Mrv0541 02231218552D          

 24 23  0  0  1  0            999 V2000
    0.9098    0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6509    0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    1.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    0.5917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2661    0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    1.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -2.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -1.6457    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
  3  6  1  1  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  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
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12961

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1

> <INCHI_KEY>
VNYSSYRCGWBHLG-AMOLWHMGSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9955901314578853

> <JCHEM_AVERAGE_POLARIZABILITY>
39.514010035725704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720820347637158

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463449725928205

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2749373349576958

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
102.985

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12961

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Leukotriene B4

> <SYNONYMS>
LTB4

$$$$