Mrv1652304032019092D          

 24 23  0  0  0  0            999 V2000
    9.1505   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5568   -0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0297    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -0.1744    0.0000 C   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
  2  4  2  0  0  0  0
  1  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  2  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  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063578

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,16-17H,2-8,11-15,18-21H2,1H3,(H,23,24)/b10-9-,17-16-

> <INCHI_KEY>
ILJOFPXBYTXXCP-PWTUJKELSA-N

> <FORMULA>
C22H40O2

> <MOLECULAR_WEIGHT>
336.56

> <EXACT_MASS>
336.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.22167653453158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,13Z)-docosa-6,13-dienoic acid

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
8.200151454333335

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821319747302

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
106.9228

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,13Z)-docosa-6,13-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063578

> <GENERIC_NAME>
5Z,13Z-Docosadienoic acid

$$$$