LMFA01030302
  Mrv1652303312018222D          

 20 19  0  0  0  0            999 V2000
   17.0442    5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7544    5.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0442    6.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3286    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6128    5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8969    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1811    5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4654    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7495    5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3178    5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8861    5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1703    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386    5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911    5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109620

> <DATABASE_NAME>
bmdb

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

> <INCHI_KEY>
JVDHPAUNFBGCFT-CWWKMNTPSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.452

> <EXACT_MASS>
280.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.90677344785755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12Z,15Z)-octadeca-12,15-dienoic acid

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.27

> <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>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12Z,15Z)-octadeca-12,15-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109620

> <GENERIC_NAME>
(12Z,15Z)-12,15-Octadecadienoic Acid

$$$$