70698744
  -OEChem-04192412572D

 54 53  0     1  0  0  0  0  0999 V2000
   11.1972    4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9400    0.0000 O   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   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0600    0.0000 C   0  0  3  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
    6.8671    1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5600    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
   10.3312    3.0600    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
    8.5991    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
    6.0010    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5600    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
    5.1350    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4400    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
    2.7924   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.5226    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
    3.6150   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    3.9774    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
   10.8681    2.7500    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
    4.0135    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4400    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
    6.0010    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.2500    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
    5.1350    0.4400    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
   11.1972    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 52  1  0  0  0  0
  2  9  1  0  0  0  0
  2 53  1  0  0  0  0
  3 23  1  0  0  0  0
  3 54  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 18  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 37  1  0  0  0  0
 13 19  2  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  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
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70698744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkAKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,10E,14Z,16E)-12,18-dihydroxyicosa-5,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,10E,14Z,16E)-12,18-dihydroxyeicosa-5,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,10<I>E</I>,14<I>Z</I>,16<I>E</I>)-12,18-dihydroxyicosa-5,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,10E,14Z,16E)-12,18-dihydroxyicosa-5,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,10E,14Z,16E)-12,18-bis(oxidanyl)icosa-5,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,10E,14Z,16E)-12,18-dihydroxyeicosa-5,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-2-18(21)14-11-9-12-16-19(22)15-10-7-5-3-4-6-8-13-17-20(23)24/h4-7,9-12,14-15,18-19,21-22H,2-3,8,13,16-17H2,1H3,(H,23,24)/b6-4-,7-5-,12-9-,14-11+,15-10+

> <PUBCHEM_IUPAC_INCHIKEY>
HIFJAIFWUBZVMA-CJNYYIDWSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

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

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
7  1  3
9  2  3

$$$$