54389743
  -OEChem-05092414032D

 53 53  0     1  0  0  0  0  0999 V2000
   12.5632   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9292    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1254    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5016   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6248   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3278    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5307    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9258   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7919    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9948    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8608   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6579   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5239    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7269    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6814   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5284   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3014    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    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 23  1  0  0  0  0
  2 53  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  2  3  0  0  0
  7 28  1  0  0  0  0
  8  9  2  3  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  3  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  3  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54389743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgIBBIAIQACUAAEwAAIoAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-(3-oct-2-enyloxiran-2-yl)deca-5,7,9-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
10-(3-oct-2-enyl-2-oxiranyl)deca-5,7,9-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-(3-oct-2-enyloxiran-2-yl)deca-5,7,9-trienoic acid

> <PUBCHEM_IUPAC_NAME>
10-(3-oct-2-enyloxiran-2-yl)deca-5,7,9-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-(3-oct-2-enyloxiran-2-yl)deca-5,7,9-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-(3-oct-2-enyloxiran-2-yl)deca-5,7,9-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6-10,12-13,16,18-19H,2-5,11,14-15,17H2,1H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
VFTVUGKTWCHJEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
318.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1C(O1)C=CC=CC=CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC=CCC1C(O1)C=CC=CC=CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  1
20  21  1
4  6  3
5  7  3
7  11  1
8  9  1

$$$$