Mrv0541 02231219572D          

 21 20  0  0  1  0            999 V2000
   16.0583  -10.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3425  -15.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6280  -14.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0583   -9.8216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7727   -9.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4872   -9.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7714  -12.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7714  -13.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4859  -11.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2016   -9.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0571  -13.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4859  -11.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9161   -9.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0571  -14.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2003  -10.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6306   -9.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3425  -14.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3437   -9.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2003   -9.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6293   -9.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9149   -9.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06926

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC[C@H](O)\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>
HNICUWMFWZBIFP-IRQZEAMPSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9903625615280135

> <JCHEM_AVERAGE_POLARIZABILITY>
37.261982452500305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677909269454

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881674023842

> <JCHEM_PKA_STRONGEST_BASIC>
-1.575970600965933

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06926

> <DRUG_GROUPS>
experimental

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

$$$$