53754001
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  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
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53754001

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
238

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAKBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAYMIiMCPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,2,6-trimethylcyclohexyl)but-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,2,6-trimethylcyclohexyl)-2-buten-1-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,2,6-trimethylcyclohexyl)but-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
1-(2,2,6-trimethylcyclohexyl)but-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,2,6-trimethylcyclohexyl)but-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,2,6-trimethylcyclohexyl)but-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7,10,12H,6,8-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DDDIVAXBYDCLRR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
194.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC(=O)C1C(CCCC1(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC=CC(=O)C1C(CCCC1(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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
3  11  3
4  10  3

$$$$
