LMFA01030185
  Mrv1652303312018252D          

 24 23  0  0  0  0            999 V2000
   18.5234    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2379    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9524    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6669    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3815    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6669    6.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6984    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9840    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2695    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4445    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7301    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1906    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4761    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7617    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9684    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003003

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
MBMBGCFOFBJSGT-KUBAVDMBSA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.4883

> <EXACT_MASS>
328.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.626277984771455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
6.752464827666667

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8854984143453795

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
111.3892

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosahexaenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003003

> <GENERIC_NAME>
Doconexent

$$$$