16042541
  -OEChem-05302104302D

 58 57  0     1  0  0  0  0  0999 V2000
    6.0010   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -2.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0632   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513   -4.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713   -3.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 51  1  0  0  0  0
  7  2  1  6  0  0  0
  2 54  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  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 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 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 21  2  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 26  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16042541

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBAAAQAAUAAEwAAIkAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7Z,10R,11E,13E,15Z,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10R,11E,13E,15Z,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>Z</I>,10<I>R</I>,11<I>E</I>,13<I>E</I>,15<I>Z</I>,17<I>S</I>,19<I>Z</I>)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7Z,10R,11E,13E,15Z,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7Z,10R,11E,13E,15Z,17S,19Z)-10,17-bis(oxidanyl)docosa-4,7,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10R,11E,13E,15Z,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CRDZYJSQHCXHEG-SFVBTVKNSA-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=CC=CC(CC=CCC=CCCC(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](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>
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>
6  1  6
7  2  6

$$$$
