Mrv1572004261616492D          

 25 25  0  0  0  0            999 V2000
   -2.2243    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    6.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 23  6  1  0  0  0  0
 24 10  1  0  0  0  0
 25 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM039489

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC(O)=O)=C(\[H])C\C([H])=C(/[H])CC1OC1CC

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4+,12-10+

> <INCHI_KEY>
HKSDVVJONLXYKL-QGCGKJESSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.435

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.403339106633915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.121958232666666

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167284182333

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20475193077682

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
88.0397

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
15(16)-EpODE

$$$$