5283157
  -OEChem-10261720023D

 55 54  0     0  0  0  0  0  0999 V2000
    6.5366    2.2112   -0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -3.0901   -2.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -2.2032   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    0.1757   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -1.2311   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    0.5430   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -1.6318   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    1.9215   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -3.0344   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    0.4626   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -3.3460    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    1.8315   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -2.3334    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   -0.7289   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    2.9801   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -1.9225    2.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    3.2855    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    3.6239   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    0.5956    1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -0.6766    2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.8947    1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.7332    2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -2.0605   -1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.2256   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.9037   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -1.2858    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -1.9550   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -0.2007   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    0.5177    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -1.5686   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -0.9046   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    1.9546   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    2.6909   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -3.8343   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    0.3517   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.4298   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -4.3896    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    1.8927   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    1.9112   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -2.7990    3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.4820    2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -0.7368   -3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -0.6199   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    3.2874   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -2.7307    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    2.5871    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922    4.2091    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016    4.4459    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7394    3.0944   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01597

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-

> <INCHI_KEY>
NNDIXBJHNLFJJP-DTLRTWKJSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.44345502523711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.150492194333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.843936486031673

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771907472209

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922622479596956

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.8827

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-hete

> <JCHEM_VEBER_RULE>
0

$$$$