24928
 OpenBabel05082101102D

 12  8  0  0  0  0  0  0  0  0999 V2000
    3.0739    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.0739    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0739    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0739    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    4.3100    0.0000 H   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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  3   1   2   3  -1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
24928

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAOABAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;sulfate;dihydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;sulfate;dihydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;sulfate;dihydrate

>  <PUBCHEM_IUPAC_NAME>
calcium;sulfate;dihydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;sulfate;dihydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;sulfate;dihydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
PASHVRUKOFIRIK-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
171.93545

>  <PUBCHEM_MOLECULAR_FORMULA>
CaH4O6S

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.17

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

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

>  <PUBCHEM_CACTVS_TPSA>
90.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.93545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
4

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
