Mrv1652303202019002D          

 20 19  0  0  0  0            999 V2000
   19.2651   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5506   -9.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8361   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1216   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4070   -9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6925   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9779   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2634   -9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5489   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8343   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1198   -9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6907   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9762   -9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2617   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181   -9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181   -8.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -9.4720    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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
M  END
> <DATABASE_ID>
CDB000375

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-

> <INCHI_KEY>
JIWBIWFOSCKQMA-LTKCOYKYSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.4137

> <EXACT_MASS>
276.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.10997676136738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
5.698033481

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922492763245736

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.752

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearidonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000375

> <GENERIC_NAME>
Stearidonic acid

$$$$