9862886
  -OEChem-10261720023D

 55 54  0     1  0  0  0  0  0999 V2000
    1.9618    2.2321   -2.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -0.0030    1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -0.3947   -0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -2.8141   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -3.4284    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.5262   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -0.6063   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -2.2224    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -2.4851    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    1.3154   -1.5513 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1905   -1.4142   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410   -1.7054   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -3.1528    1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    2.0431   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.4654   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974    0.5604   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -0.5658    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    1.8921    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    1.7515   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    1.5848    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    2.6500    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    2.1891    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    2.5128    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -2.0381   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -3.5902   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -3.8196   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -4.2934    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    0.1065   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308    1.2251   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.2836   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.1977    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -3.0054    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -1.4461    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.6309    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -2.0821    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    0.6220   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -2.2202    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -1.8876   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596   -2.3862   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -3.9821    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -2.4325    2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -3.5443    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    2.7651    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276   -0.1810   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    0.1454   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911    0.9123   -2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    1.1782   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    1.7135   -3.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969    2.3201   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    0.6571    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    1.2663    2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    3.3700    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    3.0714    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    3.1463    2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290    0.5501    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 48  1  0  0  0  0
  2 17  1  0  0  0  0
  2 55  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01593

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$