Mrv1652306231722492D          

 11  8  0  0  0  0            999 V2000
    1.1000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1643   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3750    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  3   5  -1  10  -1  11   2
M  END
> <DATABASE_ID>
DB13829

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/Ca.2H3O4Si/c;2*1-5(2,3)4/h;2*1-3H/q+2;2*-1

> <INCHI_KEY>
LECAAGVQUHQAJK-UHFFFAOYSA-N

> <FORMULA>
CaH6O8Si2

> <MOLECULAR_WEIGHT>
230.288

> <EXACT_MASS>
229.9227111

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
6.060260409158627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium ditrihydrogen silicate

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.6008

> <ALOGPS_LOGS>
-2.47

> <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>
83.75

> <JCHEM_REFRACTIVITY>
9.1367

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium ditrihydrogen silicate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13829

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Calcium silicate

$$$$