5283205
  -OEChem-05251313132D

 55 55  0     1  0  0  0  0  0999 V2000
    6.5010    3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    2.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8671    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021    3.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    3.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1316    3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3346    3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9976    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637    3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0212    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6412    2.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -2.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -2.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.2430    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 55  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 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  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 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  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
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283205

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEwAAIAAOIwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z)-13-(3-pentyl-2-oxiranyl)trideca-5,8,11-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z)-13-(3-amyloxiran-2-yl)trideca-5,8,11-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-

> <PUBCHEM_IUPAC_INCHIKEY>
JBSCUHKPLGKXKH-ILYOTBPNSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
320.235145

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.46628

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1C(O1)C/C=C\C/C=C\C/C=C\CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.235145

> <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>
3

> <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>
4  24  3
5  25  3

$$$$