Mrv1572004191602332D          

  8  4  0  0  0  0            999 V2000
    0.0000    1.3750    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7500    0.0000 O   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  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
CHEM008995

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
PASHVRUKOFIRIK-UHFFFAOYSA-L

> <FORMULA>
CaH4O6S

> <MOLECULAR_WEIGHT>
172.16

> <EXACT_MASS>
171.9354499

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278247285028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dihydrate sulfate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.8415520233333333

> <ALOGPS_LOGS>
-0.57

> <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>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dihydrate sulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Calcium sulfate dihydrate

> <CAS>
10101-41-4

> <SYNONYMS>
Calcium sulfate, dihydrate; Gypsum

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