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QRO

概要
表記:5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C13 H10 F2 N2 O4
電荷:0
化学式量:296.226 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.015-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits1.7.65-[2-[3,4-bis(fluoranyl)phenyl]ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

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=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(F)c2
InChIInChI1.03InChI=1S/C13H10F2N2O4/c14-8-4-2-6(5-9(8)15)1-3-7-10(12(19)20)16-13(21)17-11(7)18/h2,4-5H,1,3H2,(H,19,20)(H2,16,17,18,21)
InChIKeyInChI1.03KTXYBNZQKHWXBC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)C1=C(CCc2ccc(F)c(F)c2)C(=O)NC(=O)N1
SMILESCACTVS3.370OC(=O)C1=C(CCc2ccc(F)c(F)c2)C(=O)NC(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(c(cc1CCC2=C(NC(=O)NC2=O)C(=O)O)F)F
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1CCC2=C(NC(=O)NC2=O)C(=O)O)F)F

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件を2024-07-10に公開中

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