10112
  -OEChem-04262401432D

  5  3  0     0  0  0  0  0  0999 V2000
    3.7071   -0.8536    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.8536    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7071    0.1464    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
10112

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
18.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAMAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAAAAAIAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;carbonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;carbonate

> <PUBCHEM_IUPAC_NAME>
calcium;carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;carbonate

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

> <PUBCHEM_IUPAC_INCHIKEY>
VTYYLEPIZMXCLO-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
99.9473347

> <PUBCHEM_MOLECULAR_FORMULA>
CCaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
100.09

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

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

> <PUBCHEM_CACTVS_TPSA>
63.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
99.9473347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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_COORDINATE_TYPE>
1
5
255

$$$$