 | | U7I | | 表記: | 2'-deoxy-2'-fluoro-2'-methyluridine | | 組成式: | C10 H13 F N2 O5 | | SMILES: | O=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1(C)F | | InChi: | InChI=1S/C10H13FN2O5/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t5-,7-,8-,10-/m1/s1 | | 別名: | PSI-6206 | | 定義日: | 2023-08-30 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 2'-deoxy-2'-fluoro-2'-methyluridine |
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 | | VFU | | 表記: | 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine | | 組成式: | C16 H15 F3 N4 | | SMILES: | Nc1nc(N)c(C=CC2CC2)c(n1)c3ccc(cc3)C(F)(F)F | | InChi: | InChI=1S/C16H15F3N4/c17-16(18,19)11-6-4-10(5-7-11)13-12(8-3-9-1-2-9)14(20)23-15(21)22-13/h3-9H,1-2H2,(H4,20,21,22,23)/b8-3+ | | 定義日: | 2023-03-06 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine |
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 | | OIZ | | 表記: | (1~{S},2~{R},3~{S},6~{S})-6-chloranylcyclohex-4-ene-1,2,3-triol | | 組成式: | C6 H9 Cl O3 | | SMILES: | O[CH]1C=C[CH](Cl)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H9ClO3/c7-3-1-2-4(8)6(10)5(3)9/h1-6,8-10H/t3-,4-,5+,6+/m0/s1 | | 別名: | L-carbaxylosyl chloride | | 定義日: | 2022-09-08 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | (1~{S},2~{R},3~{S},6~{S})-6-chloranylcyclohex-4-ene-1,2,3-triol |
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 | | VH6 | | 表記: | Plerixafor | | 組成式: | C28 H54 N8 | | SMILES: | C1NCCCNCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCCNC1 | | InChi: | InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | | 別名: | 1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane) | | 定義日: | 2023-09-12 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane) |
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 | | XUC | | 表記: | 2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine | | 組成式: | C21 H26 Cl N3 | | SMILES: | Clc1ccc(C[CH]2CCCN2C3CCN(CC3)c4ccccn4)cc1 | | InChi: | InChI=1S/C21H26ClN3/c22-18-8-6-17(7-9-18)16-20-4-3-13-25(20)19-10-14-24(15-11-19)21-5-1-2-12-23-21/h1-2,5-9,12,19-20H,3-4,10-11,13-16H2/t20-/m1/s1 | | 定義日: | 2023-11-13 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine |
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 | | XUF | | 表記: | ~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine | | 組成式: | C19 H26 Br N3 O S | | SMILES: | COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3 | | InChi: | InChI=1S/C19H26BrN3OS/c1-24-14-13-22(10-6-16-2-4-17(20)5-3-16)18-7-11-23(12-8-18)19-21-9-15-25-19/h2-5,9,15,18H,6-8,10-14H2,1H3 | | 定義日: | 2023-11-13 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | ~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine |
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 | | ZF9 | | 表記: | adenosine 5'-hexaphosphate | | 組成式: | C10 H19 N5 O22 P6 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C10H19N5O22P6/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(32-10)1-31-39(21,22)34-41(25,26)36-43(29,30)37-42(27,28)35-40(23,24)33-38(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | | 定義日: | 2023-03-09 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 5'-O-[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine |
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 | | V7R | | 表記: | 4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide | | 組成式: | C12 H18 N2 O3 S | | SMILES: | Nc1ccc(cc1)[S](=O)(=O)N[CH]2CC[CH](O)CC2 | | InChi: | InChI=1S/C12H18N2O3S/c13-9-1-7-12(8-2-9)18(16,17)14-10-3-5-11(15)6-4-10/h1-2,7-8,10-11,14-15H,3-6,13H2/t10-,11- | | 定義日: | 2023-02-24 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide |
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 | | MIQ | | 表記: | 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione | | 組成式: | C17 H17 N3 O5 | | SMILES: | O=C1NC(=O)CCC1N1C(=O)c2cc(ccc2C1=O)N1CCOCC1 | | InChi: | InChI=1S/C17H17N3O5/c21-14-4-3-13(15(22)18-14)20-16(23)11-2-1-10(9-12(11)17(20)24)19-5-7-25-8-6-19/h1-2,9,13H,3-8H2,(H,18,21,22)/t13-/m0/s1 | | 定義日: | 2023-08-15 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione |
