1431
  -OEChem-04242407212D

 55 55  0     1  0  0  0  0  0999 V2000
   15.1613   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613   -0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6613   -0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.5273    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3933   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1254   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0997   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2229   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9258    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9948   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7919   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6579    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8608    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7269   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5239   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3014   -0.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5284    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6814    0.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0070    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  3  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  3  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  3  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>
1431

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
JBSCUHKPLGKXKH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
320.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

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

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

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.23514488

> <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>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  1
15  16  1
20  21  1
4  6  3
5  7  3

$$$$