Mrv1572004261616502D          

 36 35  0  0  0  0            999 V2000
   -0.6039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27  3  1  0  0  0  0
 28  4  1  0  0  0  0
 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM039497

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3+,9-7+,10-8+,15-13+,16-14+

> <INCHI_KEY>
FFXKPSNQCPNORO-BUWCKPMYSA-N

> <FORMULA>
C22H34O4

> <MOLECULAR_WEIGHT>
362.51

> <EXACT_MASS>
362.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.29337917355029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.6527643503333325

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.878908014274433

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885498413904444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1445740165922

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
113.30359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
19,20-DiHDPA

$$$$