10176262
  -OEChem-04262419002D

 11  8  0     0  0  0  0  0  0999 V2000
    5.1350    0.2500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
10176262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
24.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAAAAAACAAAAgAIAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;hydrogen carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;hydrogen carbonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;hydrogen carbonate

> <PUBCHEM_IUPAC_NAME>
calcium;hydrogen carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;hydrogen carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;dibicarbonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2CH2O3.Ca/c2*2-1(3)4;/h2*(H2,2,3,4);/q;;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
NKWPZUCBCARRDP-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
161.9477286

> <PUBCHEM_MOLECULAR_FORMULA>
C2H2CaO6

> <PUBCHEM_MOLECULAR_WEIGHT>
162.11

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

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

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.9477286

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$