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概要配置情報関連するPDBエントリー

OMN

概要
表記:4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-METHYL-5-TRIFLUOROMETHYL-PYRAZOL
組成式:C12 H6 Br Cl F4 N2 O2
電荷:0
化学式量:401.539 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.045-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
OpenEye OEToolkits1.5.05-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluoro-benzoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Brc1c(nn(c1C(F)(F)F)C)c2cc(C(=O)O)c(Cl)cc2F
SMILES_CANONICALCACTVS3.341Cn1nc(c(Br)c1C(F)(F)F)c2cc(C(O)=O)c(Cl)cc2F
SMILESCACTVS3.341Cn1nc(c(Br)c1C(F)(F)F)c2cc(C(O)=O)c(Cl)cc2F
SMILES_CANONICALOpenEye OEToolkits1.5.0Cn1c(c(c(n1)c2cc(c(cc2F)Cl)C(=O)O)Br)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0Cn1c(c(c(n1)c2cc(c(cc2F)Cl)C(=O)O)Br)C(F)(F)F
InChIInChI1.03InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)
InChIKeyInChI1.03YNMHKERYELPEEF-UHFFFAOYSA-N

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件を2024-07-10に公開中

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