Mrv0541 02231219582D          

 21 20  0  0  0  0            999 V2000
   24.1800  -19.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8946  -18.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4642  -14.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7511  -16.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0366  -15.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7511  -16.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0366  -14.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4656  -17.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3221  -14.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4656  -18.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0352  -13.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3208  -13.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7497  -13.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6062  -13.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3221  -13.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1800  -18.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4642  -13.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8917  -13.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6076  -13.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1787  -13.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8932  -13.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0152290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)\C=C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+

> <INCHI_KEY>
JHXAZBBVQSRKJR-BSZOFBHHSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.073522142850926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.602404215333333

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167284021987

> <JCHEM_PKA_STRONGEST_BASIC>
-4.577074788947507

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
89.13689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-Oxo-ODE

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0152290

> <GENERIC_NAME>
13-oxo-ode

$$$$