11038
  DSViewer          3D                             0

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.2992   -0.8161    1.0946 O   0  0  0  0  0  0  0  0  0  1
    6.1534    0.0829    0.1783 C   0  0  0  0  0  0  0  0  0  2
    5.3439   -0.8031   -0.9382 C   0  0  3  0  0  0  0  0  0  3
    5.2233    1.1773    0.0381 C   0  0  3  0  0  0  0  0  0  4
    5.1251    0.7349   -1.3897 C   0  0  0  0  0  0  0  0  0  5
    3.9317   -1.2741   -0.5650 C   0  0  3  0  0  0  0  0  0  6
    3.8984    0.9574    0.8310 C   0  0  0  0  0  0  0  0  0  7
    3.3030   -0.4232    0.5128 C   0  0  0  0  0  0  0  0  0  8
    6.3313   -0.5100    1.6115 C   0  0  0  0  0  0  0  0  0  9
    7.5596    0.5008   -0.3830 C   0  0  0  0  0  0  0  0  0 10
    3.8628   -2.7749   -0.2219 C   0  0  0  0  0  0  0  0  0 11
    6.0590   -1.3966   -0.3482 H   0  0  0  0  0  0  0  0  0 12
    5.6903    2.1619    0.1694 H   0  0  0  0  0  0  0  0  0 13
    5.9155    1.1258   -2.0305 H   0  0  0  0  0  0  0  0  0 14
    4.1555    0.9289   -1.8484 H   0  0  0  0  0  0  0  0  0 15
    3.3044   -1.1405   -1.4690 H   0  0  0  0  0  0  0  0  0 16
    4.1053    1.0210    1.8993 H   0  0  0  0  0  0  0  0  0 17
    3.1816    1.7298    0.5525 H   0  0  0  0  0  0  0  0  0 18
    6.8864    0.1947    2.2305 H   0  0  0  0  0  0  0  0  0 19
    6.8799   -1.4500    1.5508 H   0  0  0  0  0  0  0  0  0 20
    5.3519   -0.6894    2.0551 H   0  0  0  0  0  0  0  0  0 21
    8.0901    1.0890    0.3657 H   0  0  0  0  0  0  0  0  0 22
    7.4283    1.0966   -1.2863 H   0  0  0  0  0  0  0  0  0 23
    8.1375   -0.3929   -0.6185 H   0  0  0  0  0  0  0  0  0 24
    2.8375   -3.0432    0.0328 H   0  0  0  0  0  0  0  0  0 25
    4.5141   -2.9844    0.6266 H   0  0  0  0  0  0  0  0  0 26
    4.1879   -3.3601   -1.0822 H   0  0  0  0  0  0  0  0  0 27
  1  8  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 12  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11038

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAABgAAAAAAAwYAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,6-trimethylnorpinan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,6,6-trimethyl-3-bicyclo[3.1.1]heptanone

> <PUBCHEM_IUPAC_NAME>
4,6,6-trimethylbicyclo[3.1.1]heptan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6,6-trimethylbicyclo[3.1.1]heptan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,6-trimethylnorpinan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MQPHVIPKLRXGDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
152.12

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.233

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(C2(C)C)CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2CC(C2(C)C)CC1=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  12  3
4  13  3
6  16  3

$$$$
