32735
  DSViewer          3D                             0

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.7270   -2.2518   -0.4440 O   0  0  0  0  0  0  0  0  0  1
    5.3382    0.0335    0.1873 C   0  0  0  0  0  0  0  0  0  2
    4.3975    1.2372    0.3317 C   0  0  3  0  0  0  0  0  0  3
    4.3051   -0.5027   -0.8237 C   0  0  3  0  0  0  0  0  0  4
    3.9142    0.9919   -1.0976 C   0  0  0  0  0  0  0  0  0  5
    3.2045    0.9946    1.3258 C   0  0  0  0  0  0  0  0  0  6
    3.1334   -1.1329   -0.1123 C   0  0  0  0  0  0  0  0  0  7
    2.3532   -0.2864    0.9049 C   0  0  0  0  0  0  0  0  0  8
    5.5835   -0.8278    1.4651 C   0  0  0  0  0  0  0  0  0  9
    6.6624    0.4232   -0.5034 C   0  0  0  0  0  0  0  0  0 10
    4.9413    2.1800    0.4820 H   0  0  0  0  0  0  0  0  0 11
    4.7316   -1.0529   -1.6736 H   0  0  0  0  0  0  0  0  0 12
    2.8522    1.1706   -1.2657 H   0  0  0  0  0  0  0  0  0 13
    4.4943    1.4884   -1.8755 H   0  0  0  0  0  0  0  0  0 14
    3.6032    0.8422    2.3288 H   0  0  0  0  0  0  0  0  0 15
    2.5549    1.8699    1.3216 H   0  0  0  0  0  0  0  0  0 16
    2.1468   -0.8878    1.7902 H   0  0  0  0  0  0  0  0  0 17
    1.4134    0.0374    0.4577 H   0  0  0  0  0  0  0  0  0 18
    7.3015   -0.4557   -0.5871 H   0  0  0  0  0  0  0  0  0 19
    7.1700    1.1860    0.0871 H   0  0  0  0  0  0  0  0  0 20
    6.4520    0.8150   -1.4986 H   0  0  0  0  0  0  0  0  0 21
    6.2650   -1.6447    1.2279 H   0  0  0  0  0  0  0  0  0 22
    4.6358   -1.2363    1.8160 H   0  0  0  0  0  0  0  0  0 23
    6.0213   -0.2049    2.2452 H   0  0  0  0  0  0  0  0  0 24
  1  7  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  8  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAABgAAAAAAAwYAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,6-dimethylnorpinan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6,6-dimethyl-4-bicyclo[3.1.1]heptanone

> <PUBCHEM_IUPAC_NAME>
6,6-dimethylbicyclo[3.1.1]heptan-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,6-dimethylbicyclo[3.1.1]heptan-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,6-dimethylnorpinan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XZFDKWMYCUEKSS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
138.104

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
138.207

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC(=O)C1C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC(=O)C1C2)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  11  3
4  12  3

$$$$