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概要配置情報関連するPDBエントリー

LZ9

概要
表記:{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
組成式:C17 H11 F3 N4 O2
電荷:0
化学式量:360.29 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs10.044-{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits1.5.04-[(2,6-difluorophenyl)carbonylamino]-N-(4-fluorophenyl)-1H-pyrazole-3-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
SMILESACDLabs10.04O=C(Nc1c(nnc1)C(=O)Nc2ccc(F)cc2)c3c(F)cccc3F
SMILES_CANONICALCACTVS3.341Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c3c(F)cccc3F)cc1
SMILESCACTVS3.341Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c3c(F)cccc3F)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc(cc3)F)F
SMILESOpenEye OEToolkits1.5.0c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc(cc3)F)F
InChIInChI1.03InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
InChIKeyInChI1.03BDRDBXXWQDFXEC-UHFFFAOYSA-N

224931

件を2024-09-11に公開中

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