Mrv1652306231722392D          

 22 18  0  0  0  0            999 V2000
   -1.6969    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.3609    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3523    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4714   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -5.2224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8755    0.7734    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  4   7  -1  14  -1  21  -1  22   3
M  END
> <DATABASE_ID>
DB13280

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/3C4H6O3.Al/c3*1-3(5)2-4(6)7;/h3*2H2,1H3,(H,6,7);/q;;;+3/p-3

> <INCHI_KEY>
DEVXQDKRGJCZMV-UHFFFAOYSA-K

> <FORMULA>
C12H15AlO9

> <MOLECULAR_WEIGHT>
330.225

> <EXACT_MASS>
330.0531456

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
8.779372205939513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tris(3-oxobutanoate)

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
-0.0014917456666668494

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.223356862546826

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.024917062647246

> <JCHEM_PKA_STRONGEST_BASIC>
-7.473176600242656

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
33.376000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion triacetoacetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aluminium acetoacetate

$$$$