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概要配置情報関連するPDBエントリー

MRA

概要
表記:2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE
組成式:C17 H13 F3 N2 O3
電荷:0
化学式量:350.292 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.042-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
OpenEye OEToolkits1.5.02-[(4-ethynyl-2-fluoro-phenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(NOCCO)c1c(c(F)c(F)cc1)Nc2ccc(C#C)cc2F
SMILES_CANONICALCACTVS3.341OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2F)C#C
SMILESCACTVS3.341OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2F)C#C
SMILES_CANONICALOpenEye OEToolkits1.5.0C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO
SMILESOpenEye OEToolkits1.5.0C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO
InChIInChI1.03InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)
InChIKeyInChI1.03AMNKRBRQQAMACZ-UHFFFAOYSA-N

223532

件を2024-08-07に公開中

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