1241
  Mrv1909 09161922402D          

 19 19  0  0  0  0            999 V2000
    4.2793   -0.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    2.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -4.1650    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
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02786

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9,16H,5-7H2,1-4H3,(H,17,18)

> <INCHI_KEY>
VJICDPYDJADQNH-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.786131250175664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
4.086078502333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.400989880649783

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2522557156313345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.823302662154459

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
73.80000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02786

> <NAME>
Gemfibrozil M2 Metabolite

> <UNII>
Q78ZH02Q2F

$$$$