| Q4E | 表記: | 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one | 組成式: | C16 H16 Cl N3 O S | SMILES: | CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1 | InChi: | InChI=1S/C16H16ClN3OS/c1-16(2,3)15-19-11(8-22-15)7-20-9-18-13-5-4-10(17)6-12(13)14(20)21/h4-6,8-9H,7H2,1-3H3 | 定義日: | 2020-05-07 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one |
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| LN4 | 表記: | 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea | 組成式: | C25 H21 F4 N7 O3 S | SMILES: | CN(c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3 | InChi: | InChI=1S/C25H21F4N7O3S/c1-36(22-11-12-31-23(35-22)32-17-3-2-4-19(14-17)40(30,38)39)18-8-6-16(7-9-18)33-24(37)34-21-13-15(25(27,28)29)5-10-20(21)26/h2-14H,1H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37) | 定義日: | 2019-03-05 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea |
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| Q4T | 表記: | 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid | 組成式: | C26 H22 Cl F3 N2 O4 | SMILES: | OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[CH]4CCCNC4)c(Cl)cc3F | InChi: | InChI=1S/C26H22ClF3N2O4/c27-20-12-21(29)19(11-23(20)36-16-3-2-8-31-13-16)17-4-1-5-18(25(17)30)26(35)32-22-7-6-15(28)9-14(22)10-24(33)34/h1,4-7,9,11-12,16,31H,2-3,8,10,13H2,(H,32,35)(H,33,34)/t16-/m1/s1 | 定義日: | 2020-05-11 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid |
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| Q4W | 表記: | 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one | 組成式: | C15 H16 Cl N3 O S | SMILES: | CC(C)[CH]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2=O | InChi: | InChI=1S/C15H16ClN3OS/c1-9(2)14-18-11(7-21-14)6-19-8-17-13-4-3-10(16)5-12(13)15(19)20/h3-5,7-9,14,18H,6H2,1-2H3/t14-/m0/s1 | 定義日: | 2020-05-12 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one |
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| Q6H | 表記: | 5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide | 組成式: | C18 H17 F N2 O3 Se | SMILES: | Fc1ccc([SeH])c(c1)C(=O)Nc2cccc(c2)C(=O)N3CCOCC3 | InChi: | InChI=1S/C18H17FN2O3Se/c19-13-4-5-16(25)15(11-13)17(22)20-14-3-1-2-12(10-14)18(23)21-6-8-24-9-7-21/h1-5,10-11,25H,6-9H2,(H,20,22) | 定義日: | 2020-05-22 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide |
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| Q7N | 表記: | ~{N}-[(3-methoxyphenyl)methyl]-2-selanyl-benzamide | 組成式: | C15 H15 N O2 Se | SMILES: | COc1cccc(CNC(=O)c2ccccc2[SeH])c1 | InChi: | InChI=1S/C15H15NO2Se/c1-18-12-6-4-5-11(9-12)10-16-15(17)13-7-2-3-8-14(13)19/h2-9,19H,10H2,1H3,(H,16,17) | 定義日: | 2020-05-26 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | ~{N}-[(3-methoxyphenyl)methyl]-2-selanyl-benzamide |
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| Q7T | 表記: | ~{N}-(phenylmethyl)-2-selanyl-benzamide | 組成式: | C14 H13 N O Se | SMILES: | [SeH]c1ccccc1C(=O)NCc2ccccc2 | InChi: | InChI=1S/C14H13NOSe/c16-14(12-8-4-5-9-13(12)17)15-10-11-6-2-1-3-7-11/h1-9,17H,10H2,(H,15,16) | 定義日: | 2020-05-26 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | ~{N}-(phenylmethyl)-2-selanyl-benzamide |
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| Q7W | 表記: | ~{N}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide | 組成式: | C14 H12 Cl N O Se | SMILES: | Clc1cccc(CNC(=O)c2ccccc2[SeH])c1 | InChi: | InChI=1S/C14H12ClNOSe/c15-11-5-3-4-10(8-11)9-16-14(17)12-6-1-2-7-13(12)18/h1-8,18H,9H2,(H,16,17) | 定義日: | 2020-05-26 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | ~{N}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide |
