MolDB5R demo: details for selected entry

[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-morpholin-4-ylmethanone (1043002)
hit structure

CID1199991
pubchem_compound_canonicalized1
pubchem_cactvs_complexity580
pubchem_cactvs_hbond_acceptor6
pubchem_cactvs_hbond_donor0
pubchem_cactvs_rotatable_bond8
pubchem_cactvs_subskeysAAADceB7OQAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAAB0AAAHwAAAAAADAThmA4yBoMABECIAqFSEAKCCAAkIAAIiAHODMgOJjKEtT+HOSjkxhGYqYeY3wJuIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]-morpholino-methanone
pubchem_iupac_cas_name[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]-morpholinomethanone
pubchem_iupac_systematic_name[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-morpholin-4-yl-methanone
pubchem_iupac_traditional_name[5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-2-furyl]-morpholino-methanone
pubchem_nist_inchiInChI=1S/C25H27FN2O4/c1-30-22-7-5-19(6-8-22)16-27(17-20-3-2-4-21(26)15-20)18-23-9-10-24(32-23)25(29)28-11-13-31-14-12-28/h2-10,15H,11-14,16-18H2,1H3
pubchem_cactvs_xlogp0
pubchem_exact_mass438.195486
pubchem_molecular_formulaC25H27FN2O4
pubchem_molecular_weight438.491283
pubchem_openeye_can_smilesCOC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)N4CCOCC4
pubchem_openeye_iso_smilesCOC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)N4CCOCC4
pubchem_cactvs_tpsa55.2
pubchem_monoisotopic_weight438.195486
pubchem_total_charge0
pubchem_heavy_atom_count32
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_count1
pubchem_bondannotations
15  20  8
17  21  8
18  22  8
18  23  8
19  24  8
19  25  8
20  21  8
22  26  8
23  27  8
24  29  8
25  30  8
26  28  8
27  28  8
29  31  8
3  15  8
3  17  8
30  31  8