Mrv1909 02102020382D          

 21 20  0  0  0  0            999 V2000
    2.8579    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  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
M  END
> <DATABASE_ID>
DB07302

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1

> <INCHI_KEY>
NPDSHTNEKLQQIJ-UINYOVNOSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9952718944078114

> <JCHEM_AVERAGE_POLARIZABILITY>
37.228152858699104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677864657474

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745528848431

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759708475080179

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07302

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9(S)-HODE

> <SYNONYMS>
(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid; 9S-Hode; alpha-Dimorphecolic acid

$$$$