5280745
  -OEChem-05072411302D

 57 56  0     1  0  0  0  0  0999 V2000
   12.9292    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0632    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 51  1  0  0  0  0
  2 14  1  0  0  0  0
  2 52  1  0  0  0  0
 18  3  1  6  0  0  0
  3 55  1  0  0  0  0
  4 21  1  0  0  0  0
  4 57  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  2  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  2  0  0  0  0
 24 54  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkAOIbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyeicosa-6,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>,6<I>Z</I>,8<I>E</I>,10<I>E</I>,12<I>R</I>,14<I>Z</I>)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,6Z,8E,10E,12R,14Z)-5,12,20-tris(oxidanyl)icosa-6,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyeicosa-6,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PTJFJXLGRSTECQ-PSPARDEHSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
352.22497412

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
352.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O)CCO

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.22497412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
18  3  6

$$$$