| QJ0 | 表記: | 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one | 組成式: | C10 H7 Br N6 O S | SMILES: | O=C(CSc1nnn[NH]1)c1c[NH]c2ncc(Br)cc21 | InChi: | InChI=1S/C10H7BrN6OS/c11-5-1-6-7(3-13-9(6)12-2-5)8(18)4-19-10-14-16-17-15-10/h1-3H,4H2,(H,12,13)(H,14,15,16,17) | 定義日: | 2022-06-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one |
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| QJC | 表記: | (3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid | 組成式: | C11 H12 F N3 O4 | SMILES: | O=C1C=C(C=NN1)C(=O)N1CCC(CF)(C1)C(=O)O | InChi: | InChI=1S/C11H12FN3O4/c12-5-11(10(18)19)1-2-15(6-11)9(17)7-3-8(16)14-13-4-7/h3-4H,1-2,5-6H2,(H,14,16)(H,18,19)/t11-/m0/s1 | 定義日: | 2022-06-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | (3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid |
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| QJG | 表記: | (2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid | 組成式: | C15 H13 F N2 O4 | SMILES: | OC(=O)C1CC(C)N1C(=O)c1cc(O)nc2ccc(F)cc21 | InChi: | InChI=1S/C15H13FN2O4/c1-7-4-12(15(21)22)18(7)14(20)10-6-13(19)17-11-3-2-8(16)5-9(10)11/h2-3,5-7,12H,4H2,1H3,(H,17,19)(H,21,22)/t7-,12-/m0/s1 | 定義日: | 2022-06-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | (2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid |
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| QJO | 表記: | 1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline | 組成式: | C9 H10 F2 N4 O4 S | SMILES: | FC1(F)CC(C(=O)O)N(C1)S(=O)(=O)c1cnc(N)nc1 | InChi: | InChI=1S/C9H10F2N4O4S/c10-9(11)1-6(7(16)17)15(4-9)20(18,19)5-2-13-8(12)14-3-5/h2-3,6H,1,4H2,(H,16,17)(H2,12,13,14)/t6-/m0/s1 | 定義日: | 2022-06-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | 1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline |
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| QJU | 表記: | 7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole | 組成式: | C19 H19 F N6 O | SMILES: | Cc1nc(CC2CN(CCC2)c2ncnc3[NH]c4cc(F)ccc4c32)on1 | InChi: | InChI=1S/C19H19FN6O/c1-11-23-16(27-25-11)7-12-3-2-6-26(9-12)19-17-14-5-4-13(20)8-15(14)24-18(17)21-10-22-19/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,21,22,24)/t12-/m1/s1 | 定義日: | 2022-06-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | 7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole |
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| QK6 | 表記: | [(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid | 組成式: | C16 H15 F N4 O3 | SMILES: | O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12 | InChi: | InChI=1S/C16H15FN4O3/c17-9-1-2-11-12(5-9)20-15-14(11)16(19-8-18-15)21-3-4-24-10(7-21)6-13(22)23/h1-2,5,8,10H,3-4,6-7H2,(H,22,23)(H,18,19,20)/t10-/m1/s1 | 定義日: | 2022-06-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | [(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid |
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| QKC | 表記: | 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole | 組成式: | C16 H17 F N4 O2 S | SMILES: | CS(=O)(=O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12 | InChi: | InChI=1S/C16H17FN4O2S/c1-24(22,23)11-3-2-6-21(8-11)16-14-12-5-4-10(17)7-13(12)20-15(14)18-9-19-16/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,18,19,20)/t11-/m1/s1 | 定義日: | 2022-06-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole |
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| QKL | 表記: | (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid | 組成式: | C21 H21 N3 O4 | SMILES: | O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O | InChi: | InChI=1S/C21H21N3O4/c25-19(12-5-7-14(8-6-12)22-21(28)23-15-9-10-15)24-18-16-4-2-1-3-13(16)11-17(18)20(26)27/h1-8,15,17-18H,9-11H2,(H,24,25)(H,26,27)(H2,22,23,28)/t17-,18-/m0/s1 | 定義日: | 2022-06-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
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| QKX | 表記: | (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid | 組成式: | C21 H21 N3 O4 | SMILES: | O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O | InChi: | InChI=1S/C21H21N3O4/c25-19(12-5-7-14(8-6-12)22-21(28)23-15-9-10-15)24-18-16-4-2-1-3-13(16)11-17(18)20(26)27/h1-8,15,17-18H,9-11H2,(H,24,25)(H,26,27)(H2,22,23,28)/t17-,18+/m0/s1 | 定義日: | 2022-06-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
