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D2Z

Summary
Name:2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium
Formula:C20 H25 N2 O4
Formal charge:1
Formula weight:357.424 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H24N2O4/c1-22(2)11-12-24-16-9-7-15(8-10-16)20(23)21-13-17-14-25-18-5-3-4-6-19(18)26-17/h3-10,17H,11-14H2,1-2H3,(H,21,23)/p+1/t17-/m1/s1
InChIKeyInChI1.03NBQTZYRRRDQNKE-QGZVFWFLSA-O
SMILES_CANONICALCACTVS3.385C[NH+](C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3ccccc3O2
SMILESCACTVS3.385C[NH+](C)CCOc1ccc(cc1)C(=O)NC[CH]2COc3ccccc3O2
SMILES_CANONICALOpenEye OEToolkits2.0.6C[NH+](C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3ccccc3O2
SMILESOpenEye OEToolkits2.0.6C[NH+](C)CCOc1ccc(cc1)C(=O)NCC2COc3ccccc3O2

222624

PDB entries from 2024-07-17

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