LMFA01031059
  Mrv1652303312018252D          

 20 19  0  0  0  0            999 V2000
   -0.3551   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7974   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5132   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2291   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9449   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6608   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3766   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0924   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8083   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5241   -0.2051    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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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>
BMDB0109624

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C\C=C/CCCCCCCCC(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/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6+,9-8-

> <INCHI_KEY>
GKJZMAHZJGSBKD-MUIOLIGRSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.452

> <EXACT_MASS>
280.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.43507040814812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10Z,12E)-octadeca-10,12-dienoic acid

> <ALOGPS_LOGP>
7.10

> <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>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z,12E)-octadeca-10,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109624

> <GENERIC_NAME>
10Z,12E-Octadecadienoic acid

$$$$