57685064
  -OEChem-05072415422D

 58 57  0     1  0  0  0  0  0999 V2000
    9.4651    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 33  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  0  0  0  0
  3 26  1  0  0  0  0
  3 58  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 21  2  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 26  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  2  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57685064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgJFBIAAQAAUAAEwAAJkAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,12<I>E</I>,14<I>E</I>,17<I>R</I>,19<I>Z</I>)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7Z,10Z,12E,14E,17R,19Z)-16,17-bis(oxidanyl)docosa-4,7,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,10-15,18,20-21,23-24H,2,4,9,16-17,19H2,1H3,(H,25,26)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RHERWTKCXOXCNX-NOLRWBKGSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
360.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

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

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <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>
5  1  6
6  2  3

$$$$