Mrv1572004251600242D          

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.5929    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  2  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
CHEM004975

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ca++].OS(O)(=O)=O

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

> <INCHI_KEY>
OSGAYBCDTDRGGQ-UHFFFAOYSA-N

> <FORMULA>
CaH2O4S

> <MOLECULAR_WEIGHT>
138.15

> <EXACT_MASS>
137.9288735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.509275968116302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium sulfuric acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-0.8415520233333333

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
13.770800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
CALCIUM SULFATE

> <CAS>
7778-18-9

> <SYNONYMS>
Calcium sulfate anhydrous

$$$$