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概要配置情報関連するPDBエントリー

540

概要
表記:8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]quinoxaline
組成式:C19 H17 F N4 O
電荷:0
化学式量:336.363 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.018-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]quinoxaline
OpenEye OEToolkits1.7.28-fluoranyl-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)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
SMILESACDLabs12.01Fc4cc3c(nc(c2c(nc(c1ccncc1C)n23)C)C)c(OC)c4
InChIInChI1.03InChI=1S/C19H17FN4O/c1-10-9-21-6-5-14(10)19-23-12(3)18-11(2)22-17-15(24(18)19)7-13(20)8-16(17)25-4/h5-9H,1-4H3
InChIKeyInChI1.03JGRMMBRYUDVUAI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1cc(F)cc2n3c(nc(C)c3c(C)nc12)c4ccncc4C
SMILESCACTVS3.370COc1cc(F)cc2n3c(nc(C)c3c(C)nc12)c4ccncc4C
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)OC)F)C
SMILESOpenEye OEToolkits1.7.2Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)OC)F)C

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件を2024-07-17に公開中

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