LMFA01030812
  Mrv1652303312018252D          

 20 19  0  0  0  0            999 V2000
   17.1321    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8425    5.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1321    6.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4167    5.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7007    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9848    5.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2689    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5530    5.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8371    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    5.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6895    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735    5.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417    5.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    5.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    5.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109621

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-12H,2-8,13-17H2,1H3,(H,19,20)/b10-9-,12-11+

> <INCHI_KEY>
HACBQSMIIGXKGA-XAZJVICWSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.452

> <EXACT_MASS>
280.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.46329849557811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E,9Z)-octadeca-7,9-dienoic acid

> <ALOGPS_LOGP>
7.15

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922495112037064

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-7,cis-9-cctadecadienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109621

> <GENERIC_NAME>
(7E,9Z)-7,9-Octadecadienoic Acid

$$$$