53481471
  -OEChem-10261720023D

 55 54  0     1  0  0  0  0  0999 V2000
    0.8770    0.8285    2.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    0.8413    1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    0.5101   -0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -2.6934   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -2.4408   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -1.7435    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -3.4270   -2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -2.0025    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -3.1338   -4.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -1.4116    2.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.4189    2.2256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7031    2.1301   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    3.0144   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    1.8344    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -0.9152    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    3.3188   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.2488   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -0.8651   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    2.9775   -1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -1.1164    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    1.4038   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    0.0747   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    0.9860    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -3.7232    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -2.6497    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -1.4189   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -2.4914   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -1.8788    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.7079    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -3.3696   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -4.4508   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -2.7188    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -2.1261   -4.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -3.8479   -4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -3.2133   -4.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.6582    3.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    1.1811   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    2.6099   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.1977    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    3.9768    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    2.5809    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    2.7832    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    1.3225    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    3.8662   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -1.1206    3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    1.6321    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    2.9906    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -1.8250   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -0.5299   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    3.2857   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.4902    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    1.9357   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -0.3784   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.4418    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    0.3066    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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
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  5  7  1  0  0  0  0
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  6  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01596

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SAKQICHVWOJSNI-BWWNDVLWSA-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])(O)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/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b8-6-,9-7-,16-13-,17-14-

> <INCHI_KEY>
SAKQICHVWOJSNI-BWWNDVLWSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.01613929104697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.512267204

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.982101109561185

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197719174678

> <JCHEM_PKA_STRONGEST_BASIC>
-1.931829051623478

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.31549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$