121719
 OpenBabel05082101102D

 25 26  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.9242    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9898   -0.0417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5120    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8887   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989    1.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    2.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    1.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    1.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    0.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987   -1.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -0.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -2.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121719

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
237

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAABgAAAAAAAwYAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAoBSAAAAAAAgAAAAAAEAAEgAABIAAQAAAAAAgAAAAIEIiMCPgAAAAAAAAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6,6-dimethyl-2-methylene-norpinan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
6,6-dimethyl-2-methylene-3-bicyclo[3.1.1]heptanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one

>  <PUBCHEM_IUPAC_NAME>
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,6-dimethyl-2-methylidene-bicyclo[3.1.1]heptan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,6-dimethyl-2-methylene-norpinan-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
TZDMGBLPGZXHJI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC1C(=C)C(=O)C2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CC1C(=C)C(=O)C2)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

>  <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>
3  5  3
4  5  3

$$$$
