93073
 OpenBabel05082101102D

 24 25  0  0  1  0  0  0  0  0999 V2000
    6.2385    0.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -0.2226    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1137   -0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    0.7433    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2369    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    2.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    1.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -1.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -1.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794   -0.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925   -1.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443   -2.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257   -1.7908    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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93073

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-dimethylnorbornan-2-one

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-dimethylbicyclo[2.2.1]heptan-2-one

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3-dimethylnorbornan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O/c1-9(2)7-4-3-6(5-7)8(9)10/h6-7H,3-5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZYPYEBYNXWUCEA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
138.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.21

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  6  3
4  7  3

$$$$