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| Q85 | 表記: | ~{N}-[(4-methoxyphenyl)methyl]-2-selanyl-benzamide | 組成式: | C15 H15 N O2 Se | SMILES: | COc1ccc(CNC(=O)c2ccccc2[SeH])cc1 | InChi: | InChI=1S/C15H15NO2Se/c1-18-12-8-6-11(7-9-12)10-16-15(17)13-4-2-3-5-14(13)19/h2-9,19H,10H2,1H3,(H,16,17) | 定義日: | 2020-05-26 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | ~{N}-[(4-methoxyphenyl)methyl]-2-selanyl-benzamide |
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| Q8E | 表記: | ~{N}-[(6-methoxypyridin-3-yl)methyl]-2-selanyl-benzamide | 組成式: | C14 H14 N2 O2 Se | SMILES: | COc1ccc(CNC(=O)c2ccccc2[SeH])cn1 | InChi: | InChI=1S/C14H14N2O2Se/c1-18-13-7-6-10(8-15-13)9-16-14(17)11-4-2-3-5-12(11)19/h2-8,19H,9H2,1H3,(H,16,17) | 定義日: | 2020-05-26 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | ~{N}-[(6-methoxypyridin-3-yl)methyl]-2-selanyl-benzamide |
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| SNZ | 表記: | N-(3,4-dihydroxyphenyl)-N'-[2-(3,4-dihydroxyphenyl)ethyl]urea | 組成式: | C15 H16 N2 O5 | SMILES: | N(c1cc(c(O)cc1)O)C(=O)NCCc2ccc(c(c2)O)O | InChi: | InChI=1S/C15H16N2O5/c18-11-3-1-9(7-13(11)20)5-6-16-15(22)17-10-2-4-12(19)14(21)8-10/h1-4,7-8,18-21H,5-6H2,(H2,16,17,22) | 定義日: | 2019-09-19 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | N-(3,4-dihydroxyphenyl)-N'-[2-(3,4-dihydroxyphenyl)ethyl]urea |
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| Q8H | 表記: | ~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide | 組成式: | C13 H12 N2 O Se | SMILES: | [SeH]c1ccccc1C(=O)NCc2cccnc2 | InChi: | InChI=1S/C13H12N2OSe/c16-13(11-5-1-2-6-12(11)17)15-9-10-4-3-7-14-8-10/h1-8,17H,9H2,(H,15,16) | 定義日: | 2020-05-26 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | ~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide |
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| DY9 | 表記: | Fluostatin C | 組成式: | C18 H12 O6 | SMILES: | C[C]12O[CH]1[CH](O)c3c(cc(O)c4c5c(O)cccc5C(=O)c34)C2=O | InChi: | InChI=1S/C18H12O6/c1-18-16(23)7-5-9(20)12-10-6(3-2-4-8(10)19)14(21)13(12)11(7)15(22)17(18)24-18/h2-5,15,17,19-20,22H,1H3/t15-,17+,18-/m1/s1 | 定義日: | 2019-09-18 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 |
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| FJO | 表記: | propane-1,1,1,3-tetrol | 組成式: | C3 H8 O4 | SMILES: | OCCC(O)(O)O | InChi: | InChI=1S/C3H8O4/c4-2-1-3(5,6)7/h4-7H,1-2H2 | 定義日: | 2020-05-22 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | propane-1,1,1,3-tetrol |
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| GKF | 表記: | 3-iodanyl-1~{H}-indazole-7-carbaldehyde | 組成式: | C8 H5 I N2 O | SMILES: | Ic1n[nH]c2c(C=O)cccc12 | InChi: | InChI=1S/C8H5IN2O/c9-8-6-3-1-2-5(4-12)7(6)10-11-8/h1-4H,(H,10,11) | 定義日: | 2020-09-03 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 3-iodanyl-1~{H}-indazole-7-carbaldehyde |
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| 106 | 表記: | 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide | 組成式: | C14 H11 Br N4 O3 S | SMILES: | N1C(/C(c2cc(ccc12)Br)=NNc3ccc(cc3)S(=O)(=O)N)=O | InChi: | InChI=1S/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,18H,(H2,16,21,22)(H,17,19,20) | 定義日: | 2000-10-03 | 最終更新日: | 2020-09-09 | 識別子(ID): | 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide |
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| TZS | 表記: | N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide | 組成式: | C16 H25 N5 O4 S | SMILES: | c21c(ncnc1CC(OC)=C(C2)OC)N3CCC(CC3)CNS(=O)(N)=O | InChi: | InChI=1S/C16H25N5O4S/c1-24-14-7-12-13(8-15(14)25-2)18-10-19-16(12)21-5-3-11(4-6-21)9-20-26(17,22)23/h10-11,20H,3-9H2,1-2H3,(H2,17,22,23) | 定義日: | 2020-04-03 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide |
