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概要配置情報関連するPDBエントリー

KER

概要
表記:3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
組成式:C20 H11 F5 N4 O2
電荷:0
化学式量:434.319 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.013-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits2.0.73-[2-[2,5-bis(fluoranyl)phenyl]pyrazol-3-yl]-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-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
SMILESACDLabs12.01FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc(F)ccc1F
InChIInChI1.03InChI=1S/C20H11F5N4O2/c21-12-4-5-15(22)17(10-12)29-16(6-8-26-29)19-18(30)7-9-28(27-19)13-2-1-3-14(11-13)31-20(23,24)25/h1-11H
InChIKeyInChI1.03SXGHQUMVHHJJIH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(F)c(c1)n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4
SMILESCACTVS3.385Fc1ccc(F)c(c1)n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)OC(F)(F)F)N2C=CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)OC(F)(F)F)N2C=CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F

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件を2024-07-10に公開中

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