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| QL6 | 表記: | 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carboxylic acid | 組成式: | C21 H20 N4 O4 | SMILES: | O=C(NC1CC1)Nc1ccc(cc1)C(=O)NCc1c2ccccc2[NH]c1C(=O)O | InChi: | InChI=1S/C21H20N4O4/c26-19(12-5-7-13(8-6-12)23-21(29)24-14-9-10-14)22-11-16-15-3-1-2-4-17(15)25-18(16)20(27)28/h1-8,14,25H,9-11H2,(H,22,26)(H,27,28)(H2,23,24,29) | 定義日: | 2022-06-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carboxylic acid |
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| C7I | 表記: | (3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide | 組成式: | C11 H14 Cl N O3 | SMILES: | Clc1ccc(cc1)C(CCO)CC(=O)NO | InChi: | InChI=1S/C11H14ClNO3/c12-10-3-1-8(2-4-10)9(5-6-14)7-11(15)13-16/h1-4,9,14,16H,5-7H2,(H,13,15)/t9-/m1/s1 | 定義日: | 2021-06-07 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | (3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide |
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| C8I | 表記: | (3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide | 組成式: | C11 H14 Cl N O3 | SMILES: | Clc1ccc(cc1)C(CCO)CC(=O)NO | InChi: | InChI=1S/C11H14ClNO3/c12-10-3-1-8(2-4-10)9(5-6-14)7-11(15)13-16/h1-4,9,14,16H,5-7H2,(H,13,15)/t9-/m0/s1 | 定義日: | 2021-06-07 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | (3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide |
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| G4R | 表記: | N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide | 組成式: | C27 H40 N6 O3 | SMILES: | CC(C)N1CCC(Nc2nc(NC(=O)C=C)nc3cc(OCCCN4CCCC4)c(OC)cc32)CC1 | InChi: | InChI=1S/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34) | 定義日: | 2021-12-16 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide |
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| G5U | 表記: | N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide | 組成式: | C27 H42 N6 O3 | SMILES: | CC(C)N1CCC(Nc2nc(NC(=O)CC)nc3cc(OCCCN4CCCC4)c(OC)cc32)CC1 | InChi: | InChI=1S/C27H42N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h17-20H,5-16H2,1-4H3,(H2,28,29,30,31,34) | 定義日: | 2021-12-16 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide |
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| 5ZH | 表記: | 8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-one | 組成式: | C26 H22 F3 N7 O2 | SMILES: | COc1ccc(cn1)c2ccc3NC(=O)c4nnn(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2 | InChi: | InChI=1S/C26H22F3N7O2/c1-38-22-7-3-16(14-31-22)15-2-5-20-18(12-15)24-23(25(37)32-20)33-34-36(24)17-4-6-21(19(13-17)26(27,28)29)35-10-8-30-9-11-35/h2-7,12-14,30H,8-11H2,1H3,(H,32,37) | 定義日: | 2021-09-03 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | 8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5~{H}-[1,2,3]triazolo[4,5-c]quinolin-4-one |
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| F6I | 表記: | (4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | 組成式: | C18 H15 F3 N6 O3 S | SMILES: | O=C(Nc1nnn[NH]1)C1CN(Cc2ccccc12)S(=O)(=O)c1cc(ccc1)C(F)(F)F | InChi: | InChI=1S/C18H15F3N6O3S/c19-18(20,21)12-5-3-6-13(8-12)31(29,30)27-9-11-4-1-2-7-14(11)15(10-27)16(28)22-17-23-25-26-24-17/h1-8,15H,9-10H2,(H2,22,23,24,25,26,28)/t15-/m1/s1 | 定義日: | 2021-12-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | (4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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| F9H | 表記: | (3S)-3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide | 組成式: | C23 H20 F3 N7 O4 | SMILES: | CC1(C)CN(C(=O)O1)C1(CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21)C(=O)Nc1nnn[NH]1 | InChi: | InChI=1S/C23H20F3N7O4/c1-21(2)11-33(20(36)37-21)22(18(35)27-19-28-30-31-29-19)12-32(16-9-4-3-8-15(16)22)17(34)13-6-5-7-14(10-13)23(24,25)26/h3-10H,11-12H2,1-2H3,(H2,27,28,29,30,31,35)/t22-/m1/s1 | 定義日: | 2021-12-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | (3S)-3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide |
