MolDB5R demo: details for selected entry

1-chloro-2,4-dinitrobenzene (6)
hit structure

CID6
pubchem_compound_canonicalized1
pubchem_cactvs_complexity224
pubchem_cactvs_hbond_acceptor4
pubchem_cactvs_hbond_donor0
pubchem_cactvs_rotatable_bond0
pubchem_cactvs_subskeysAAADcQBjOAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIEAAAACAqBECAwwIAQQACBACRCQwCCAAAgBwAoiAAAZooIICKB09GAIABggAAIyAcQAAAAAABAAAQAABAAAIAACAAAIAAAAAAAAA==
pubchem_iupac_openeye_name1-chloro-2,4-dinitro-benzene
pubchem_iupac_cas_name1-chloro-2,4-dinitrobenzene
pubchem_iupac_systematic_name1-chloro-2,4-dinitro-benzene
pubchem_iupac_traditional_name1-chloro-2,4-dinitro-benzene
pubchem_nist_inchiInChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
pubchem_cactvs_xlogp0
pubchem_exact_mass201.978134
pubchem_molecular_formulaC6H3ClN2O4
pubchem_molecular_weight202.55202
pubchem_openeye_can_smilesC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl
pubchem_openeye_iso_smilesC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl
pubchem_cactvs_tpsa86.3
pubchem_monoisotopic_weight201.978134
pubchem_total_charge0
pubchem_heavy_atom_count13
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
11  13  8
12  13  8
8  10  8
8  11  8
9  10  8
9  12  8