59385584
  -OEChem-04262421182D

 59 58  0     1  0  0  0  0  0999 V2000
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    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
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  7  1  1  6  0  0  0
  9  2  1  6  0  0  0
  2 52  1  0  0  0  0
  3 15  1  0  0  0  0
  3 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  2  0  0  0  0
 14 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 27  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59385584

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkALKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxy-docosa-5,7,10,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,5<I>E</I>,7<I>Z</I>,10<I>Z</I>,13<I>Z</I>,15<I>E</I>,17<I>R</I>,19<I>Z</I>)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-(dioxidanyl)-17-oxidanyl-docosa-5,7,10,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxy-docosa-5,7,10,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZKUDWLWHTKEJGJ-VDOHSOROSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
376.22497412

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

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

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

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.22497412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
7  1  6
9  2  6

$$$$