65289
 OpenBabel05082101102D

 27 27  0  0  1  0  0  0  0  0999 V2000
    2.8660    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65289

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
203

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,4-dimethylcyclohex-3-en-1-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(1,4-dimethyl-1-cyclohex-3-enyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,4-dimethylcyclohex-3-en-1-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(1,4-dimethylcyclohex-3-en-1-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1,4-dimethylcyclohex-3-en-1-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1,4-dimethylcyclohex-3-en-1-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BIUSXTISNNLMOR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1)(C)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(CC1)(C)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
2  6  3

$$$$
