6443774
  -OEChem-05082408132D

 35 34  0     0  0  0  0  0  0999 V2000
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6443774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASggAICAAAAAACIAqhSgAAAAAAgAAAICAEAAEgAAAIAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,6E,9E)-3,7-dimethyl-8,11-dioxo-dodeca-2,6,9-trienal

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,6E,9E)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,6<I>E</I>,9<I>E</I>)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal

> <PUBCHEM_IUPAC_NAME>
(2E,6E,9E)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,6E,9E)-3,7-dimethyl-8,11-bis(oxidanylidene)dodeca-2,6,9-trienal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,6E,9E)-8,11-diketo-3,7-dimethyl-dodeca-2,6,9-trienal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3/b8-7+,11-9+,12-6+

> <PUBCHEM_IUPAC_INCHIKEY>
PQXIJIXNDRFJBT-WWUHPALESA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
234.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC=O)CCC=C(C)C(=O)C=CC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C=O)/CC/C=C(\C)/C(=O)/C=C/C(=O)C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$