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概要配置情報関連するPDBエントリー

67A

概要
表記:3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
組成式:C20 H13 F3 N4 O2
電荷:0
化学式量:398.338 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-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits2.0.43-(2-phenylpyrazol-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
SMILESACDLabs12.01N1=C(C(=O)C=CN1c2cc(ccc2)OC(F)(F)F)c4n(c3ccccc3)ncc4
InChIInChI1.03InChI=1S/C20H13F3N4O2/c21-20(22,23)29-16-8-4-7-15(13-16)26-12-10-18(28)19(25-26)17-9-11-24-27(17)14-5-2-1-3-6-14/h1-13H
InChIKeyInChI1.03NAIXHNHQENAMNS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
SMILESCACTVS3.385FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.4c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F
SMILESOpenEye OEToolkits2.0.4c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F

224931

件を2024-09-11に公開中

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