20839325
  -OEChem-10261720023D

 55 54  0     1  0  0  0  0  0999 V2000
    0.3097    4.9554    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9672   -0.4827    0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9724   -1.6363   -1.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    2.7096    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    2.5329   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    3.6520    0.2963 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1217    1.5743    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    3.7805    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    1.3511   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    0.1464   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -0.5681   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    0.0530   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443   -1.1831   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -0.1905    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -0.3448   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -1.9254   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -2.3031    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.3954   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -3.1066    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -2.7843    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -1.8142    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -2.1722    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002   -0.8487   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.7301    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    3.1106    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    3.5089   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    2.1560   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    3.2809   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    0.6399    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.0028    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    4.4480    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    2.8086    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    4.2190    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    2.2229   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    0.1097   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.6613   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.2606   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -0.1788    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    1.1457   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    5.5094   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -1.0420   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -1.8067   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661    0.8950    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084   -0.5162    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    0.2519   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -1.7805    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -3.3198   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -2.4053    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.6117   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -3.1333   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -4.1266    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -3.2797    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1 40  1  0  0  0  0
  2 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01598

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_KEY>
XFUXZHQUWPFWPR-TWVHMNNTSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.97574806271716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-19-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
5.122498554

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.759137070540817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772008812503

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5919536136356913

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.7005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-hete

> <JCHEM_VEBER_RULE>
0

$$$$