Mrv0541 01101306122D          

  5  0  0  0  0  0            999 V2000
    1.4536    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    1.3161    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.6125    1.2768    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.7089    1.2964    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  3   3  -1   4  -1   5   2
M  END
> <DATABASE_ID>
DBSALT000772

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Cl-].[Cl-].[Ca++]

> <INCHI_IDENTIFIER>
InChI=1S/Ca.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2

> <INCHI_KEY>
LLSDKQJKOVVTOJ-UHFFFAOYSA-L

> <FORMULA>
CaCl2H4O2

> <MOLECULAR_WEIGHT>
147.015

> <EXACT_MASS>
145.921425941

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.1036912103859217e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
1.5082203897359623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dihydrate dichloride

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.6519999999999999

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.699999999999998

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8000000000000003

> <JCHEM_POLAR_SURFACE_AREA>
25.3

> <JCHEM_REFRACTIVITY>
3.7

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000772

> <NAME>
Calcium chloride dihydrate

> <DRUG_DRUGBANK_ID>
DB01164

> <DRUG_NAME>
Calcium chloride

> <CAS_NUMBER>
10035-04-8

> <UNII>
M4I0D6VV5M

$$$$