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 | | QPI | | 表記: | naphthalene-1,3-diol | | 組成式: | C10 H8 O2 | | SMILES: | Oc1cc(O)c2ccccc2c1 | | InChi: | InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H | | 別名: | 1,3-Dihydroxynaphthalene | | 定義日: | 2023-08-30 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | naphthalene-1,3-diol |
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 | | A1ACI | | 表記: | N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide | | 組成式: | C27 H33 N5 O4 | | SMILES: | CC(C)(C)C(NC(C)=O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n2)c2ccccc12 | | InChi: | InChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1 | | 定義日: | 2024-01-12 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide |
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 | | A1H3G | | 表記: | 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE (protonated at N1) | | 組成式: | C10 H15 N5 O6 P | | SMILES: | Nc1[nH+]cnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 | | InChi: | InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p+1/t5-,6+,7+/m0/s1 | | 定義日: | 2024-02-05 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | [(2~{R},3~{S},5~{R})-5-(6-azanylpurin-1-ium-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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 | | A1D6J | | 表記: | 2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one | | 組成式: | C25 H27 N5 O2 | | SMILES: | C[CH](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5 | | InChi: | InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1 | | 別名: | BRD4 Inhibitor-10 | | 定義日: | 2024-03-01 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one |
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 | | 9YP | | 表記: | {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid | | 組成式: | C12 H21 N5 O9 P2 | | SMILES: | O=P(O)(O)CCOCC(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O | | InChi: | InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1 | | 定義日: | 2017-06-27 | | 最終更新日: | 2024-03-02 | | 公開日: | 2017-08-30 | | 識別子（ID）: | {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid |
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 | | XG7 | | 表記: | 3-azanyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide | | 組成式: | C18 H18 N4 O2 | | SMILES: | CN1N(C(=O)C(=C1C)NC(=O)c2cccc(N)c2)c3ccccc3 | | InChi: | InChI=1S/C18H18N4O2/c1-12-16(20-17(23)13-7-6-8-14(19)11-13)18(24)22(21(12)2)15-9-4-3-5-10-15/h3-11H,19H2,1-2H3,(H,20,23) | | 別名: | 3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide | | 定義日: | 2023-11-01 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | 3-azanyl-~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide |
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 | | X1Q | | 表記: | ~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine | | 組成式: | C19 H21 N5 | | SMILES: | CCNCc1nnnn1C=Cc2cccc(c2C)c3ccccc3 | | InChi: | InChI=1S/C19H21N5/c1-3-20-14-19-21-22-23-24(19)13-12-16-10-7-11-18(15(16)2)17-8-5-4-6-9-17/h4-13,20H,3,14H2,1-2H3/b13-12+ | | 定義日: | 2023-05-30 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | ~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine |
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 | | YWQ | | 表記: | uridine 5'-heptaphosphate | | 組成式: | C9 H19 N2 O27 P7 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O | | InChi: | InChI=1S/C9H19N2O27P7/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(32-8)3-31-40(19,20)34-42(23,24)36-44(27,28)38-45(29,30)37-43(25,26)35-41(21,22)33-39(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,10,12,15)(H2,16,17,18)/t4-,6+,7+,8-/m0/s1 | | 定義日: | 2023-03-02 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | 1-{5-O-[(R)-hydroxy{[(R)-hydroxy{[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]-beta-L-lyxofuranosyl}pyrimidine-2,4(1H,3H)-dione |
