131769809
  -OEChem-05302104332D

 57 56  0     1  0  0  0  0  0999 V2000
    8.5991   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 41  1  0  0  0  0
  2 21  1  0  0  0  0
  2 57  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 21  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 42  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131769809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBAAAQAAUAAEwAAIkAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,8<I>Z</I>,10<I>Z</I>,13<I>Z</I>,16<I>Z</I>,19<I>Z</I>)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,8Z,10Z,13Z,16Z,19Z)-7-oxidanyldocosa-4,8,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15-

> <PUBCHEM_IUPAC_INCHIKEY>
OZXAIGIRPOOJTI-VLGMZSPHSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
344.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(C/C=C\CCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  3

$$$$
