Mrv1652305221920582D          

 23 23  0  0  0  0            999 V2000
   -0.3829    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  4  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 12 15  1  4  0  0  0
 13 16  1  4  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022920

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC=CCC=CCC1OC1CC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)

> <INCHI_KEY>
DBWQSCSXHFNTMO-UHFFFAOYSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.549216366958724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[3-(undeca-2,5-dien-1-yl)oxiran-2-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
6.25

> <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>
4.460725440501144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207091544372091

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.35829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[3-(undeca-2,5-dien-1-yl)oxiran-2-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022920

> <GENERIC_NAME>
8,9-Epoxyeicosatrienoic acid

$$$$