Mrv1652302241718322D          

 32 30  0  0  0  0            999 V2000
   -0.3572    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -1.5125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.0016    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.3516    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  4  15  -1  30  -1  31  -1  32   3
M  END
> <DATABASE_ID>
DBSALT002285

> <DATABASE_NAME>
drugbank

> <SMILES>
[OH-].[Al+3].CC(C)CC1=CC=C(C=C1)C(C)C([O-])=O.CC(C)CC1=CC=C(C=C1)C(C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C13H18O2.Al.H2O/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;/h2*4-7,9-10H,8H2,1-3H3,(H,14,15);;1H2/q;;+3;/p-3

> <INCHI_KEY>
QAZIXAUMDFPQRW-UHFFFAOYSA-K

> <FORMULA>
C26H35AlO5

> <MOLECULAR_WEIGHT>
454.543

> <EXACT_MASS>
454.2299877

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
23.346939242587965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
aluminium(3+) ion bis(2-[4-(2-methylpropyl)phenyl]propanoate) hydroxide

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
3.8435581993333345

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851939431757335

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
71.56900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion bis(p-isobutylhydratropate) hydroxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002285

> <NAME>
Ibuprofen aluminum

> <DRUG_DRUGBANK_ID>
DB01050

> <DRUG_NAME>
Ibuprofen

> <CAS_NUMBER>
61054-06-6

> <UNII>
D0YGZ1VO1B

$$$$