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概要配置情報関連するPDBエントリー

4OD

概要
表記:N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
組成式:C14 H9 Br F4 N2 O
電荷:0
化学式量:377.132 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'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
OpenEye OEToolkits1.9.2N'-(3-bromophenyl)-4-fluoranyl-N-oxidanyl-3-(trifluoromethyl)benzenecarboximidamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(c1c(ccc(c1)/C(NO)=N\c2cc(Br)ccc2)F)(F)F
InChIInChI1.03InChI=1S/C14H9BrF4N2O/c15-9-2-1-3-10(7-9)20-13(21-22)8-4-5-12(16)11(6-8)14(17,18)19/h1-7,22H,(H,20,21)
InChIKeyInChI1.03HYMULNGSTZFRLI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385ONC(=Nc1cccc(Br)c1)c2ccc(F)c(c2)C(F)(F)F
SMILESCACTVS3.385ONC(=Nc1cccc(Br)c1)c2ccc(F)c(c2)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(cc(c1)Br)/N=C(\c2ccc(c(c2)C(F)(F)F)F)/NO
SMILESOpenEye OEToolkits1.9.2c1cc(cc(c1)Br)N=C(c2ccc(c(c2)C(F)(F)F)F)NO

221051

件を2024-06-12に公開中

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