10997
  -OEChem-05092423132D

  9  6  0     0  0  0  0  0  0999 V2000
    4.5981    0.0600    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
10997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
7.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAMACAAAAAAIAAAAiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;diformate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;diformate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;diformate

> <PUBCHEM_IUPAC_NAME>
calcium;diformate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;dimethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;diformate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
CBOCVOKPQGJKKJ-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
129.9578994

> <PUBCHEM_MOLECULAR_FORMULA>
C2H2CaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
130.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)[O-].C(=O)[O-].[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)[O-].C(=O)[O-].[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.9578994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$