54504944
  -OEChem-04232407272D

 67 67  0     1  0  0  0  0  0999 V2000
   12.8923   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9186    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0526   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3923    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4545    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3205    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0526    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6569    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8598    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7976   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2549   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8530    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0560    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9220   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7190   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5851    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7880    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4555    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 27  1  0  0  0  0
  2 67  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  2  3  0  0  0
  8 34  1  0  0  0  0
  9 16  2  3  0  0  0
  9 35  1  0  0  0  0
 10 11  1  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
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
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 18 20  1  0  0  0  0
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 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  2  3  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54504944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEwAAIAAOIgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-(3-dodec-2-enyloxiran-2-yl)deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
10-(3-dodec-2-enyl-2-oxiranyl)deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-(3-dodec-2-enyloxiran-2-yl)deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_NAME>
10-(3-dodec-2-enyloxiran-2-yl)deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-(3-dodec-2-enyloxiran-2-yl)deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-(3-dodec-2-enyloxiran-2-yl)deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40O3/c1-2-3-4-5-6-7-8-10-13-16-19-22-23(27-22)20-17-14-11-9-12-15-18-21-24(25)26/h9,12-14,16-17,22-23H,2-8,10-11,15,18-21H2,1H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
YFABJDFPWQGZEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.6

> <PUBCHEM_EXACT_MASS>
376.29774513

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O3

> <PUBCHEM_MOLECULAR_WEIGHT>
376.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.29774513

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  23  1
4  6  3
5  7  3
8  10  1
9  16  1

$$$$