70674164
  -OEChem-05102415522D

 58 57  0     1  0  0  0  0  0999 V2000
    5.1350   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 48  1  0  0  0  0
 11  2  1  6  0  0  0
  2 57  1  0  0  0  0
  3 15  1  0  0  0  0
  3 58  1  0  0  0  0
  4 15  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
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 19  2  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70674164

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkAKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,7S,8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,7S,8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,7<I>S</I>,8<I>E</I>,10<I>Z</I>,13<I>Z</I>,15<I>E</I>,19<I>Z</I>)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,7S,8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,7S,8E,10Z,13Z,15E,19Z)-7,17-bis(oxidanyl)docosa-5,8,10,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,7S,8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
JBRPFYYLEQERPG-CZSWYOLFSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
360.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\CC(/C=C/C=C\C/C=C\C=C\[C@H](/C=C\CCCC(=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>
8  1  3
11  2  6

$$$$