3020012
 OpenBabel05082101102D

 44 45  0  0  1  0  0  0  0  0999 V2000
    5.3147   -1.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.4182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.4182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.5818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4782   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    2.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    2.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -0.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -0.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    0.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177    2.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908    3.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    3.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    3.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    3.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    2.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    0.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -1.9195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -3.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -3.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -3.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  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 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3020012

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
343

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIIAAAAAAAAAAAAAAEIiMCPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(3,3,5-trimethylcyclohexyl)acetyl]cyclopentanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[1-oxo-2-(3,3,5-trimethylcyclohexyl)ethyl]-1-cyclopentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(3,3,5-trimethylcyclohexyl)acetyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_NAME>
2-[2-(3,3,5-trimethylcyclohexyl)acetyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(3,3,5-trimethylcyclohexyl)ethanoyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(3,3,5-trimethylcyclohexyl)acetyl]cyclopentanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O2/c1-11-7-12(10-16(2,3)9-11)8-15(18)13-5-4-6-14(13)17/h11-13H,4-10H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JIJOZOBTAJWEID-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
250.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
250.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CC(C1)(C)C)CC(=O)C2CCCC2=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(CC(C1)(C)C)CC(=O)C2CCCC2=O

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
14  13  3
4  9  3
6  12  3

$$$$
