Mrv1652309151721502D          

 21 20  0  0  1  0            999 V2000
    5.2477  -10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621  -11.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766  -10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910  -11.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056  -10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8200  -11.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345  -10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3595  -10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0740  -11.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7884  -10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5029  -11.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2174  -10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332  -11.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9318  -11.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6463  -10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3608  -11.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0752  -10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0753  -10.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7897  -11.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909  -12.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187  -10.9403    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
  4 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(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+

> <INCHI_KEY>
HNICUWMFWZBIFP-BSZOFBHHSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.451

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53117396068553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677909269454

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881674023842

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706009659333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.03429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0174539

> <GENERIC_NAME>
13-hode

$$$$