Mrv0541 02241221032D          

  7  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.3645    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  5   1   3   2   2   3   1   4  -1   6  -1
M  END
> <DATABASE_ID>
FDB010261

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].[Al+3].[Ca++].[O-][Si]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/Al.Ca.Na.O3Si/c;;;1-4(2)3/q+3;+2;+1;-2

> <INCHI_KEY>
OIPCKJDQCBSIIP-UHFFFAOYSA-N

> <FORMULA>
AlCaNaO3Si

> <MOLECULAR_WEIGHT>
166.133

> <EXACT_MASS>
165.89556967

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.217826221245687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion calcium sodium oxosilanebis(olate)

> <JCHEM_LOGP>
-1.3787999999999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.468652363253494

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.838695825533522

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
4.3287

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion calcium sodium oxosilanebis(olate)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010261

> <GENERIC_NAME>
Sodium calcium aluminosilicate, hydrated

$$$$