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概要配置情報関連するPDBエントリー

548

概要
表記:6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline
組成式:C19 H14 Cl F3 N4
電荷:0
化学式量:390.789 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.016-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline
OpenEye OEToolkits1.7.26-chloranyl-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline

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(F)(F)c4cc3c(nc(c2c(nc(c1ccncc1C)n23)C)C)c(Cl)c4
InChIInChI1.03InChI=1S/C19H14ClF3N4/c1-9-8-24-5-4-13(9)18-26-11(3)17-10(2)25-16-14(20)6-12(19(21,22)23)7-15(16)27(17)18/h4-8H,1-3H3
InChIKeyInChI1.03SCPJKGGAIWBYON-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1cnccc1c2nc(C)c3n2c4cc(cc(Cl)c4nc3C)C(F)(F)F
SMILESCACTVS3.370Cc1cnccc1c2nc(C)c3n2c4cc(cc(Cl)c4nc3C)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)Cl)C(F)(F)F)C
SMILESOpenEye OEToolkits1.7.2Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)Cl)C(F)(F)F)C

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件を2024-07-17に公開中

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