Mrv1652305052017402D          

 24 23  0  0  0  0            999 V2000
 9996.5082 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2230 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9379 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6529 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3678 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0835 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9085 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6220 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3377 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1627 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8783 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5940 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3076 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0253 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.7390 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7934 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0786 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3635 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6486 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9338 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2190 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5019 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7870 9998.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5019 9999.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109678

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9-

> <INCHI_KEY>
HVGRZDASOHMCSK-HZJYTTRNSA-N

> <FORMULA>
C22H40O2

> <MOLECULAR_WEIGHT>
336.56

> <EXACT_MASS>
336.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20848976705805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13Z,16Z)-docosa-13,16-dienoic acid

> <ALOGPS_LOGP>
8.54

> <JCHEM_LOGP>
8.200151454333335

> <ALOGPS_LOGS>
-7.08

> <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>
106.92279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,16-docosadienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109678

> <GENERIC_NAME>
Docosadienoate (22:2n6)

$$$$