| 9GH | 表記: | 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid | 組成式: | C16 H16 I N3 O3 S | SMILES: | CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3 | InChi: | InChI=1S/C16H16IN3O3S/c1-3-19(4-2)16-18-11-9(15(22)23)13(21)10(17)12(14(11)24-16)20-7-5-6-8-20/h5-8,21H,3-4H2,1-2H3,(H,22,23) | 定義日: | 2017-05-18 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid |
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| 9GK | 表記: | 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid | 組成式: | C19 H16 I N O4 | SMILES: | OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I)c1O | InChi: | InChI=1S/C19H16INO4/c20-16-17(21-9-4-5-10-21)15(12-14(18(16)22)19(23)24)25-11-8-13-6-2-1-3-7-13/h1-7,9-10,12,22H,8,11H2,(H,23,24) | 定義日: | 2017-05-18 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid |
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| 9GN | 表記: | 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid | 組成式: | C14 H14 I N O3 S | SMILES: | CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2 | InChi: | InChI=1S/C14H14INO3S/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h3-6,8,17H,2,7H2,1H3,(H,18,19) | 定義日: | 2017-05-18 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid |
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| 9GQ | 表記: | 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid | 組成式: | C15 H16 I N O4 | SMILES: | CCCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2 | InChi: | InChI=1S/C15H16INO4/c1-2-3-8-21-11-9-10(15(19)20)14(18)12(16)13(11)17-6-4-5-7-17/h4-7,9,18H,2-3,8H2,1H3,(H,19,20) | 定義日: | 2017-05-18 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid |
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| 9GT | 表記: | 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid | 組成式: | C14 H12 I N O4 | SMILES: | OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O | InChi: | InChI=1S/C14H12INO4/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h2-6,8,17H,1,7H2,(H,18,19) | 定義日: | 2017-05-18 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid |
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| 9GW | 表記: | 3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid | 組成式: | C14 H14 I N O4 | SMILES: | CCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2 | InChi: | InChI=1S/C14H14INO4/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h3-6,8,17H,2,7H2,1H3,(H,18,19) | 定義日: | 2017-05-18 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid |
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| 9GZ | 表記: | 5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid | 組成式: | C17 H11 F I N O3 | SMILES: | OC(=O)c1cc(c2ccc(F)cc2)c(n3cccc3)c(I)c1O | InChi: | InChI=1S/C17H11FINO3/c18-11-5-3-10(4-6-11)12-9-13(17(22)23)16(21)14(19)15(12)20-7-1-2-8-20/h1-9,21H,(H,22,23) | 定義日: | 2017-05-18 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid |
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| 9H2 | 表記: | 6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol | 組成式: | C11 H9 I2 N O2 | SMILES: | OCc1cc(I)c(n2cccc2)c(I)c1O | InChi: | InChI=1S/C11H9I2NO2/c12-8-5-7(6-15)11(16)9(13)10(8)14-3-1-2-4-14/h1-5,15-16H,6H2 | 定義日: | 2017-05-18 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol |
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| 9H5 | 表記: | [3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone | 組成式: | C16 H17 I2 N3 O2 | SMILES: | CN1CCN(CC1)C(=O)c2cc(I)c(n3cccc3)c(I)c2O | InChi: | InChI=1S/C16H17I2N3O2/c1-19-6-8-21(9-7-19)16(23)11-10-12(17)14(13(18)15(11)22)20-4-2-3-5-20/h2-5,10,22H,6-9H2,1H3 | 定義日: | 2017-05-18 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | [3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone |
