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概要配置情報関連するPDBエントリー

PFD

概要
表記:5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE
組成式:C20 H19 F N2 O6
電荷:0
化学式量:402.373 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.045-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits1.5.05-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C3NC(=O)NC(=O)C3(Oc2ccc(Oc1ccc(F)cc1)cc2)CCOCC
SMILES_CANONICALCACTVS3.341CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O
SMILESCACTVS3.341CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CCOCCC1(C(=O)NC(=O)NC1=O)Oc2ccc(cc2)Oc3ccc(cc3)F
SMILESOpenEye OEToolkits1.5.0CCOCCC1(C(=O)NC(=O)NC1=O)Oc2ccc(cc2)Oc3ccc(cc3)F
InChIInChI1.03InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
InChIKeyInChI1.03XRSYNYGEEYTXJV-UHFFFAOYSA-N

252091

件を2026-04-15に公開中

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