Mrv1652305052023202D          

 20 19  0  0  0  0            999 V2000
   -2.5369    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    5.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    6.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    1.6005    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  2  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109622

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-11H,2-7,12-17H2,1H3,(H,19,20)/b9-8+,11-10-

> <INCHI_KEY>
QJKCKUNKNNYJNS-OCBXPSTGSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.452

> <EXACT_MASS>
280.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48172356510987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z,10E)-octadeca-8,10-dienoic acid

> <ALOGPS_LOGP>
7.12

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292456255931

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z,10E)-octadeca-8,10-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109622

> <GENERIC_NAME>
(8E,10Z)-8,10-Octadecadienoic Acid

$$$$