57029998
  -OEChem-05092417212D

 34 34  0     1  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
    7.1962    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9330    0.0000 C   0  0  3  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
    7.1962   -1.4330    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
    7.6962    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4330    0.0000 C   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
    4.5981    0.0670    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
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1870    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 14  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 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  3  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57029998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwCggAICAAAAAACIAihSgAAAAAAgAAAICAAAAEgAAAIAAQAAAAAAgAAIAYMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4,6,6-trimethylcyclohexen-1-yl)but-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4,6,6-trimethyl-1-cyclohexenyl)-2-butenal

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4,6,6-trimethylcyclohexen-1-yl)but-2-enal

> <PUBCHEM_IUPAC_NAME>
4-(4,6,6-trimethylcyclohexen-1-yl)but-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4,6,6-trimethylcyclohexen-1-yl)but-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4,6,6-trimethylcyclohexen-1-yl)but-2-enal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O/c1-11-7-8-12(6-4-5-9-14)13(2,3)10-11/h4-5,8-9,11H,6-7,10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RZMJXXZUDCHIRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
192.151415257

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20O

> <PUBCHEM_MOLECULAR_WEIGHT>
192.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC=C(C(C1)(C)C)CC=CC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC=C(C(C1)(C)C)CC=CC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.151415257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  1
4  10  3

$$$$