56847419
  -OEChem-05122400352D

 58 58  0     1  0  0  0  0  0999 V2000
    6.5010   -4.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.8770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -3.8770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8671   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -4.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626   -4.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -2.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685   -2.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4231   -4.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700   -4.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -3.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    2.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    2.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    2.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.7430    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 16  1  0  0  0  0
  2 57  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  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  2  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  2  0  0  0  0
 20 51  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56847419

> <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,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxy-octadeca-4,8,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,8E,10Z,13Z,16Z)-18-(3-ethyl-2-oxiranyl)-7-hydroxyoctadeca-4,8,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,8<I>E</I>,10<I>Z</I>,13<I>Z</I>,16<I>Z</I>)-18-(3-ethyloxiran-2-yl)-7-hydroxyoctadeca-4,8,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxyoctadeca-4,8,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-oxidanyl-octadeca-4,8,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxy-octadeca-4,8,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O4/c1-2-20-21(26-20)17-13-9-7-5-3-4-6-8-11-15-19(23)16-12-10-14-18-22(24)25/h3,5-6,8-13,15,19-21,23H,2,4,7,14,16-18H2,1H3,(H,24,25)/b5-3-,8-6-,12-10-,13-9-,15-11+

> <PUBCHEM_IUPAC_INCHIKEY>
HLRMDTFBWRPVNS-LFQVYLJFSA-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=CCC=CCC=CC=CC(CC=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>
16  2  3
5  7  3
6  8  3

$$$$