6442740
  -OEChem-10261720023D

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    3.8439    0.9871   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.4845   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    2.0827   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -2.7507   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574    2.3084    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -3.0183    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6617   -2.0771    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    0.3705   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    0.0954   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    1.8711   -1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -2.1314    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    2.2484    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    2.7084   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    0.2439    2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -1.1495    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    2.1628    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    1.2712    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407   -0.5987   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.4122    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.9626   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    1.2725   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -1.7363   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -1.0965   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879    3.0203   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190    1.8495   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -3.4905   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    3.1636    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    2.5173    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    1.4381    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -1.6239    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -3.9813    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.3838   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4043   -0.0218   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -2.3929   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -1.0534   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2851   -0.1721    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    2.3138   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -3.0809    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01600

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-

> <INCHI_KEY>
OPPIPPRXLIDJKN-JPURVOHMSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00484816971378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
5.200452284

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.444729922540997

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197721762113055

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2920754675696142

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.62349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hete

> <JCHEM_VEBER_RULE>
0

$$$$