Mrv0541 02241208442D          

 19 12  0  0  0  0            999 V2000
   -3.4217    1.1172    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.7063    0.7044    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -1.9908    1.1172    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.8383   -1.2354    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4217   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1692   -1.2354    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7525   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0866    0.9933    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6700    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7007    0.9933    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2841    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  8   1   2   2   3   3   3   6  -1   7  -1  10  -1  11  -1  14  -1
M  CHG  3  15  -1  18  -1  19  -1
M  END
> <DATABASE_ID>
FDB010577

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/2Al.Ca.4O3Si/c;;;4*1-4(2)3/q2*+3;+2;4*-2

> <INCHI_KEY>
WNCYAPRTYDMSFP-UHFFFAOYSA-N

> <FORMULA>
Al2CaO12Si4

> <MOLECULAR_WEIGHT>
398.376

> <EXACT_MASS>
397.772349633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.217826221245687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dialuminium(3+) ion calcium tetrakis(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>
dialuminium(3+) ion calcium tetrakis(oxosilanebis(olate))

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010577

> <GENERIC_NAME>
Calcium aluminosilicate

$$$$