6439678
  -OEChem-05302104282D

 53 52  0     1  0  0  0  0  0999 V2000
    6.8671    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  1  0  0  0  0
  2 46  1  0  0  0  0
  3  9  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  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  2  0  0  0  0
  8 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6439678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEgAAIkAOIbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6E,8Z,11Z,14Z,17Z)-5-hydroxyeicosa-6,8,11,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>,17<I>Z</I>)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E,8Z,11Z,14Z,17Z)-5-oxidanylicosa-6,8,11,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E,8Z,11Z,14Z,17Z)-5-hydroxyeicosa-6,8,11,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+

> <PUBCHEM_IUPAC_INCHIKEY>
FTAGQROYQYQRHF-FCWZHQICSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
318.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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  3

$$$$
