Mrv1718007121811252D          

 31 12  0  0  0  0            999 V2000
   -5.7750    4.1250    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -5.7750    0.8250    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -5.7750    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7750    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.6000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3571    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1821    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0607    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2357    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -4.1250    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>
DBSALT002778

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.O.O.O.O.O.O.O.O.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.14H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);14*1H2/q2*+3;;;;;;;;;;;;;;;;;/p-6

> <INCHI_KEY>
GUNGYIXTFIIJDK-UHFFFAOYSA-H

> <FORMULA>
Al2H28O26S3

> <MOLECULAR_WEIGHT>
594.34

> <EXACT_MASS>
593.9661715

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278247285028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dialuminium(3+) tetradecahydrate 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>
0

> <JCHEM_TRADITIONAL_IUPAC>
dialuminium(3+) tetradecahydrate trisulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002778

> <SECONDARY_ACCESSION_NUMBERS>
DB11177

> <NAME>
Aluminum sulfate tetradecahydrate

> <DRUG_DRUGBANK_ID>
DB11239

> <DRUG_NAME>
Aluminum sulfate

> <CAS_NUMBER>
16828-12-9

> <UNII>
E3UT66504P

$$$$