14525
  -OEChem-09071709552D

 27 28  0     1  0  0  0  0  0999 V2000
    2.9010   -1.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -0.2251    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9552    0.7408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9816    0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186    1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   -0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    1.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -1.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -0.9117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481    0.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    0.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -1.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    1.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    0.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  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>
152.237

> <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

$$$$