101925465
  -OEChem-10261720023D

 55 54  0     1  0  0  0  0  0999 V2000
   -1.7360    2.8715    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    0.3232    0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -0.2394   -2.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -0.9933   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    0.0564   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -2.3186   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    1.3859   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -3.3373   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132    2.4427   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    0.7324   -1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661    1.2146   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -3.8683   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.7374   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -3.5835    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    2.6380   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    2.1271    1.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0104    3.0070    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -2.9479    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -0.8521    2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    1.6890    2.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -1.7298    1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    0.4360    2.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.2092   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761   -1.1750   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -0.5949   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    0.2349    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409   -0.3392   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966   -2.7439   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -2.1076    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    1.7764   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    1.2151   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -3.6564   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577    2.1157   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387    3.3797   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3390    2.6419    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.3495   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -0.2863   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    0.5158   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    1.1439   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -4.6004   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.1239    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    1.7611   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -4.5593    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -3.0563    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    3.3998   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    1.2720    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    4.0674    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -3.5187    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -0.6744    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.3660    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    2.4943    2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.3819    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.3311    3.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    3.1689    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888   -0.0040   -0.1726 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
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 13 23  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
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 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
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 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01594

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13-,17-14-

> <INCHI_KEY>
RXLAEFPIBOZBTL-UNXCDKAXSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.997690990501106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-7-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.512267204

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.982101060256337

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.583977165582159

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9318291490468735

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.3155

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,14Z)-7-hydroxyicosa-5,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$