56847421
  -OEChem-05142405272D

 58 58  0     1  0  0  0  0  0999 V2000
   12.0263   -3.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263   -2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3923   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9647   -2.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0879   -2.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9483   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5683   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9650    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
    5.0656    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 44  1  0  0  0  0
  3 26  1  0  0  0  0
  3 58  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56847421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQACUAAEwAAIkAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7Z,10Z,14E,16Z)-18-(3-ethyloxiran-2-yl)-13-hydroxy-octadeca-4,7,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10Z,14E,16Z)-18-(3-ethyl-2-oxiranyl)-13-hydroxyoctadeca-4,7,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,14<I>E</I>,16<I>Z</I>)-18-(3-ethyloxiran-2-yl)-13-hydroxyoctadeca-4,7,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7Z,10Z,14E,16Z)-18-(3-ethyloxiran-2-yl)-13-hydroxyoctadeca-4,7,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7Z,10Z,14E,16Z)-18-(3-ethyloxiran-2-yl)-13-oxidanyl-octadeca-4,7,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10Z,14E,16Z)-18-(3-ethyloxiran-2-yl)-13-hydroxy-octadeca-4,7,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O4/c1-2-20-21(26-20)17-13-10-12-16-19(23)15-11-8-6-4-3-5-7-9-14-18-22(24)25/h3-4,7-13,16,19-21,23H,2,5-6,14-15,17-18H2,1H3,(H,24,25)/b4-3-,9-7-,11-8-,13-10-,16-12+

> <PUBCHEM_IUPAC_INCHIKEY>
JMIFQUFFJZGTBR-HAXLWCTNSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
360.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(O1)CC=CC=CC(CC=CCC=CCC=CCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1C(O1)C/C=C\C=C\C(C/C=C\C/C=C\C/C=C\CCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
14  2  3
5  7  3
6  8  3

$$$$