35028620
  -OEChem-05072405352D

 55 54  0     1  0  0  0  0  0999 V2000
    6.8671   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.6550    0.0000 C   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
    9.4651   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    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
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8450    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
   10.3312    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3450    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
    6.3301   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.9650    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
    5.5335    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.8200    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
   10.8681   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1 35  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
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  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  2  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  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 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35028620

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQAAQAAEwAAIAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z,14Z,17S)-17-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z,17S)-17-hydroxyeicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>,17<I>S</I>)-17-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z,14Z,17S)-17-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z,14Z,17S)-17-oxidanylicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z,17S)-17-hydroxyeicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OPPIPPRXLIDJKN-LNRPRRCASA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
320.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[C@@H](C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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>
4

> <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>
4  1  5

$$$$