61124
 OpenBabel05082101102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  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 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61124

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
211

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACIAghQgAAAAAAgAAAACAEAAAgAABIAAAAAAAAAgAAIAAMIiMCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2,6,6-trimethyl-1-cyclohexenyl)acetaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde

>  <PUBCHEM_IUPAC_NAME>
2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,6,6-trimethylcyclohexen-1-yl)ethanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VHTFHZGAMYUZEP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
166.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)CC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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

$$$$
