111416
 OpenBabel05082101102D

 46 48  0  0  1  0  0  0  0  0999 V2000
    2.7320    3.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -1.2430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7016   -1.5907    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9605   -0.6248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2239    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -3.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935    0.1758    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8126    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    1.7456    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -0.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197   -2.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    0.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    0.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057   -2.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -2.2773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543   -0.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -0.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -1.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -2.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -2.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -3.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -3.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -3.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -3.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -0.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    0.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    0.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -0.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    2.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    2.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525    2.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111416

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
344

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(3,3-dimethylnorbornan-2-yl)methyl]-2-methyl-cyclohexanone

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-2-methyl-1-cyclohexanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-2-methylcyclohexan-1-one

>  <PUBCHEM_IUPAC_NAME>
4-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-2-methylcyclohexan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-2-methyl-cyclohexan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(3,3-dimethylnorbornan-2-yl)methyl]-2-methyl-cyclohexanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O/c1-11-8-12(4-7-16(11)18)9-15-13-5-6-14(10-13)17(15,2)3/h11-15H,4-10H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
TUCJTYGBRWODLS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
248.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
248.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CCC1=O)CC2C3CCC(C3)C2(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(CCC1=O)CC2C3CCC(C3)C2(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.214016

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
15  18  3
3  9  3
4  7  3
5  8  3
12  9  3

$$$$
