Mrv1718010261720022D          

 54 53  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -2.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337   -0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -2.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -2.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0144   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441    0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    1.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8205    1.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5112    0.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    0.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664    2.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961    1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    1.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1578    2.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8808    3.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5106    3.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5020    2.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8723    3.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8737    4.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    5.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    4.3461    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  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 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>
DBMET01593

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(O)C(\[H])=C(/[H])\C(\[H])=C(\[H])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/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+

> <INCHI_KEY>
KGIJOOYOSFUGPC-XTDASVJISA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37907579928689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.865306513915215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.584101629727195

> <JCHEM_PKA_STRONGEST_BASIC>
-1.545515302673174

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hete

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01593

> <NAME>
5-HETE

> <UNII>
92JQY74TBX

$$$$