6442739
  -OEChem-10261720023D

 55 54  0     1  0  0  0  0  0999 V2000
    2.1149   -4.1783    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    2.9410   -1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    3.9650   -2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -2.1229    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -0.5965    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -2.7604    0.1350 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1736   -0.0526    1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -2.2690   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    1.4627    2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -1.6680   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    2.8922    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -1.3590   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    2.1624    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    2.5182   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    2.5459    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -2.5090   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    0.7504   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    1.9474    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -2.0685    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -2.8322   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -0.3940    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -1.5950    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    3.2203   -1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -2.5762    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591   -2.4017    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -0.3200    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.1338    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0187   -2.5676    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -0.4871    2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -0.3464    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -2.4281   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    1.7897    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    1.8287    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    1.9292    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -1.3877   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    2.6604   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    3.9773    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -0.4916   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -1.0406   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    1.0795    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    2.4133    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -4.5517   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    2.7881    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    1.4395   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    3.4229    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -3.1016   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235    0.4584   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261    1.0328   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    2.3830    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -2.7480    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.2289    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -3.6879   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750   -0.2254    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -2.3163    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    3.4041   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 42  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
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 22 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01601

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JEKNPVYFNMZRJG-UFINWASNSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-

> <INCHI_KEY>
JEKNPVYFNMZRJG-UFINWASNSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.369481227787375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-16-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.76794360696508

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772010311794

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5881016361030094

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hete

> <JCHEM_VEBER_RULE>
0

$$$$