 O11 S2 | | SMILES: | CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)CCOCCOCCOCCNC(=O)c1cc(Nc2nc(Nc3ccc(C(=O)NC4CCNCC4)c(F)c3)ncc2C)cc(NS(=O)(=O)C(C)(C)C)c1 | | InChi: | InChI=1S/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79) | | 定義日: | 2021-05-11 | | 最終更新日: | 2022-05-06 | | 公開日: | 2022-05-11 | | 識別子（ID）: | 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide |
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 | | ZNJ | | 表記: | N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid | | 組成式: | C33 H41 F N8 O8 S | | SMILES: | O=C(NC1CCNCC1)c1ccc(Nc2nc(Nc3cc(cc(NS(=O)(=O)C(C)(C)C)c3)C(=O)NC(CCC(=O)O)C(=O)O)c(C)cn2)cc1F | | InChi: | InChI=1S/C33H41FN8O8S/c1-18-17-36-32(39-21-5-6-24(25(34)16-21)30(46)38-20-9-11-35-12-10-20)41-28(18)37-22-13-19(14-23(15-22)42-51(49,50)33(2,3)4)29(45)40-26(31(47)48)7-8-27(43)44/h5-6,13-17,20,26,35,42H,7-12H2,1-4H3,(H,38,46)(H,40,45)(H,43,44)(H,47,48)(H2,36,37,39,41)/t26-/m0/s1 | | 定義日: | 2021-05-11 | | 最終更新日: | 2022-05-06 | | 公開日: | 2022-05-11 | | 識別子（ID）: | N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid |
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