Mrv0541 02241218202D          

  6  4  0  0  0  0            999 V2000
   -1.3615   -0.8250    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.0004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3615   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5361    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <DATABASE_ID>
FDB015402

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
OSGAYBCDTDRGGQ-UHFFFAOYSA-L

> <FORMULA>
CaO4S

> <MOLECULAR_WEIGHT>
136.141

> <EXACT_MASS>
135.914320333

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80529087763678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138693

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium sulfate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015402

> <GENERIC_NAME>
Calcium sulfate

$$$$