Mrv2304 09122315262D          

 25 24  0  0  1  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7618    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.7586    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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
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 17 18  2  0  0  0  0
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 19 20  1  6  0  0  0
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 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18100

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O3/c1-3-5-15-18-21(23)19-16-13-11-9-7-6-8-10-12-14-17-20-22(24)25-4-2/h5-7,10-13,15-16,19,21,23H,3-4,8-9,14,17-18,20H2,1-2H3/b7-6-,12-10-,13-11-,15-5-,19-16+/t21-/m0/s1

> <INCHI_KEY>
DJYKWMOPVZGTRJ-PILRRHKESA-N

> <FORMULA>
C22H34O3

> <MOLECULAR_WEIGHT>
346.511

> <EXACT_MASS>
346.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.024028497881045066

> <JCHEM_AVERAGE_POLARIZABILITY>
41.211616736744084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoate

> <JCHEM_LOGP>
5.497140098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.720826441407528

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087088767577475

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
112.1038

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18100

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Epeleuton

> <SYNONYMS>
15(s)-hydroxy-(5z,8z,11z,13e,17z)-eicosapentaenoic acid ethyl ester; 5,8,11,13,17-eicosapentaenoic acid, 15-hydroxy-, ethyl ester, (5z,8z,11z,13e,15s,17z)-

$$$$