10345
  -OEChem-04252401372D

 18 19  0     1  0  0  0  0  0999 V2000
    5.6137   -1.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    0.6791    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7147   -0.2868    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2369    1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    2.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    1.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -1.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -1.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
10345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
128

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADQSAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiACOAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
norbornan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-bicyclo[2.2.1]heptanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
bicyclo[2.2.1]heptan-2-one

> <PUBCHEM_IUPAC_NAME>
bicyclo[2.2.1]heptan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bicyclo[2.2.1]heptan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
norbornan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
KPMKEVXVVHNIEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
110.073164938

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
110.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CC1CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2CC1CC2=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.073164938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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  5  3
3  6  3

$$$$