5280877
  -OEChem-04192422062D

 56 55  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
   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
    2.5369   -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
    3.4030   -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
   13.7953    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
   14.6613    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
   12.9292    2.7500    0.0000 C   0  0  1  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
    4.2690   -3.2500    0.0000 C   0  0  0  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
    8.5991   -1.7500    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
    8.5991   -2.7500    0.0000 C   0  0  0  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
    3.4030   -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
   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
    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
   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
    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
   12.3923    2.4400    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
    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
    7.7331   -3.8700    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
   10.0021   -0.9400    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
   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
   12.3923    1.4400    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
   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
    9.7942    1.5600    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
   17.7963    2.9400    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
 12  1  1  6  0  0  0
  1 49  1  0  0  0  0
 17  2  1  6  0  0  0
  2 54  1  0  0  0  0
  3 21  1  0  0  0  0
  3 55  1  0  0  0  0
  4 22  1  0  0  0  0
  4 56  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 19  1  0  0  0  0
 12 37  1  0  0  0  0
 13 21  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 24  2  0  0  0  0
 20 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkAOIbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenedioic 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-dihydroxyicosa-6,8,10,14-tetraenedioic acid

> <PUBCHEM_IUPAC_NAME>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenedioic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SXWGPVJGNOLNHT-VFLUTPEKSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
366.20423867

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.20423867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
17  2  6

$$$$