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SummaryGeometryRelated PDB entries

J0P

Summary
Name:N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
Formula:C21 H18 N2 O3
Formal charge:0
Formula weight:346.379 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
OpenEye OEToolkits2.0.6~{N}-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-yl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n4ccc(c1ccc(cc1)C(=O)NCc2c3c(ccc2)OCCO3)cc4
InChIInChI1.03InChI=1S/C21H18N2O3/c24-21(17-6-4-15(5-7-17)16-8-10-22-11-9-16)23-14-18-2-1-3-19-20(18)26-13-12-25-19/h1-11H,12-14H2,(H,23,24)
InChIKeyInChI1.03FWFHXPGGGOSSPF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(NCc1cccc2OCCOc12)c3ccc(cc3)c4ccncc4
SMILESCACTVS3.385O=C(NCc1cccc2OCCOc12)c3ccc(cc3)c4ccncc4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccncc4
SMILESOpenEye OEToolkits2.0.6c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccncc4

222624

数据于2024-07-17公开中

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