57369969
  -OEChem-05142410382D

 60 59  0     1  0  0  0  0  0999 V2000
   20.7235   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9914   -0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8574    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5284   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6454    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2469    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0335    1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2604    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4135    2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2604   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1 37  1  0  0  0  0
  6  2  1  1  0  0  0
  2 38  1  0  0  0  0
  3 26  1  0  0  0  0
  3 60  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  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  3  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  3  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  2  3  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  2  3  0  0  0
 21 57  1  0  0  0  0
 22 26  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  2  3  0  0  0
 23 56  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57369969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQAAQAAEwAAJAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(19<I>S</I>,20<I>R</I>)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(19S,20R)-19,20-bis(oxidanyl)docosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/t20-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FFXKPSNQCPNORO-RTWAWAEBSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
362.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
362.5

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

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.24570956

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
5

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  5
10  11  1
13  14  1
16  20  1
6  2  5
21  25  1
23  24  1

$$$$