Mrv1652306231722482D          

 30 28  0  0  0  0            999 V2000
    0.5554    0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    2.0900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -2.8600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    1.0607    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9545    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -2.6518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8574    2.9150    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  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  CHG  4   6  -1  20  -1  29  -1  30   3
M  END
> <DATABASE_ID>
DB13780

> <DATABASE_NAME>
drugbank

> <SMILES>
[OH-].[Al+3].CC(C)(OC1=CC=C(Cl)C=C1)C([O-])=O.CC(C)(OC1=CC=C(Cl)C=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C10H11ClO3.Al.H2O/c2*1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;;/h2*3-6H,1-2H3,(H,12,13);;1H2/q;;+3;/p-3

> <INCHI_KEY>
USWVMPGQVYZHCA-UHFFFAOYSA-K

> <FORMULA>
C20H21AlCl2O7

> <MOLECULAR_WEIGHT>
471.26

> <EXACT_MASS>
470.0479719

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
20.36640480897383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
aluminium(3+) ion bis(2-(4-chlorophenoxy)-2-methylpropanoate) hydroxide

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
2.899132663333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371714635353701

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918685822771005

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
63.454900000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion bis(2-(4-chlorophenoxy)-2-methylpropanoate) hydroxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13780

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aluminium clofibrate

> <SYNONYMS>
Aluminium clofibrate; Aluminum clofibrate

$$$$