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概要配置情報関連するPDBエントリー

WF3

概要
表記:methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
組成式:C22 H19 F3 N2 O4
電荷:0
化学式量:432.392 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
OpenEye OEToolkits1.7.2methyl (E)-3-methoxy-2-[2-[[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]prop-2-enoate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(OC)\C(=C\OC)c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C
InChIInChI1.03InChI=1S/C22H19F3N2O4/c1-13-8-9-17-18(10-13)26-19(22(23,24)25)20(27-17)31-11-14-6-4-5-7-15(14)16(12-29-2)21(28)30-3/h4-10,12H,11H2,1-3H3/b16-12+
InChIKeyInChI1.03GJLNLJPTCNQCFH-FOWTUZBSSA-N
SMILES_CANONICALCACTVS3.370CO\C=C(\C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F
SMILESCACTVS3.370COC=C(C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1ccc2c(c1)nc(c(n2)OCc3ccccc3/C(=C\OC)/C(=O)OC)C(F)(F)F
SMILESOpenEye OEToolkits1.7.2Cc1ccc2c(c1)nc(c(n2)OCc3ccccc3C(=COC)C(=O)OC)C(F)(F)F

222415

件を2024-07-10に公開中

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