243
  Mrv0541 02241213052D          

 22 21  0  0  0  0            999 V2000
   -4.9225    0.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -1.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0987   -2.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -2.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 22  1  1  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06926

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CCCCC)\C=C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1

> <INCHI_KEY>
InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53527847543436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
296.23514489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
296.4449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.79567790926945

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881674023842

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706009659333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hode

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06926

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

$$$$