Mrv1652304202019362D          

 21 21  0  0  0  0            999 V2000
   20.4702  -13.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7557  -13.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7557  -12.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9295  -13.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2151  -13.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6440  -13.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5006  -13.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3585  -13.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7861  -13.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0413  -11.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0729  -13.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0717  -13.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3268  -12.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0729  -12.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3573  -13.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6124  -11.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7874  -11.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6428  -13.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6428  -14.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9283  -13.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1999  -11.1141    0.0000 O   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 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  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 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  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>
BMDB0010200

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/CC1OC1C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-

> <INCHI_KEY>
BKKGUKSHPCTUGE-OOHFSOINSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.092547584542004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.121958232666666

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167284180836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2070915337320205

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
88.0397

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010200

> <GENERIC_NAME>
A-12(13)-EpODE

$$$$