MolDB5R demo: details for selected entry

N-benzyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-carboxamide (1043000)
hit structure

CID1199989
pubchem_compound_canonicalized1
pubchem_cactvs_complexity607
pubchem_cactvs_hbond_acceptor5
pubchem_cactvs_hbond_donor1
pubchem_cactvs_rotatable_bond10
pubchem_cactvs_subskeysAAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAAB1AAAHwAQAAAADATBmA4yBoPABECIAqFSEAKCCAAkIAAIiIHODMgOJjKEtT+HOSjkxhGYqYeY3wJuIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_nameN-benzyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-carboxamide
pubchem_iupac_cas_nameN-benzyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furancarboxamide
pubchem_iupac_systematic_name5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(phenylmethyl)furan-2-carboxamide
pubchem_iupac_traditional_nameN-benzyl-5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-2-furamide
pubchem_nist_inchiInChI=1S/C28H27FN2O3/c1-33-25-12-10-22(11-13-25)18-31(19-23-8-5-9-24(29)16-23)20-26-14-15-27(34-26)28(32)30-17-21-6-3-2-4-7-21/h2-16H,17-20H2,1H3,(H,30,32)
pubchem_cactvs_xlogp0
pubchem_exact_mass458.200571
pubchem_molecular_formulaC28H27FN2O3
pubchem_molecular_weight458.523983
pubchem_openeye_can_smilesCOC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NCC4=CC=CC=C4
pubchem_openeye_iso_smilesCOC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NCC4=CC=CC=C4
pubchem_cactvs_tpsa54.7
pubchem_monoisotopic_weight458.200571
pubchem_total_charge0
pubchem_heavy_atom_count34
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
10  14  8
10  15  8
11  13  8
12  16  8
12  17  8
13  19  8
14  20  8
15  21  8
16  23  8
17  24  8
18  19  8
2  11  8
2  18  8
20  22  8
21  22  8
23  26  8
24  26  8
28  29  8
28  30  8
29  31  8
30  32  8
31  34  8
32  34  8