Mrv1718004051816232D          

 18 12  0  0  0  0            999 V2000
   -1.7089    3.3000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -1.7089    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5339    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7089    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8839    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7089   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5339   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  CHG  8   1   3   2   3   3  -1   4  -1   8  -1   9  -1  13  -1  14  -1
M  END
> <DATABASE_ID>
DBSALT002664

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2Al.3H2O4S.H2O/c;;3*1-5(2,3)4;/h;;3*(H2,1,2,3,4);1H2/q2*+3;;;;/p-6

> <INCHI_KEY>
BUACSMWVFUNQET-UHFFFAOYSA-H

> <FORMULA>
Al2H2O13S3

> <MOLECULAR_WEIGHT>
360.15

> <EXACT_MASS>
359.8288306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278247285028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dialuminium(3+) hydrate trisulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <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>
1

> <JCHEM_TRADITIONAL_IUPAC>
dialuminium(3+) hydrate trisulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002664

> <NAME>
Aluminum sulfate hydrate

> <DRUG_DRUGBANK_ID>
DB11239

> <DRUG_NAME>
Aluminum sulfate

> <CAS_NUMBER>
17927-65-0

> <UNII>
34S289N54E

$$$$