ContaminantDB: Showing structure for CHEM004462: Chlorine monoxide

24646
  -OEChem-09292112443D

3  2  0     0  0  0  0  0  0999 V2000
    1.3742   -0.3183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -0.3183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24646

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.06
2 -0.06
3 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000604600000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934854310
20096714 4 9151172060409006086
21015797 1 18052817232468153871

> <PUBCHEM_SHAPE_MULTIPOLES>
59.61
2.04
0.78
0.61
0
0
0
0.36
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
79.423

> <PUBCHEM_SHAPE_VOLUME>
49.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004462: Chlorine monoxide

Structure for CHEM004462: Chlorine monoxide