MolDB5R demo: details for selected entry

N-cyclohexyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-carboxamide (1042997)
hit structure

CID1199986
pubchem_compound_canonicalized1
pubchem_cactvs_complexity592
pubchem_cactvs_hbond_acceptor5
pubchem_cactvs_hbond_donor1
pubchem_cactvs_rotatable_bond9
pubchem_cactvs_subskeysAAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAAB0AAAHwAQAAAADCzBmA4yBoPABECIAqFSEAKCCAAkIAAIiIHODMgOJjKEtT+HOSjk1hGYqYeY3wJuIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_nameN-cyclohexyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-carboxamide
pubchem_iupac_cas_nameN-cyclohexyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furancarboxamide
pubchem_iupac_systematic_nameN-cyclohexyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-carboxamide
pubchem_iupac_traditional_nameN-cyclohexyl-5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-2-furamide
pubchem_nist_inchiInChI=1S/C27H31FN2O3/c1-32-24-12-10-20(11-13-24)17-30(18-21-6-5-7-22(28)16-21)19-25-14-15-26(33-25)27(31)29-23-8-3-2-4-9-23/h5-7,10-16,23H,2-4,8-9,17-19H2,1H3,(H,29,31)
pubchem_cactvs_xlogp0
pubchem_exact_mass450.231871
pubchem_molecular_formulaC27H31FN2O3
pubchem_molecular_weight450.545043
pubchem_openeye_can_smilesCOC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NC4CCCCC4
pubchem_openeye_iso_smilesCOC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NC4CCCCC4
pubchem_cactvs_tpsa54.7
pubchem_monoisotopic_weight450.231871
pubchem_total_charge0
pubchem_heavy_atom_count33
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
14  17  8
16  20  8
17  20  8
2  14  8
2  16  8
21  23  8
21  24  8
22  25  8
22  26  8
23  27  8
24  28  8
25  30  8
26  31  8
27  29  8
28  29  8
30  32  8
31  32  8