Mrv1909 10091921582D          

  6  4  0  0  0  0            999 V2000
   -1.5947    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.7697    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5947    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  2  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
DB15533

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278247285029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium 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>
-3.0343490541919906

> <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>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15533

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Calcium sulfate

> <SYNONYMS>
Anhydrous gypsum; Calcium sulfate, anhydrous; Calcium sulphate

> <PRODUCTS>
Niva-Plus; Vol-Plus

$$$$