14525
  DSViewer          3D                             0

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.1899   -1.7316   -0.9712 O   0  0  0  0  0  0  0  0  0  1
    5.1859   -0.4141   -1.1447 C   0  0  3  0  0  0  0  0  0  2
    4.7476    0.4872    1.1599 C   0  0  3  0  0  0  0  0  0  3
    3.3839    0.2242    0.4129 C   0  0  0  0  0  0  0  0  0  4
    5.1807    0.8612   -0.3679 C   0  0  0  0  0  0  0  0  0  5
    6.3863   -0.3293   -0.0833 C   0  0  0  0  0  0  0  0  0  6
    6.1116    0.8711    0.8861 C   0  0  0  0  0  0  0  0  0  7
    3.8318   -0.7380   -0.6315 C   0  0  0  0  0  0  0  0  0  8
    5.9442   -1.7330   -1.3802 C   0  0  0  0  0  0  0  0  0  9
    2.7718    1.5205   -0.2398 C   0  0  0  0  0  0  0  0  0 10
    2.3174   -0.3729    1.3481 C   0  0  0  0  0  0  0  0  0 11
    5.0002   -0.5183    1.5323 H   0  0  0  0  0  0  0  0  0 12
    6.1747    1.3084   -0.3762 H   0  0  0  0  0  0  0  0  0 13
    4.4639    1.5595   -0.7997 H   0  0  0  0  0  0  0  0  0 14
    6.4387   -1.2569    0.4866 H   0  0  0  0  0  0  0  0  0 15
    7.3289   -0.1701   -0.6070 H   0  0  0  0  0  0  0  0  0 16
    6.1918    1.8419    0.3969 H   0  0  0  0  0  0  0  0  0 17
    6.7452    0.8572    1.7730 H   0  0  0  0  0  0  0  0  0 18
    5.4231   -2.3227   -2.1343 H   0  0  0  0  0  0  0  0  0 19
    5.9922   -2.2964   -0.4483 H   0  0  0  0  0  0  0  0  0 20
    6.9551   -1.5149   -1.7248 H   0  0  0  0  0  0  0  0  0 21
    1.3954   -0.5372    0.7904 H   0  0  0  0  0  0  0  0  0 22
    2.1263    0.3174    2.1697 H   0  0  0  0  0  0  0  0  0 23
    2.6740   -1.3225    1.7472 H   0  0  0  0  0  0  0  0  0 24
    1.8350    1.2697   -0.7372 H   0  0  0  0  0  0  0  0  0 25
    3.4727    1.9262   -0.9694 H   0  0  0  0  0  0  0  0  0 26
    2.5836    2.2638    0.5349 H   0  0  0  0  0  0  0  0  0 27
  1  8  2  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 12  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 16  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 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
217

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,3-trimethylnorbornan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,4-trimethyl-3-bicyclo[2.2.1]heptanone

> <PUBCHEM_IUPAC_NAME>
2,2,4-trimethylbicyclo[2.2.1]heptan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,4-trimethylbicyclo[2.2.1]heptan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,3-trimethylnorbornan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LHXDLQBQYFFVNW-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>
CC1(C2CCC(C2)(C1=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC(C2)(C1=O)C)C

> <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>
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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  9  3
3  12  3

$$$$
