Mrv0541 02241200322D          

 21 21  0  0  0  0            999 V2000
   18.2585  -12.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5440  -13.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321  -13.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321  -14.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7176  -12.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1465  -14.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7176  -12.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610  -14.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0031  -11.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5755  -14.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0031  -10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2900  -14.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886  -10.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2900  -13.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886   -9.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8295  -12.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045  -12.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741   -9.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741   -8.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597   -9.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4170  -12.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010206

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC1OC1C\C=C/C\C=C/CCCCCCCC(O)=O

> <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-OHPMOLHNSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.626270357686195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010206

> <GENERIC_NAME>
15(16)-EpODE

$$$$