MolDB5R demo: details for selected entry

benzene-1,2,3,5-tetrol (12)
hit structure

CID12
pubchem_compound_canonicalized1
pubchem_cactvs_complexity104
pubchem_cactvs_hbond_acceptor4
pubchem_cactvs_hbond_donor4
pubchem_cactvs_rotatable_bond0
pubchem_cactvs_subskeysAAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAAiAAGiIgJJyKCERKAcAElwBUJmAfAYAQAAQAACAAAQAACAAAQAACAAAAAAAAAAA==
pubchem_iupac_openeye_namebenzene-1,2,3,5-tetrol
pubchem_iupac_cas_namebenzene-1,2,3,5-tetrol
pubchem_iupac_systematic_namebenzene-1,2,3,5-tetrol
pubchem_iupac_traditional_namebenzene-1,2,3,5-tetrol
pubchem_nist_inchiInChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H
pubchem_cactvs_xlogp0
pubchem_exact_mass142.026609
pubchem_molecular_formulaC6H6O4
pubchem_molecular_weight142.10944
pubchem_openeye_can_smilesC1=C(C=C(C(=C1O)O)O)O
pubchem_openeye_iso_smilesC1=C(C=C(C(=C1O)O)O)O
pubchem_cactvs_tpsa80.9
pubchem_monoisotopic_weight142.026609
pubchem_total_charge0
pubchem_heavy_atom_count10
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_count15
pubchem_bondannotations
5  6  8
5  7  8
6  9  8
7  10  8
8  10  8
8  9  8