9966861
  -OEChem-10261720023D

 55 54  0     1  0  0  0  0  0999 V2000
    2.9989    0.8182    2.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.3355    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    2.5676    2.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.1451   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    0.5257    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    0.7924   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    0.2623    1.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6128    2.3206   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    2.9144   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -1.2038    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.7749    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    1.2104    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    1.8229   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    1.8167    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    1.2005   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -3.1923    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.5388   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    0.1472   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -3.0071    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -3.7678    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.9914   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -3.0427   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.6396    2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -0.9443   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    0.4103   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    1.5853    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.0109    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.4378   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.4471   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    0.8177    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    2.6912   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    2.6775   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    2.5985   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    4.0076   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794    2.6024   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -1.8317    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    0.6418    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -1.1296    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    0.1254    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    1.3631    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    1.7473   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    2.8983   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    1.3638    3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    2.8897    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    1.6390   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -3.8167    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -0.0689   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.4037   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -0.2040   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -3.5186    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.0056    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -4.8431    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -2.2072   -3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -4.0331   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    0.2378    2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  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
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01606

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JSFATNQSLKRBCI-USWFWKISSA-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])=C(\[H])C(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(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>
JSFATNQSLKRBCI-USWFWKISSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21529446421613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677863984817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772015121311

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706768920925

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.46949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hete

> <JCHEM_VEBER_RULE>
0

$$$$