Mrv1652305052023212D          

 20 19  0  0  0  0            999 V2000
    3.8661   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7239    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1529    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8673    2.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1529    1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109629

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/b4-3+,8-7+,10-9-

> <INCHI_KEY>
WTMLOMJSCCOUNI-XNDKIOOZSA-N

> <FORMULA>
C18H30O2

> <MOLECULAR_WEIGHT>
278.436

> <EXACT_MASS>
278.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.765710236189534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,11E,15E)-octadeca-9,11,15-trienoic acid

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
6.059955137666666

> <ALOGPS_LOGS>
-6.03

> <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>
89.63539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,11E,15E)-octadeca-9,11,15-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109629

> <GENERIC_NAME>
9Z,11E,15E-Octadecatrienoic acid

$$$$