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BQF

概要
表記:4-(5-oxo-1,5-dihydro-2H-[1]benzopyrano[3,4-c]pyridine-3(4H)-carbonyl)benzoic acid
組成式:C20 H15 N O5
電荷:0
化学式量:349.337 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-(5-oxo-1,5-dihydro-2H-[1]benzopyrano[3,4-c]pyridine-3(4H)-carbonyl)benzoic acid
OpenEye OEToolkits2.0.64-[(5-oxidanylidene-2,4-dihydro-1~{H}-chromeno[3,4-c]pyridin-3-yl)carbonyl]benzoic 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
SMILESACDLabs12.01C(O)(c1ccc(cc1)C(=O)N4CC3=C(c2c(cccc2)OC3=O)CC4)=O
InChIInChI1.03InChI=1S/C20H15NO5/c22-18(12-5-7-13(8-6-12)19(23)24)21-10-9-14-15-3-1-2-4-17(15)26-20(25)16(14)11-21/h1-8H,9-11H2,(H,23,24)
InChIKeyInChI1.03OXUKTNZACAKVRG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(cc1)C(=O)N2CCC3=C(C2)C(=O)Oc4ccccc34
SMILESCACTVS3.385OC(=O)c1ccc(cc1)C(=O)N2CCC3=C(C2)C(=O)Oc4ccccc34
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc2c(c1)C3=C(CN(CC3)C(=O)c4ccc(cc4)C(=O)O)C(=O)O2
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)C3=C(CN(CC3)C(=O)c4ccc(cc4)C(=O)O)C(=O)O2

223166

件を2024-07-31に公開中

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