20849235
  -OEChem-04192406292D

 54 54  0     1  0  0  0  0  0999 V2000
   12.0263   -0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3923    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4545   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9647   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0879   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5919   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3889   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2549    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3239   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1210   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9870    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1899    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7645    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9149    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
  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  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  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  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20849235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E,8E)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5E,8E)-10-[3-[(E)-oct-2-enyl]-2-oxiranyl]deca-5,8-dienoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>,8<I>E</I>)-10-[3-[(<I>E</I>)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

> <PUBCHEM_IUPAC_NAME>
(5E,8E)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E,8E)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E,8E)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6+,12-9+,13-10+

> <PUBCHEM_IUPAC_INCHIKEY>
DXOYQVHGIODESM-ATELOPIESA-M

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
319.22731985

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
319.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/CC1C(O1)C/C=C/C/C=C/CCCC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
52.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.22731985

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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  6  3
5  7  3

$$$$