2537
  -OEChem-06191311172D

 27 28  0     1  0  0  0  0  0999 V2000
    6.5640   -2.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.6591    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4909    0.3068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5000   -1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    2.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007   -0.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -2.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -0.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -1.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -0.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    0.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    2.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    2.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    1.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    2.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    2.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -2.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -1.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2537

> <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>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,7,7-trimethylnorbornan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,7,7-trimethyl-3-bicyclo[2.2.1]heptanone

> <PUBCHEM_IUPAC_NAME>
4,7,7-trimethylbicyclo[2.2.1]heptan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,7,7-trimethylbicyclo[2.2.1]heptan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
camphor

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

> <PUBCHEM_IUPAC_INCHIKEY>
DSSYKIVIOFKYAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
152.120115

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.23344

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC1(C(=O)C2)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC1(C(=O)C2)C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  11  3
4  12  3

$$$$