5281162
  -OEChem-04292400182D

 34 33  0     0  0  0  0  0  0999 V2000
    3.7320    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAAAAEgIBAIAIQACEAAAgAAIoYMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (2E,4Z)-deca-2,4-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4Z)-deca-2,4-dienoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (2<I>E</I>,4<I>Z</I>)-deca-2,4-dienoate

> <PUBCHEM_IUPAC_NAME>
ethyl (2E,4Z)-deca-2,4-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (2E,4Z)-deca-2,4-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4Z)-deca-2,4-dienoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+

> <PUBCHEM_IUPAC_INCHIKEY>
OPCRGEVPIBLWAY-QNRZBPGKSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
196.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CC=CC(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C=C\C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

$$$$