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| 9K4 | 表記: | 2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide | 組成式: | C32 H52 F3 N5 O9 | SMILES: | C(Cc1c(cc(c(F)c1)F)F)(N)CC(=O)N2CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(C)=O)CC2 | InChi: | InChI=1S/C32H52F3N5O9/c1-25(41)37-2-8-44-10-12-46-14-16-48-18-19-49-17-15-47-13-11-45-9-3-38-31(42)24-39-4-6-40(7-5-39)32(43)22-27(36)20-26-21-29(34)30(35)23-28(26)33/h21,23,27H,2-20,22,24,36H2,1H3,(H,37,41)(H,38,42)/t27-/m1/s1 | 定義日: | 2017-05-17 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide |
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| 9QV | 表記: | uridine 2',5'-bis(dihydrogen phosphate) | 組成式: | C9 H14 N2 O12 P2 | SMILES: | O(P(O)(=O)O)CC1C(C(C(O1)N2C=CC(=O)NC2=O)OP(O)(O)=O)O | InChi: | InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(14)10-5)8-7(23-25(18,19)20)6(13)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H,10,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1 | 定義日: | 2017-05-31 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | uridine 2',5'-bis(dihydrogen phosphate) |
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| 8FY | 表記: | N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine | 組成式: | C21 H18 N8 | SMILES: | c2(c1c(cnc1nc(NC)n2)c4ccc3ncccc3c4)NCc5ncccn5 | InChi: | InChI=1S/C21H18N8/c1-22-21-28-19-18(20(29-21)27-12-17-24-8-3-9-25-17)15(11-26-19)13-5-6-16-14(10-13)4-2-7-23-16/h2-11H,12H2,1H3,(H3,22,26,27,28,29) | 定義日: | 2017-02-03 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine |
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| AV5 | 表記: | 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid | 組成式: | C20 H14 Cl N3 O3 | SMILES: | CC1=Nc2c(nc3ccccc3c2C(=O)N1CC(O)=O)c4ccc(Cl)cc4 | InChi: | InChI=1S/C20H14ClN3O3/c1-11-22-19-17(20(27)24(11)10-16(25)26)14-4-2-3-5-15(14)23-18(19)12-6-8-13(21)9-7-12/h2-9H,10H2,1H3,(H,25,26) | 定義日: | 2017-08-23 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid |
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| AW8 | 表記: | 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid | 組成式: | C20 H15 Cl F N3 O3 | SMILES: | CC1=Nc2c(nc3ccc(F)cc3c2[CH](O)N1CC(O)=O)c4ccc(Cl)cc4 | InChi: | InChI=1S/C20H15ClFN3O3/c1-10-23-19-17(20(28)25(10)9-16(26)27)14-8-13(22)6-7-15(14)24-18(19)11-2-4-12(21)5-3-11/h2-8,20,28H,9H2,1H3,(H,26,27)/t20-/m1/s1 | 定義日: | 2017-08-24 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid |
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| B6J | 表記: | 3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol | 組成式: | C18 H14 N6 O2 | SMILES: | c1c(cccc1c4c(c2cccc(O)c2)nc3c(c(nc(n3)N)N)n4)O | InChi: | InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24) | 定義日: | 2017-08-02 | 最終更新日: | 2018-05-04 | 公開日: | 2018-05-09 | 識別子(ID): | 3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol |
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| E1M | 表記: | (2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid | 組成式: | C23 H20 Cl2 N2 O3 | SMILES: | c4(C(C)Oc1cc2c(cc1)ncc(c2C3CC3)[C@H]=CC(O)=O)c(c(ccc4Cl)N)Cl | InChi: | InChI=1S/C23H20Cl2N2O3/c1-12(21-17(24)6-7-18(26)23(21)25)30-15-5-8-19-16(10-15)22(13-2-3-13)14(11-27-19)4-9-20(28)29/h4-13H,2-3,26H2,1H3,(H,28,29)/b9-4+/t12-/m0/s1 | 定義日: | 2017-11-27 | 最終更新日: | 2018-04-27 | 公開日: | 2018-05-02 | 識別子(ID): | (2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid |
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| K29 | 表記: | (3~{R})-8-cyclopropyl-5-oxidanylidene-7-(quinolin-3-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid | 組成式: | C21 H18 N2 O3 S | SMILES: | OC(=O)[CH]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cnc5ccccc5c4 | InChi: | InChI=1S/C21H18N2O3S/c24-18-9-15(8-12-7-14-3-1-2-4-16(14)22-10-12)19(13-5-6-13)20-23(18)17(11-27-20)21(25)26/h1-4,7,9-10,13,17H,5-6,8,11H2,(H,25,26)/t17-/m0/s1 | 定義日: | 2017-10-31 | 最終更新日: | 2018-04-27 | 公開日: | 2018-05-02 | 識別子(ID): | (3~{R})-8-cyclopropyl-5-oxidanylidene-7-(quinolin-3-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid |
