MolDB5R demo: details for selected entry

2-hydroxy-3-propan-2-ylbutanedioic acid (36)
hit structure

CID36
pubchem_compound_canonicalized1
pubchem_cactvs_complexity186
pubchem_cactvs_hbond_acceptor5
pubchem_cactvs_hbond_donor3
pubchem_cactvs_rotatable_bond4
pubchem_cactvs_subskeysAAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADLAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name2-hydroxy-3-isopropyl-butanedioic acid
pubchem_iupac_cas_name2-hydroxy-3-isopropylbutanedioic acid
pubchem_iupac_systematic_name2-hydroxy-3-propan-2-yl-butanedioic acid
pubchem_iupac_traditional_name2-hydroxy-3-isopropyl-succinic acid
pubchem_nist_inchiInChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)
pubchem_cactvs_xlogp0
pubchem_exact_mass176.068473
pubchem_molecular_formulaC7H12O5
pubchem_molecular_weight176.16718
pubchem_openeye_can_smilesCC(C)C(C(C(=O)O)O)C(=O)O
pubchem_openeye_iso_smilesCC(C)C(C(C(=O)O)O)C(=O)O
pubchem_cactvs_tpsa94.8
pubchem_monoisotopic_weight176.068473
pubchem_total_charge0
pubchem_heavy_atom_count12
pubchem_atom_def_stereo_count0
pubchem_atom_udef_stereo_count2
pubchem_bond_def_stereo_count0
pubchem_bond_udef_stereo_count0
pubchem_isotopic_atom_count0
pubchem_component_count1
pubchem_cactvs_tauto_count1
pubchem_bondannotations
6  13  3
8  15  3