14779
 OpenBabel05082101102D

  3  1  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.4330    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
14779

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
2.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAMAAAAAgAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;peroxide

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;peroxide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;peroxide

>  <PUBCHEM_IUPAC_NAME>
calcium;peroxide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;peroxide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;peroxide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/Ca.O2/c;1-2/q+2;-2

>  <PUBCHEM_IUPAC_INCHIKEY>
LHJQIRIGXXHNLA-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
71.95242

>  <PUBCHEM_MOLECULAR_FORMULA>
CaO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
72.08

>  <PUBCHEM_OPENEYE_CAN_SMILES>
[O-][O-].[Ca+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[O-][O-].[Ca+2]

>  <PUBCHEM_CACTVS_TPSA>
46.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
71.95242

>  <PUBCHEM_TOTAL_CHARGE>
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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  2  7
1  3  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
