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概要配置情報関連するPDBエントリー

94F

概要
表記:1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
組成式:C22 H19 Cl F4 N4 O
電荷:0
化学式量:466.859 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.61-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3
InChIKeyInChI1.03IIOXYCBQJCNGFW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
SMILESCACTVS3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)F)Cl
SMILESOpenEye OEToolkits2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)F)Cl

222624

件を2024-07-17に公開中

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