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| TZV | 表記: | N-{4-[(7-methoxyquinolin-4-yl)oxy]phenyl}sulfuric diamide | 組成式: | C16 H15 N3 O4 S | SMILES: | c1cc(NS(=O)(=O)N)ccc1Oc3c2ccc(OC)cc2ncc3 | InChi: | InChI=1S/C16H15N3O4S/c1-22-13-6-7-14-15(10-13)18-9-8-16(14)23-12-4-2-11(3-5-12)19-24(17,20)21/h2-10,19H,1H3,(H2,17,20,21) | 定義日: | 2020-04-03 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | N-{4-[(7-methoxyquinolin-4-yl)oxy]phenyl}sulfuric diamide |
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| U23 | 表記: | URIDINE-5'-MONOPHOSPHATE-2',3'-CYCLIC PHOSPHATE | 組成式: | C9 H12 N2 O11 P2 | SMILES: | N1(C(=O)NC(=O)C=C1)C3C2C(OP(O2)(=O)O)C(O3)COP(=O)(O)O | InChi: | InChI=1S/C9H12N2O11P2/c12-5-1-2-11(9(13)10-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H,10,12,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1 | 定義日: | 2020-07-31 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | [(2S,3aR,4R,6R,6aR)-6-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate |
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| QTH | 表記: | 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine | 組成式: | C22 H23 N2 | SMILES: | C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2 | InChi: | InChI=1S/C22H23N2/c1-2-6-20(7-3-1)21-10-8-19(9-11-21)18-23-16-12-22(13-17-23)24-14-4-5-15-24/h1-3,6-13,16-17H,4-5,14-15,18H2/q+1 | 定義日: | 2020-08-06 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridin-1-ium |
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| QTK | 表記: | 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium | 組成式: | C16 H19 N2 | SMILES: | C1CCN(C1)c2cc[n+](Cc3ccccc3)cc2 | InChi: | InChI=1S/C16H19N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-3,6-9,12-13H,4-5,10-11,14H2/q+1 | 定義日: | 2020-08-07 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium |
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| GZ6 | 表記: | Guanidinium | 組成式: | C H6 N3 | SMILES: | C(N)(N)=[NH2+] | InChi: | InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 | 定義日: | 2020-07-29 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | diaminomethaniminium |
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| NKV | 表記: | N-(2-methylpropanoyl)adenosine | 組成式: | C14 H19 N5 O5 | SMILES: | C3(C(C(n2c1c(c(NC(C(C)C)=O)ncn1)nc2)OC3CO)O)O | InChi: | InChI=1S/C14H19N5O5/c1-6(2)13(23)18-11-8-12(16-4-15-11)19(5-17-8)14-10(22)9(21)7(3-20)24-14/h4-7,9-10,14,20-22H,3H2,1-2H3,(H,15,16,18,23)/t7-,9-,10-,14-/m1/s1 | 定義日: | 2019-05-17 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | N-(2-methylpropanoyl)adenosine |
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| UK1 | 表記: | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one | 組成式: | C47 H49 F2 N11 O5 | SMILES: | c1(cc(cc(c1F)C)n7c(c2c(CCN(C2C)C(c5cc3c(ccc(c3)N4CCOC(C4)(C)C)n5C(CCC)C6=NOC(N6)=O)=O)n7)N8C=CN(C8=O)c9c(c%10c(cc9)n(C)nc%10)F)C | InChi: | InChI=1S/C47H49F2N11O5/c1-8-9-37(42-51-45(62)65-53-42)59-34-11-10-30(55-18-19-64-47(5,6)25-55)22-29(34)23-38(59)44(61)56-15-14-33-39(28(56)4)43(60(52-33)31-20-26(2)40(48)27(3)21-31)58-17-16-57(46(58)63)36-13-12-35-32(41(36)49)24-50-54(35)7/h10-13,16-17,20-24,28,37H,8-9,14-15,18-19,25H2,1-7H3,(H,51,53,62)/t28-,37-/m0/s1 | 定義日: | 2020-05-19 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one |
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| UK4 | 表記: | 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid | 組成式: | C31 H30 F N5 O4 | SMILES: | C1OC(C1)Cn6c(CN4CCC(c3cccc(OCc2c(cc(cc2)C#N)F)n3)CC4)nc5c6cc(C(O)=O)cc5 | InChi: | InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 | 定義日: | 2020-05-19 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid |
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