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| FQD | 表記: | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one | 組成式: | C12 H7 F N2 O S | SMILES: | c2(c1ccc(F)cc1)csc3c2C(=O)NC=N3 | InChi: | InChI=1S/C12H7FN2OS/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16) | 定義日: | 2018-04-13 | 最終更新日: | 2018-04-27 | 公開日: | 2018-05-02 | 識別子(ID): | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one |
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| FQG | 表記: | 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide | 組成式: | C26 H23 Cl2 N5 O3 | SMILES: | C(c3nn(c(NC(c1c(Cl)cc(Cl)c(c1)c2ncccc2)=O)c3)c4ccccc4)(=O)NCC(O)(C)C | InChi: | InChI=1S/C26H23Cl2N5O3/c1-26(2,36)15-30-25(35)22-14-23(33(32-22)16-8-4-3-5-9-16)31-24(34)18-12-17(19(27)13-20(18)28)21-10-6-7-11-29-21/h3-14,36H,15H2,1-2H3,(H,30,35)(H,31,34) | 定義日: | 2018-04-13 | 最終更新日: | 2018-04-27 | 公開日: | 2018-05-02 | 識別子(ID): | 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide |
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| FQJ | 表記: | 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide | 組成式: | C17 H13 Cl2 N3 O | SMILES: | n1n(c(cc1C)NC(c2ccc(cc2Cl)Cl)=O)c3ccccc3 | InChi: | InChI=1S/C17H13Cl2N3O/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)20-17(23)14-8-7-12(18)10-15(14)19/h2-10H,1H3,(H,20,23) | 定義日: | 2018-04-13 | 最終更新日: | 2018-04-27 | 公開日: | 2018-05-02 | 識別子(ID): | 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide |
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| FQM | 表記: | 5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide | 組成式: | C22 H17 Cl N6 O2 | SMILES: | c1ccc(cc1)n2c(cc(C(=O)N)n2)NC(c3cc(ccc3Cl)c4cccc(n4)N)=O | InChi: | InChI=1S/C22H17ClN6O2/c23-16-10-9-13(17-7-4-8-19(24)26-17)11-15(16)22(31)27-20-12-18(21(25)30)28-29(20)14-5-2-1-3-6-14/h1-12H,(H2,24,26)(H2,25,30)(H,27,31) | 定義日: | 2018-04-13 | 最終更新日: | 2018-04-27 | 公開日: | 2018-05-02 | 識別子(ID): | 5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide |
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| CVE | 表記: | (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid | 組成式: | C27 H27 N7 O7 | SMILES: | C[CH](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[CH](CO)CC(O)=O | InChi: | InChI=1S/C27H27N7O7/c1-15(24(38)30-18(14-35)11-23(36)37)34-26(40)21(13-33(2)27(34)41)32-25(39)16-7-9-17(10-8-16)29-22-12-28-19-5-3-4-6-20(19)31-22/h3-10,12-13,15,18,35H,11,14H2,1-2H3,(H,29,31)(H,30,38)(H,32,39)(H,36,37)/t15-,18+/m1/s1 | 定義日: | 2017-12-07 | 最終更新日: | 2018-04-27 | 公開日: | 2018-05-02 | 識別子(ID): | (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid |
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| 6XQ | 表記: | (3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid | 組成式: | C38 H45 N3 O5 | SMILES: | COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(c1)N3CCC(CC3)c4oc5cc(ccc5c4)[CH](CC(O)=O)C6CC6 | InChi: | InChI=1S/C38H45N3O5/c1-24-7-6-8-35(39-24)41(23-38(2,3)4)37(44)30-14-13-29(45-5)21-32(30)40-17-15-26(16-18-40)33-20-28-12-11-27(19-34(28)46-33)31(22-36(42)43)25-9-10-25/h6-8,11-14,19-21,25-26,31H,9-10,15-18,22-23H2,1-5H3,(H,42,43)/t31-/m0/s1 | 定義日: | 2016-07-18 | 最終更新日: | 2018-04-27 | 公開日: | 2018-05-02 | 識別子(ID): | (3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid |
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| KU7 | 表記: | 2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide | 組成式: | C25 H25 F N4 O6 | SMILES: | C=2(NC(C(=C(C(=O)NCCOc1ccccc1)N=2)O)=O)C3CCCN3C(COc4c(cccc4)F)=O | InChi: | InChI=1S/C25H25FN4O6/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1 | 定義日: | 2017-06-27 | 最終更新日: | 2018-04-27 | 公開日: | 2018-05-02 | 識別子(ID): | 2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide |
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| DZ0 | 表記: | (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one | 組成式: | C23 H25 N O2 | SMILES: | COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)c1 | InChi: | InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+ | 定義日: | 2017-02-28 | 最終更新日: | 2018-04-27 | 公開日: | 2018-05-02 | 識別子(ID): | (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one |
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