Mrv1652306231722482D          

 15 12  0  0  1  0            999 V2000
    0.7425   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6538    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9393   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2248    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.0313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9393   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -1.0313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6538    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  1  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  1  0  0  0
M  CHG  4   4  -1   9  -1  13  -1  15   3
M  END
> <DATABASE_ID>
DB13789

> <DATABASE_NAME>
drugbank

> <SMILES>
[Al+3].CC([O-])=O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6.C2H4O2.Al/c5-1(3(7)8)2(6)4(9)10;1-2(3)4;/h1-2,5-6H,(H,7,8)(H,9,10);1H3,(H,3,4);/q;;+3/p-3/t1-,2-;;/m1../s1

> <INCHI_KEY>
KQVRYPWCDUCYPZ-OLXYHTOASA-K

> <FORMULA>
C6H7AlO8

> <MOLECULAR_WEIGHT>
234.096

> <EXACT_MASS>
233.9956307

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
10.833469991814491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion (2R,3R)-2,3-dihydroxybutanedioate acetate

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
120.72000000000001

> <JCHEM_REFRACTIVITY>
47.88759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion (+)-tartrate acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aluminium acetotartrate

$$$$