14778
 OpenBabel05082101102D

  2  1  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14778

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
oxocalcium

>  <PUBCHEM_IUPAC_CAS_NAME>
oxocalcium

>  <PUBCHEM_IUPAC_NAME_MARKUP>
oxocalcium

>  <PUBCHEM_IUPAC_NAME>
oxocalcium

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oxidanylidenecalcium

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ketocalcium

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/Ca.O

>  <PUBCHEM_IUPAC_INCHIKEY>
ODINCKMPIJJUCX-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
55.957506

>  <PUBCHEM_MOLECULAR_FORMULA>
CaO

>  <PUBCHEM_MOLECULAR_WEIGHT>
56.08

>  <PUBCHEM_OPENEYE_CAN_SMILES>
O=[Ca]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
O=[Ca]

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
55.957506

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
2

>  <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_COORDINATE_TYPE>
1
5
255

$$$$
