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SummaryGeometryRelated PDB entries

J2E

Summary
Name:1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
Formula:C24 H34 N2 O3
Formal charge:0
Formula weight:398.538 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-cycloheptyl-5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-pyrazol-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C24H34N2O3/c1-24(2)22(25-26(23(24)27)18-10-6-4-5-7-11-18)17-14-15-20(28-3)21(16-17)29-19-12-8-9-13-19/h14-16,18-19H,4-13H2,1-3H3
InChIKeyInChI1.03MDEBQDIFTFRECC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C
SMILESCACTVS3.385COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4CCCC4)OC)C
SMILESOpenEye OEToolkits2.0.6CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4CCCC4)OC)C

222624

數據於2024-07-17公開中

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