Mrv0541 02231220562D          

 22 21  0  0  0  0            999 V2000
   18.1098   -7.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3953   -6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6808   -7.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9664   -6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2519   -7.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5374   -6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8229   -7.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1084   -6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3940   -7.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6795   -6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9650   -7.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6795   -5.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3953   -5.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6808   -5.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8242   -6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5388   -7.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2532   -6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2532   -5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9677   -5.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9677   -4.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6822   -4.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6822   -3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15  1  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  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
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006940

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C=C/C(CCCCCCCC(O)=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+

> <INCHI_KEY>
JGUNZIWGNMQSBM-ZJHFMPGASA-N

> <FORMULA>
C18H32O4

> <MOLECULAR_WEIGHT>
312.4443

> <EXACT_MASS>
312.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.48512991923396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.640401104666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712374047588172

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745143435034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236807609084804

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
91.3845

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9(S)-hpode

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006940

> <GENERIC_NAME>
9(S)-HPODE

$$$$