102681
 OpenBabel05082101102D

 29 29  0  0  1  0  0  0  0  0999 V2000
    2.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    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
    2.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.0000    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
    5.3520    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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 12  1  0  0  0  0
  3  9  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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102681

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
153

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butylcyclohexanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-1-cyclohexanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butylcyclohexan-1-one

>  <PUBCHEM_IUPAC_NAME>
2-tert-butylcyclohexan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butylcyclohexan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butylcyclohexanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-10(2,3)8-6-4-5-7-9(8)11/h8H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZRYDPLOWJSFQAE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1CCCCC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1CCCCC1=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <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  3  3

$$$$
