Mrv1652309272007412D          

 20 19  0  0  0  0            999 V2000
   -3.7393   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5958   -0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826    0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -0.1932    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
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 15  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012858

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

> <INCHI_KEY>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.4614

> <EXACT_MASS>
282.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.092366766057495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-octadec-9-enoic acid

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012858

> <GENERIC_NAME>
Oleic acid

$$$$