57245674
  -OEChem-05082422222D

 49 49  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   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
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    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
   10.6603   -1.7500    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
   11.1603    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    1.1160    0.0000 C   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
    8.9282   -1.7500    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
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    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
    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
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    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
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6972    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4703    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6972    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8503    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    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
    4.2690    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  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 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  3  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  3  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  3  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57245674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACIAihSgAAAAAAgAAAICAEAAEgIAAIAAQAAAAAAgAAIgYMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trienal

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethylidene-6-methyl-8-(2,6,6-trimethyl-1-cyclohexenyl)octa-3,5,7-trienal

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trienal

> <PUBCHEM_IUPAC_NAME>
2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trienal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trienal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trienal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O/c1-6-18(15-21)11-7-9-16(2)12-13-19-17(3)10-8-14-20(19,4)5/h6-7,9,11-13,15H,8,10,14H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
CKENBOQMIFKVPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.6

> <PUBCHEM_EXACT_MASS>
284.214015512

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O

> <PUBCHEM_MOLECULAR_WEIGHT>
284.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C=CC=C(C)C=CC1=C(CCCC1(C)C)C)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=C(C=CC=C(C)C=CC1=C(CCCC1(C)C)C)C=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.214015512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <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
13  15  1
16  17  1
18  19  1

$$$$