162512
 OpenBabel05082101102D

 30 31  0  0  1  0  0  0  0  0999 V2000
    2.0000    0.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -0.1874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0675   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    0.7785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7255    0.1602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9624    1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -0.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    0.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666    0.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    2.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    1.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442   -1.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331   -0.8740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    0.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -1.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -1.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -2.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -1.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    1.6331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    2.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  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  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162512

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
217

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,3-dimethylnorbornan-2-yl)ethanone

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,3-dimethylnorbornan-2-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h8-10H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NGTMQRCBACIUES-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
166.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C2CCC(C2)C1(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1C2CCC(C2)C1(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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  7  3
4  8  3
5  11  3

$$$$
