53481450
  -OEChem-10261720023D

 55 54  0     1  0  0  0  0  0999 V2000
   -1.3368    0.3601    2.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403   -1.0697    0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.8354   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -2.1880   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -2.2977    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -1.5981   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -2.9717    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -2.3447   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -3.1534    2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    1.4679   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    2.7288    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -1.9270   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -0.5773   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    0.6942    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    3.5519   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    0.6644    1.5305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9363    2.3495   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.6839    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    3.3824   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.1375    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    2.1538    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    2.9059    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -0.4747   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -3.1864   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.5768   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -1.2939    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -2.8589    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -1.5258   -3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.5623   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -3.9538    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -2.3778    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -3.3423   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -3.7807    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -2.1876    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -3.6344    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.7540   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    0.8021   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    3.3665    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    2.4554    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -2.5921   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    0.0791   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481   -0.0778   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    1.3653    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    0.3158    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    4.3188   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    0.2548    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    2.0327   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    1.4659   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -1.2145    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    4.0317   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -0.2567    2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270    2.6587    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    3.9670    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    0.8442    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437   -1.8286    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 54  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  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  2  0  0  0  0
  8 32  1  0  0  0  0
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  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
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 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01595

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZUOCVLADVGGUGH-OVMCANAPSA-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])(O)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/c1-2-3-4-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b7-6-,9-8-,16-13-,17-14-

> <INCHI_KEY>
ZUOCVLADVGGUGH-OVMCANAPSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.97651663821033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-10-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
5.512267204

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.052211833402424

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771923097506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9011626266450277

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.31549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,14Z)-10-hydroxyicosa-5,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$