Mrv0541 02231219582D          

 21 20  0  0  0  0            999 V2000
   18.8439  -16.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2743  -15.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598  -16.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7019  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9873  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4163  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2728  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1308  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5584  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8453  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2714  -16.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2714  -17.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8439  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9860  -16.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570  -18.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9860  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1294  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570  -18.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7004  -15.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4149  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  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 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004669

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+

> <INCHI_KEY>
LUZSWWYKKLTDHU-ZJHFMPGASA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.920297694841345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.62

> <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>
4.61178158194597

> <JCHEM_PKA_STRONGEST_BASIC>
-4.577074812103953

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
89.1369

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-OxoODE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004669

> <GENERIC_NAME>
9-OxoODE

> <SYNONYMS>
(10E,12Z)-9-Oxooctadeca-10,12-dienoate; (10E,12Z)-9-Oxooctadeca-10,12-dienoic acid; 9-KODE

$$$$