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XA0

概要
表記:4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide
組成式:C14 H9 Cl F3 N3 O3
電荷:0
化学式量:359.688 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide
OpenEye OEToolkits1.7.04-chloro-5-nitro-2-[(3,4,5-trifluorophenyl)methylamino]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
SMILESACDLabs12.01O=[N+]([O-])c1cc(c(cc1Cl)NCc2cc(F)c(F)c(F)c2)C(=O)N
SMILES_CANONICALCACTVS3.370NC(=O)c1cc(c(Cl)cc1NCc2cc(F)c(F)c(F)c2)[N+]([O-])=O
SMILESCACTVS3.370NC(=O)c1cc(c(Cl)cc1NCc2cc(F)c(F)c(F)c2)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.7.0c1c(cc(c(c1F)F)F)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl
SMILESOpenEye OEToolkits1.7.0c1c(cc(c(c1F)F)F)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl
InChIInChI1.03InChI=1S/C14H9ClF3N3O3/c15-8-4-11(7(14(19)22)3-12(8)21(23)24)20-5-6-1-9(16)13(18)10(17)2-6/h1-4,20H,5H2,(H2,19,22)
InChIKeyInChI1.03NORJUSOCNUXTJH-UHFFFAOYSA-N

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件を2024-09-11に公開中

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