Mrv1718006181810582D          

 24 23  0  0  0  0            999 V2000
    2.4874    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    1.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    2.6813    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
  1 19  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14088

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/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-WMPRHZDHSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.577538424973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16Z)-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>
4.885498414345382

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14088

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Osbond acid

> <SYNONYMS>
(All-Z)-4,7,10,13,16-docosapentaenoic acid; 4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid; all-cis-docosa-4,7,10,13,16-pentaenoic acid; Docosapentaenoic acid (22n-6)

> <PRODUCTS>
HemeNatal OB plus DHA

$$$$