MolDB5R demo: details for selected entry

2-hydroxy-6-oxonona-2,4-dienedioic acid (42)
hit structure

CID42
pubchem_compound_canonicalized1
pubchem_cactvs_complexity326
pubchem_cactvs_hbond_acceptor6
pubchem_cactvs_hbond_donor3
pubchem_cactvs_rotatable_bond6
pubchem_cactvs_subskeysAAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAAACAAAAgCIAKDSCAIAAAAgIAAICAFAAEgJBBIAAQAAUAAEgAAJkYKLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name2-hydroxy-6-oxo-nona-2,4-dienedioic acid
pubchem_iupac_cas_name2-hydroxy-6-oxonona-2,4-dienedioic acid
pubchem_iupac_systematic_name2-hydroxy-6-oxo-nona-2,4-dienedioic acid
pubchem_iupac_traditional_name2-hydroxy-6-keto-nona-2,4-dienedioic acid
pubchem_nist_inchiInChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)
pubchem_cactvs_xlogp0
pubchem_exact_mass214.047738
pubchem_molecular_formulaC9H10O6
pubchem_molecular_weight214.1721
pubchem_openeye_can_smilesC(CC(=O)O)C(=O)C=CC=C(C(=O)O)O
pubchem_openeye_iso_smilesC(CC(=O)O)C(=O)C=CC=C(C(=O)O)O
pubchem_cactvs_tpsa112
pubchem_monoisotopic_weight214.047738
pubchem_total_charge0
pubchem_heavy_atom_count15
pubchem_atom_def_stereo_count0
pubchem_atom_udef_stereo_count0
pubchem_bond_def_stereo_count0
pubchem_bond_udef_stereo_count2
pubchem_isotopic_atom_count0
pubchem_component_count1
pubchem_cactvs_tauto_count7
pubchem_bondannotations
10  12  1
13  14  1