6442778
  -OEChem-10261720023D

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   -1.6676   -0.1573   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    0.0725   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9714    0.9174    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    1.4666   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    0.2653   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5708    2.3364    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -0.5688   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -0.4925    2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   -2.1782   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -1.6576   -2.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -2.7888    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -1.5804    2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -3.2339   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -3.5073    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    3.5367    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    0.7990    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6713    0.1898   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908    0.8995    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2531   -1.9856   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2963   -0.3366    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661    0.6306   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -0.1440    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5835    2.7039    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.7352    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   -0.2567   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01599

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-

> <INCHI_KEY>
PPCHNRUZQWLEMF-XBOCNYGYSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.914227245927584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.200452284

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.365538512332495

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772150477412

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3267137646609193

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.6235

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-hete

> <JCHEM_VEBER_RULE>
0

$$$$