Mrv1652307171819472D          

 22 21  0  0  0  0            999 V2000
    1.9877    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423    3.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    2.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    2.9366    0.0000 H   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  2  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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062539

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCC)=C(/[H])CCCCCCCCCCCCC(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/h4-5H,2-3,6-17H2,1H3,(H,19,20)/b5-4-

> <INCHI_KEY>
JQBJOWDLTJOBRO-PLNGDYQASA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.468

> <EXACT_MASS>
282.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.39352387222969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14Z)-octadec-14-enoic acid

> <ALOGPS_LOGP>
7.67

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.40219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14Z)-octadec-14-enoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062539

> <GENERIC_NAME>
14Z-octadecenoic acid

$$$$