1241
  Mrv1909 09161922272D          

 19 19  0  0  0  0            999 V2000
    3.3275   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709    2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -4.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02785

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(OCCCC(C)(C)C(O)=O)C=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-11-5-6-12(10-16)9-13(11)19-8-4-7-15(2,3)14(17)18/h5-6,9,16H,4,7-8,10H2,1-3H3,(H,17,18)

> <INCHI_KEY>
QTBNDWGXAYVPOX-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.88074376690651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[5-(hydroxymethyl)-2-methylphenoxy]-2,2-dimethylpentanoic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.1088726673333342

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.989039622732784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.319723620587404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8035941610169273

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
73.5938

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-(hydroxymethyl)-2-methylphenoxy]-2,2-dimethylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02785

> <NAME>
Gemfibrozil M1 Metabolite

> <UNII>
3XR748SU0W

$$$$