Mrv1652303312018212D          

 20 19  0  0  0  0            999 V2000
   -5.4446    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7014   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1590   -0.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    0.8374    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  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
 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  2  0  0  0  0
  1 20  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109616

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C\CC\C=C\CCCCCCCCCC(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/h3-4,7-8H,2,5-6,9-17H2,1H3,(H,19,20)/b4-3+,8-7+

> <INCHI_KEY>
HHELYEVVXBEXIZ-DYWGDJMRSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.452

> <EXACT_MASS>
280.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.88338465546048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11E,15E)-octadeca-11,15-dienoic acid

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E,15E)-octadeca-11,15-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109616

> <GENERIC_NAME>
(11E,15E)-11,15-Octadecadienoic Acid

$$$$