Mrv1718010261720022D          

 54 53  0  0  0  0            999 V2000
    4.0954    5.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    6.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    6.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    4.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    4.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    6.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528    6.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    4.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    4.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    1.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    1.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -0.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -0.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    1.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    1.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -0.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -0.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    0.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    1.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01609

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(/[H])C([H])(O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14-

> <INCHI_KEY>
KATOYYZUTNAWSA-ZMTMACIGSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34602235233397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.72081997446193

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.491227766154946

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087138346993122

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01609

> <NAME>
9-HETE

$$$$