53848655
  -OEChem-05072400302D

 55 54  0     1  0  0  0  0  0999 V2000
    9.7942   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 47  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  3  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  2  3  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  3  0  0  0
 19 51  1  0  0  0  0
 20 22  2  3  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53848655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEgAAIkAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(11S)-11-hydroxyicosa-5,7,9,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(11S)-11-hydroxyeicosa-5,7,9,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(11<I>S</I>)-11-hydroxyicosa-5,7,9,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(11S)-11-hydroxyicosa-5,7,9,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(11S)-11-oxidanylicosa-5,7,9,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(11S)-11-hydroxyeicosa-5,7,9,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-11,14,17,19,21H,2-5,12-13,15-16,18H2,1H3,(H,22,23)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GOERIQVFVRGONS-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
320.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCCC(C=CC=CC=CCCCC(=O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  12  1
14  17  1
19  21  1
20  22  1

$$$$