Mrv0541 02241216312D          

  7  4  0  0  0  0            999 V2000
   -1.1139   -1.2377    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.1139   -0.4123    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.2885    1.2377    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2885   -0.4123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2885    0.4123    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    0.4123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1139    0.4123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  CHG  6   1   2   2   2   3  -1   4  -1   6  -1   7  -1
M  END
> <DATABASE_ID>
FDB013328

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/2Ca.O4Si/c;;1-5(2,3)4/q2*+2;-4

> <INCHI_KEY>
JHLNERQLKQQLRZ-UHFFFAOYSA-N

> <FORMULA>
Ca2O4Si

> <MOLECULAR_WEIGHT>
172.239

> <EXACT_MASS>
171.881767331

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.139216210398297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicalcium silicate

> <JCHEM_LOGP>
-2.6008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.358981612572368

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.822075785408108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.800283011255641

> <JCHEM_POLAR_SURFACE_AREA>
92.24

> <JCHEM_REFRACTIVITY>
5.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dicalcium orthosilicate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013328

> <GENERIC_NAME>
Dicalcium orthosilicate

$$$$