Mrv0541 02241215312D          

  5  3  0  0  0  0            999 V2000
   -1.3621   -0.9905    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.9905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3621    0.9905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6189    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
FDB015437

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2

> <INCHI_KEY>
VTYYLEPIZMXCLO-UHFFFAOYSA-L

> <FORMULA>
CCaO3

> <MOLECULAR_WEIGHT>
100.087

> <EXACT_MASS>
99.947335021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.515525686064488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium carbonate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618219

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium carbonate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015437

> <GENERIC_NAME>
Calcium carbonate

$$$$