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| FCU | 表記: | (3S)-3-({[(Z)-phenylmethylidene]carbamoyl}amino)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide | 組成式: | C26 H19 F3 N8 O3 | SMILES: | O=C(Nc1nnn[NH]1)C1(NC(=O)N=C/c2ccccc2)CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21 | InChi: | InChI=1S/C26H19F3N8O3/c27-26(28,29)18-10-6-9-17(13-18)21(38)37-15-25(19-11-4-5-12-20(19)37,22(39)31-23-33-35-36-34-23)32-24(40)30-14-16-7-2-1-3-8-16/h1-14H,15H2,(H,32,40)(H2,31,33,34,35,36,39)/b30-14-/t25-/m1/s1 | 定義日: | 2021-12-14 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | (3S)-3-({[(Z)-phenylmethylidene]carbamoyl}amino)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide |
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| 7QC | 表記: | 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile | 組成式: | C20 H20 N4 O2 | SMILES: | COc1cc(CN)cc(OC)c1c2ncn(C)c2c3ccc(cc3)C#N | InChi: | InChI=1S/C20H20N4O2/c1-24-12-23-19(20(24)15-6-4-13(10-21)5-7-15)18-16(25-2)8-14(11-22)9-17(18)26-3/h4-9,12H,11,22H2,1-3H3 | 定義日: | 2021-10-13 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile |
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| GHF | 表記: | N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-[(1S)-1-oxidanylethyl]phenyl]-3-ethanoyl-7-methoxy-indolizine-1-carboxamide | 組成式: | C26 H25 F N4 O4 | SMILES: | COc1ccn2c(cc(C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)[CH](C)O)c2c1)C(C)=O | InChi: | InChI=1S/C26H25FN4O4/c1-14(32)16-8-20(17-12-28-31(13-17)18-4-5-18)25(27)22(9-16)29-26(34)21-11-23(15(2)33)30-7-6-19(35-3)10-24(21)30/h6-14,18,32H,4-5H2,1-3H3,(H,29,34)/t14-/m0/s1 | 定義日: | 2022-05-09 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | ~{N}-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-[(1~{S})-1-oxidanylethyl]phenyl]-3-ethanoyl-7-methoxy-indolizine-1-carboxamide |
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| 6H7 | 表記: | (1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | 組成式: | C15 H21 N3 O5 S | SMILES: | OC(C)C1C(=O)N2C(=C(SC3CC(NC3)C(N)=O)C(C)C12)C(=O)O | InChi: | InChI=1S/C15H21N3O5S/c1-5-10-9(6(2)19)14(21)18(10)11(15(22)23)12(5)24-7-3-8(13(16)20)17-4-7/h5-10,17,19H,3-4H2,1-2H3,(H2,16,20)(H,22,23)/t5-,6-,7+,8+,9-,10-/m1/s1 | 別名: | ertapenem | 定義日: | 2021-08-05 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | (1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid |
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| 943 | 表記: | 2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid | 組成式: | C18 H12 Cl2 N2 O2 | SMILES: | OC(=O)c1ccccc1Nc2c(Cl)cc(cc2Cl)c3ccncc3 | InChi: | InChI=1S/C18H12Cl2N2O2/c19-14-9-12(11-5-7-21-8-6-11)10-15(20)17(14)22-16-4-2-1-3-13(16)18(23)24/h1-10,22H,(H,23,24) | 定義日: | 2022-01-01 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | 2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid |
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| 1RJ | 表記: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide | 組成式: | C18 H18 F N5 O | SMILES: | Fc1cccc(c1)C(CNC)Nc1ncnc2c1cccc2C(N)=O | InChi: | InChI=1S/C18H18FN5O/c1-21-9-15(11-4-2-5-12(19)8-11)24-18-14-7-3-6-13(17(20)25)16(14)22-10-23-18/h2-8,10,15,21H,9H2,1H3,(H2,20,25)(H,22,23,24)/t15-/m1/s1 | 定義日: | 2021-06-24 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide |
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| I0S | 表記: | (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide | 組成式: | C23 H25 N3 O4 S2 | SMILES: | O=C(Nc1nc(cs1)c1ccc(OC)cc1)C1CCCCN1S(=O)(=O)c1ccc(C)cc1 | InChi: | InChI=1S/C23H25N3O4S2/c1-16-6-12-19(13-7-16)32(28,29)26-14-4-3-5-21(26)22(27)25-23-24-20(15-31-23)17-8-10-18(30-2)11-9-17/h6-13,15,21H,3-5,14H2,1-2H3,(H,24,25,27) | 定義日: | 2022-01-04 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide |
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| 1SK | 表記: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide | 組成式: | C21 H19 Cl F3 N5 O | SMILES: | FC(F)(F)c1cc(ccc1Cl)C(Nc1ncnc2c1cccc2C(N)=O)CN1CCC1 | InChi: | InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1 | 定義日: | 2021-06-24 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide |
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