Mrv1572004251606152D          

 29 12  0  0  0  0            999 V2000
    0.0000    1.6500    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    3.4179    1.6500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.4179   -1.6500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    6.8357    1.6500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    6.8357   -1.6500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.3000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.5946   -3.3000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4179   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5929    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8357   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0107    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.3000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.7696   -3.3000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    5.9518   -3.3000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.1196   -4.9500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.2393   -4.9500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  2  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  CHG  8   1   3   2   3   3   2   4   2   5   2   6   2   7   2   8   2
M  CHG  8   9  -1  10  -1  14  -1  15  -1  19  -1  20  -1  24  -2  25  -2
M  CHG  4  26  -2  27  -2  28  -2  29  -2
M  END
> <DATABASE_ID>
CHEM009538

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/2Al.6Ca.3H2O4S.6O/c;;;;;;;;3*1-5(2,3)4;;;;;;/h;;;;;;;;3*(H2,1,2,3,4);;;;;;/q2*+3;6*+2;;;;6*-2/p-6

> <INCHI_KEY>
FRPRHMFFTRIJHL-UHFFFAOYSA-H

> <FORMULA>
Al2Ca6O18S3

> <MOLECULAR_WEIGHT>
678.59

> <EXACT_MASS>
677.5632991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278247285028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dialuminium(3+) ion hexacalcium hexaoxidandiide trisulfate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-0.8415520233333333

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dialuminium(3+) ion hexacalcium hexaoxidandiide trisulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aluminate(12-), hexaoxotris[sulfato(2-)]di-, calcium (1:6)

> <CAS>
12004-14-7

$$$$