56848720
  -OEChem-04262413242D

 54 53  0     1  0  0  0  0  0999 V2000
   10.3312    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    2.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    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
    6.8671   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7750    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
    3.6150    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 39  1  0  0  0  0
  6  2  1  1  0  0  0
  2 40  1  0  0  0  0
  3 17  1  0  0  0  0
  3 54  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 22  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56848720

> <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>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgJFBIAAQAAUAAEwAAJkAKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z,13E,15E,17S,18S)-17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,13E,15E,17S,18S)-17,18-dihydroxyeicosa-5,8,11,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,13<I>E</I>,15<I>E</I>,17<I>S</I>,18<I>S</I>)-17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z,13E,15E,17S,18S)-17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z,13E,15E,17S,18S)-17,18-bis(oxidanyl)icosa-5,8,11,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,13E,15E,17S,18S)-17,18-dihydroxyeicosa-5,8,11,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,12-10+,16-14+/t18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WYCMUVNNXSREQB-PQUTTWIHSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]([C@H](/C=C/C=C/C=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>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
5  1  6
6  2  5

$$$$