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M76

概要
表記:N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
組成式:C17 H13 F N2 O4
電荷:0
化学式量:328.295 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
OpenEye OEToolkits1.7.6N-[(4-fluorophenyl)methyl]-2,3-bis(oxidanyl)-1-oxidanylidene-isoquinoline-4-carboxamide

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1ccc(cc1)CNC(=O)C2=C(O)N(O)C(=O)c3ccccc23
InChIInChI1.03InChI=1S/C17H13FN2O4/c18-11-7-5-10(6-8-11)9-19-15(21)14-12-3-1-2-4-13(12)16(22)20(24)17(14)23/h1-8,23-24H,9H2,(H,19,21)
InChIKeyInChI1.03KKAHXTQWSHRJRB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)O
SMILESCACTVS3.370ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)O
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F

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件を2024-07-10に公開中

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