Mrv0541 02251208042D          

 26 25  0  0  0  0            999 V2000
   18.3799   -9.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654   -7.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2365   -6.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220   -6.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9510   -6.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8076   -6.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654   -6.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8076   -5.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654   -5.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0931   -4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3799   -4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3786   -5.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3799   -4.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3786   -6.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0944   -3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6641   -6.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0944   -2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6641   -7.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3786   -7.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3786   -8.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0931   -9.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8076   -8.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220   -9.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2365   -8.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9510   -9.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654   -8.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006322

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-23H2,1H3,(H,25,26)/b7-6-,10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
VENRYLMOFDSSDJ-WMPRHZDHSA-N

> <FORMULA>
C24H38O2

> <MOLECULAR_WEIGHT>
358.5573

> <EXACT_MASS>
358.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.2921793187308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoic acid

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
8.003523814333333

> <ALOGPS_LOGS>
-6.83

> <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>
119.4746

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006322

> <GENERIC_NAME>
Tetracosapentaenoic acid (24:5n-6)

$$$$