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 | | XJR | | 表記: | N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide | | 組成式: | C20 H21 N3 O4 | | SMILES: | COc1ccc(OCC(=O)NC2=C(C)N(C)N(C2=O)c3ccccc3)cc1 | | InChi: | InChI=1S/C20H21N3O4/c1-14-19(20(25)23(22(14)2)15-7-5-4-6-8-15)21-18(24)13-27-17-11-9-16(26-3)10-12-17/h4-12H,13H2,1-3H3,(H,21,24) | | 別名: | N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(4-methoxyphenoxy)ethanamide | | 定義日: | 2023-11-03 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | ~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(4-methoxyphenoxy)ethanamide |
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 | | VCI | | 表記: | ~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide | | 組成式: | C16 H17 N5 O2 S | | SMILES: | C[S](=O)(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3 | | InChi: | InChI=1S/C16H17N5O2S/c1-24(22,23)21-12-7-5-11(6-8-12)14-13(9-4-10-2-3-10)15(17)20-16(18)19-14/h5-8,10,21H,2-3H2,1H3,(H4,17,18,19,20) | | 定義日: | 2023-03-01 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | ~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide |
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 | | YIJ | | 表記: | (1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate | | 組成式: | C31 H39 N O6 | | SMILES: | CC(OC(=O)c1ccccc1)C1=CCC23OCCN(C)CC13CC(O)C13OC4(O)CC(CC=C12)C3(C)CC4 | | InChi: | InChI=1S/C31H39NO6/c1-20(37-26(34)21-7-5-4-6-8-21)23-11-12-30-24-10-9-22-17-29(35)14-13-27(22,2)31(24,38-29)25(33)18-28(23,30)19-32(3)15-16-36-30/h4-8,10-11,20,22,25,33,35H,9,12-19H2,1-3H3/t20-,22-,25-,27+,28+,29-,30+,31+/m1/s1 | | 定義日: | 2023-06-19 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | (1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate |
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 | | VDT | | 表記: | 5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine | | 組成式: | C16 H16 N4 O | | SMILES: | COc1ccccc1c2nc(N)nc(N)c2C#CC3CC3 | | InChi: | InChI=1S/C16H16N4O/c1-21-13-5-3-2-4-11(13)14-12(9-8-10-6-7-10)15(17)20-16(18)19-14/h2-5,10H,6-7H2,1H3,(H4,17,18,19,20) | | 定義日: | 2023-03-01 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | 5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine |
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 | | VTX | | 表記: | Vortioxetine | | 組成式: | C18 H22 N2 S | | SMILES: | Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1 | | InChi: | InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 | | 別名: | 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine | | 定義日: | 2022-07-27 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine |
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 | | YMC | | 表記: | 4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol | | 組成式: | C19 H14 N2 O3 | | SMILES: | Oc1cccc(c1)c2ccc(Nc3cccc4onc(O)c34)cc2 | | InChi: | InChI=1S/C19H14N2O3/c22-15-4-1-3-13(11-15)12-7-9-14(10-8-12)20-16-5-2-6-17-18(16)19(23)21-24-17/h1-11,20,22H,(H,21,23) | | 別名: | 4-[(3'-hydroxy[1,1'-biphenyl]-4-yl)amino]-1,2-benzoxazol-3-ol | | 定義日: | 2023-12-05 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | 4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol |
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 | | Y53 | | 表記: | 5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol | | 組成式: | C22 H27 N5 O2 | | SMILES: | CC1(C)CC(CC(C)(C)N1)Oc2ccc(nn2)c3ccc(cc3O)c4c[nH]nc4 | | InChi: | InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24) | | 定義日: | 2023-11-21 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | 5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol |
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 | | WSI | | 表記: | 2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid | | 組成式: | C20 H15 Cl N2 O5 S | | SMILES: | OC(=O)c1ccccc1N[S](=O)(=O)c2cccc(c2)C(=O)Nc3ccc(Cl)cc3 | | InChi: | InChI=1S/C20H15ClN2O5S/c21-14-8-10-15(11-9-14)22-19(24)13-4-3-5-16(12-13)29(27,28)23-18-7-2-1-6-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26) | | 定義日: | 2023-05-17 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | 2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid |
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