41690
 OpenBabel05082101102D

 33 34  0  0  0  0  0  0  0  0999 V2000
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
41690

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAAAAAAAGgAAAAAADQSAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-cyclohexylcyclohexanone

>  <PUBCHEM_IUPAC_CAS_NAME>
4-cyclohexyl-1-cyclohexanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-cyclohexylcyclohexan-1-one

>  <PUBCHEM_IUPAC_NAME>
4-cyclohexylcyclohexan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-cyclohexylcyclohexan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-cyclohexylcyclohexanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-11H,1-9H2

>  <PUBCHEM_IUPAC_INCHIKEY>
JLYNSPSTPQAEAX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
180.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C2CCC(=O)CC2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C2CCC(=O)CC2

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
