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SummaryGeometryRelated PDB entries

96C

Summary
Name:4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
Formula:C21 H24 N2 O4
Formal charge:0
Formula weight:368.426 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
OpenEye OEToolkits2.0.64-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)pyrazole

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCOc1ccc(cc1)c2cn(C)nc2c3cc(c(c(c3)OC)OC)OC
InChIInChI1.03InChI=1S/C21H24N2O4/c1-6-27-16-9-7-14(8-10-16)17-13-23(2)22-20(17)15-11-18(24-3)21(26-5)19(12-15)25-4/h7-13H,6H2,1-5H3
InChIKeyInChI1.03YWYCRTNRTJCKHS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC)c(OC)c(OC)c3
SMILESCACTVS3.385CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC)c(OC)c(OC)c3
SMILES_CANONICALOpenEye OEToolkits2.0.6CCOc1ccc(cc1)c2cn(nc2c3cc(c(c(c3)OC)OC)OC)C
SMILESOpenEye OEToolkits2.0.6CCOc1ccc(cc1)c2cn(nc2c3cc(c(c(c3)OC)OC)OC)C

218500

건을2024-04-17부터공개중

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