Mrv1572004221606122D          

 32 31  0  0  0  0            999 V2000
   -2.2243    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9217   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    1.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  2  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 13  2  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25  6  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26  7  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  2  0  0  0  0
 27 19  1  0  0  0  0
 28 27  2  0  0  0  0
 29 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 16  1  0  0  0  0
 31 18  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12079

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+

> <INCHI_KEY>
ZPACYDRSPFRDHO-ROBAGEODSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.647

> <EXACT_MASS>
400.334130657

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.46562729122815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7-dimethylocta-2,6-dien-1-yl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate

> <ALOGPS_LOGP>
7.36

> <JCHEM_LOGP>
8.178618713333332

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.046777120623486

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
131.7673

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gefarnate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12079

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gefarnate

> <SYNONYMS>
Gefarnate

$$$$