LMFA01030178
  Mrv1652303312018252D          

 24 23  0  0  0  0            999 V2000
   11.4648    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1820    6.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116    5.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214    5.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1313    5.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8851    6.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5884    6.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8851    7.0634    0.0000 O   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
  5  6  2  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
 11 12  2  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
 10 11  1  0  0  0  0
  1 16  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109636

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
TWSWSIQAPQLDBP-DOFZRALJSA-N

> <FORMULA>
C22H36O2

> <MOLECULAR_WEIGHT>
332.52

> <EXACT_MASS>
332.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.3694022249114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
7.4763081410000005

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292438746737

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
109.15599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosatetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109636

> <GENERIC_NAME>
Docosatetraenoic acid

$$$$