Mrv1572004221605272D          

 34 36  0  0  0  0            999 V2000
    1.4165    7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    6.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    5.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634    6.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    4.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    4.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508    4.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    4.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    7.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    5.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    6.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    6.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    5.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    7.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    7.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    5.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    5.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26  5  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27  6  1  0  0  0  0
 27 25  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 24  2  0  0  0  0
 30 24  1  0  0  0  0
 31 25  2  0  0  0  0
 32 25  1  0  0  0  0
 33 22  1  0  0  0  0
 33 26  1  0  0  0  0
 34 23  1  0  0  0  0
 34 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09006

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(OC(C)(CC)C(O)=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)

> <INCHI_KEY>
BMOVQUBVGICXQN-UHFFFAOYSA-N

> <FORMULA>
C28H36O6

> <MOLECULAR_WEIGHT>
468.59

> <EXACT_MASS>
468.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.23575544784027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{1-[4-(1-carboxy-1-methylpropoxy)phenyl]cyclohexyl}phenoxy)-2-methylbutanoic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
7.210815283666667

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.002158565474649

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3984363919702276

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6151370882682805

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
139.87210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clinofibrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clinofibrate

> <SYNONYMS>
Clinofibrate

> <INTERNATIONAL_BRANDS>
Lipoclin; Lipofibrate; Prinmate

$$$$