MolDB5R demo: details for selected entry

N-(1,3-benzodioxol-5-ylmethyl)-5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]furan-2-carboxamide (1042986)
hit structure

CID1199973
pubchem_compound_canonicalized1
pubchem_cactvs_complexity748
pubchem_cactvs_hbond_acceptor7
pubchem_cactvs_hbond_donor1
pubchem_cactvs_rotatable_bond9
pubchem_cactvs_subskeysAAADceB7OAAAAAAAAAAAAAAAAAAAASJEgAAwYMAAAAAAAEgB1AAAHgAQAAAADATBmAcwDoPABECIAqFSEAKCCAAkIAAIiIHOjMgfJjKEtT+nOSrkxhGeqYe43xJuIAABAAAAQABAAAIAAACAAAAAAAAAAA==
pubchem_iupac_openeye_nameN-(1,3-benzodioxol-5-ylmethyl)-5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]furan-2-carboxamide
pubchem_iupac_cas_nameN-(1,3-benzodioxol-5-ylmethyl)-5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furancarboxamide
pubchem_iupac_systematic_nameN-(1,3-benzodioxol-5-ylmethyl)-5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-carboxamide
pubchem_iupac_traditional_name5-[[benzyl(piperonyl)amino]methyl]-N-piperonyl-2-furamide
pubchem_nist_inchiInChI=1S/C29H26N2O6/c32-29(30-14-21-6-9-24-27(12-21)35-18-33-24)26-11-8-23(37-26)17-31(15-20-4-2-1-3-5-20)16-22-7-10-25-28(13-22)36-19-34-25/h1-13H,14-19H2,(H,30,32)
pubchem_cactvs_xlogp0
pubchem_exact_mass498.179087
pubchem_molecular_formulaC29H26N2O6
pubchem_molecular_weight498.52654
pubchem_openeye_can_smilesC1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6
pubchem_openeye_iso_smilesC1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6
pubchem_cactvs_tpsa82.4
pubchem_monoisotopic_weight498.179087
pubchem_total_charge0
pubchem_heavy_atom_count37
pubchem_atom_def_stereo_count0
pubchem_atom_udef_stereo_count0
pubchem_bond_def_stereo_count0
pubchem_bond_udef_stereo_count0
pubchem_isotopic_atom_count0
pubchem_component_count1
pubchem_cactvs_tauto_count2
pubchem_bondannotations
1  13  8
1  21  8
12  15  8
12  16  8
13  19  8
14  22  8
14  23  8
15  17  8
16  20  8
17  18  8
18  20  8
19  24  8
21  24  8
22  29  8
23  30  8
27  32  8
27  35  8
29  33  8
30  33  8
31  32  8
31  34  8
34  36  8
35  36  8