MolDB5R demo: details for selected entry

(4-benzylpiperazin-1-yl)-[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]methanone (1043008)
hit structure

CID1200000
pubchem_compound_canonicalized1
pubchem_cactvs_complexity734
pubchem_cactvs_hbond_acceptor6
pubchem_cactvs_hbond_donor0
pubchem_cactvs_rotatable_bond10
pubchem_cactvs_subskeysAAADcfB/MQAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAAAB1AAAHwAAAAAADATBmA4yBoMABECIAqFSEAKCCAAkIAAIiAHODMgOZjKEtT+XOSjkxhGYqYeY3wJuIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name(4-benzylpiperazin-1-yl)-[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]methanone
pubchem_iupac_cas_name(4-benzyl-1-piperazinyl)-[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]methanone
pubchem_iupac_systematic_name[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(phenylmethyl)piperazin-1-yl]methanone
pubchem_iupac_traditional_name(4-benzylpiperazino)-[5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-2-furyl]methanone
pubchem_nist_inchiInChI=1S/C32H34FN3O3/c1-38-29-12-10-26(11-13-29)22-35(23-27-8-5-9-28(33)20-27)24-30-14-15-31(39-30)32(37)36-18-16-34(17-19-36)21-25-6-3-2-4-7-25/h2-15,20H,16-19,21-24H2,1H3
pubchem_cactvs_xlogp0
pubchem_exact_mass527.25842
pubchem_molecular_formulaC32H34FN3O3
pubchem_molecular_weight527.629063
pubchem_openeye_can_smilesCOC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)N4CCN(CC4)CC5=CC=CC=C5
pubchem_openeye_iso_smilesCOC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)N4CCN(CC4)CC5=CC=CC=C5
pubchem_cactvs_tpsa49.2
pubchem_monoisotopic_weight527.25842
pubchem_total_charge0
pubchem_heavy_atom_count39
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
14  19  8
14  20  8
15  18  8
17  23  8
18  23  8
19  26  8
2  15  8
2  17  8
20  27  8
24  29  8
24  30  8
25  31  8
25  32  8
26  28  8
27  28  8
29  33  8
30  34  8
31  36  8
32  37  8
33  35  8
34  35  8
36  38  8
37  38  8