24497
  -OEChem-04182408202D

  6  4  0     0  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
M  CHG  3   1   2   3  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOABAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;sulfate

> <PUBCHEM_IUPAC_NAME>
calcium;sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
OSGAYBCDTDRGGQ-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
135.9143205

> <PUBCHEM_MOLECULAR_FORMULA>
CaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
136.14

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

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

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.9143205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$