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G1W

Summary
Name:methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate
Formula:C26 H22 F N O6 S
Formal charge:0
Formula weight:495.519 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate
OpenEye OEToolkits1.7.6methyl 7-fluoranyl-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]-4-oxidanylidene-1-phenyl-quinoline-2-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c1ccc(cc1)CC=3C(=O)c2c(cc(F)cc2)N(C=3C(=O)OC)c4ccccc4)CCO
InChIInChI1.03InChI=1S/C26H22FNO6S/c1-34-26(31)24-22(15-17-7-10-20(11-8-17)35(32,33)14-13-29)25(30)21-12-9-18(27)16-23(21)28(24)19-5-3-2-4-6-19/h2-12,16,29H,13-15H2,1H3
InChIKeyInChI1.03RWVFVOHUWIBKDI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COC(=O)C1=C(Cc2ccc(cc2)[S](=O)(=O)CCO)C(=O)c3ccc(F)cc3N1c4ccccc4
SMILESCACTVS3.370COC(=O)C1=C(Cc2ccc(cc2)[S](=O)(=O)CCO)C(=O)c3ccc(F)cc3N1c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.7.6COC(=O)C1=C(C(=O)c2ccc(cc2N1c3ccccc3)F)Cc4ccc(cc4)S(=O)(=O)CCO
SMILESOpenEye OEToolkits1.7.6COC(=O)C1=C(C(=O)c2ccc(cc2N1c3ccccc3)F)Cc4ccc(cc4)S(=O)(=O)CCO

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數據於2024-07-10公開中

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