Mrv1572004271600512D          

 34 33  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    5.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    7.3145    0.0000 H   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
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25  6  1  0  0  0  0
 26  7  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041108

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/b7-6+,10-9+,13-12+,16-15+,19-18+

> <INCHI_KEY>
AVKOENOBFIYBSA-GUTOPQIJSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.512

> <EXACT_MASS>
330.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.615724654227115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoic acid

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
7.114386484333333

> <ALOGPS_LOGS>
-6.50

> <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>
110.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,7,10,13,16-Docosapentaenoic acid

> <CAS>
25182-74-5

$$$$