Mrv1652310211603492D          

 27 26  0  0  0  0            999 V2000
    4.2868    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4454    0.0000 O   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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12990

> <DATABASE_NAME>
drugbank

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCOC(CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-

> <INCHI_KEY>
VOGXDRFFBBLZBT-AAQCHOMXSA-N

> <FORMULA>
C24H38O3

> <MOLECULAR_WEIGHT>
374.565

> <EXACT_MASS>
374.282095084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.49543309894075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaen-1-yloxy]butanoic acid

> <ALOGPS_LOGP>
7.14

> <JCHEM_LOGP>
7.321208752

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2587791443990906

> <JCHEM_PKA_STRONGEST_BASIC>
-4.214697817123082

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
121.18759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaen-1-yloxy]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12990

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Icosabutate

> <SYNONYMS>
Icosabutate

$$$$