Mrv1652309042000012D
1 0 0 0 0 0 999 V2000
13.9017 -15.1208 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0
M CHG 1 1 2
M END
> <DATABASE_ID>
HMDB0000464
> <DATABASE_NAME>
hmdb
> <SMILES>
[Ca++]
> <INCHI_IDENTIFIER>
InChI=1S/Ca/q+2
> <INCHI_KEY>
BHPQYMZQTOCNFJ-UHFFFAOYSA-N
> <FORMULA>
Ca
> <MOLECULAR_WEIGHT>
40.078
> <EXACT_MASS>
39.962591155
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
calcium(2+) ion
> <JCHEM_LOGP>
-0.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
3.55
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
0.0
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
calcium(2+) ion
> <JCHEM_VEBER_RULE>
1
$$$$