Mrv0541 02231218532D          

 22 21  0  0  0  0            999 V2000
   -1.2344    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0478   -0.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    0.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6506   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  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  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  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
 15 18  2  0  0  0  0
 16 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
M  END
> <DATABASE_ID>
DB04557

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
YZXBAPSDXZZRGB-DOFZRALJSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9934398552870817

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19605148359834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
6.587170811

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
99.95399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04557

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00409

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Arachidonic Acid

$$$$