Mrv1652303312018212D          

 20 19  0  0  0  0            999 V2000
    6.0571    5.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    4.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    4.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2005    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6295    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3439    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7729    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4873    2.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7729    0.8407    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
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  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  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  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109619

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC\C=C\C=C/CCCCCCCCCCC(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/h4-7H,2-3,8-17H2,1H3,(H,19,20)/b5-4+,7-6-

> <INCHI_KEY>
NLGIQISOWDWGRJ-DEQVHDEQSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.452

> <EXACT_MASS>
280.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73628868052562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12Z,14E)-octadeca-12,14-dienoic acid

> <ALOGPS_LOGP>
7.11

> <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>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.51879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12Z,14E)-octadeca-12,14-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109619

> <GENERIC_NAME>
(12Z,14E)-12,14-Octadecadienoic Acid

$$$$