MEI
  Mrv0541 02241213552D          

 20 19  0  0  0  0            999 V2000
   -3.4964   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5573    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    1.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    0.1738    0.0000 H   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
  3  5  1  0  0  0  0
  3  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  1  6  0  0  0
  9 11  1  0  0  0  0
  9 20  1  1  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
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08175

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(C)(C)CCC[C@@](C)([H])C\C=C\C(\C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1

> <INCHI_KEY>
MNYBEULOKRVZKY-ATCPXPEISA-N

> <FORMULA>
C16H28O3

> <MOLECULAR_WEIGHT>
268.3917

> <EXACT_MASS>
268.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.993483658012074

> <JCHEM_AVERAGE_POLARIZABILITY>
32.10682010743296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.103621233666666

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8168431409710015

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1404774421438475

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
80.856

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08175

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID

$$$$