Mrv1718010261720022D          

 55 55  0  0  0  0            999 V2000
   -6.8427   -2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671   -1.4838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374   -2.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -2.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -1.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -0.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -0.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    0.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    0.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    1.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    2.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    0.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    0.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    3.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    3.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    3.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    3.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01602

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C1([H])OC1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-

> <INCHI_KEY>
JBSCUHKPLGKXKH-ILYOTBPNSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.47590390126244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.649173906

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840932639

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204825775212357

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.35829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-epoxyeicosatrienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01602

> <NAME>
14,15-EET

$$$$