86707
 OpenBabel05082101102D

 27 28  0  0  1  0  0  0  0  0999 V2000
    6.7711    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -0.1874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8746   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    0.7785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7695    1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463   -0.6963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9051    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -0.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    0.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    2.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    1.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    0.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -1.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -1.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -2.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -1.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093   -1.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563   -2.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6832   -1.2523    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  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  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 13  1  0  0  0  0
  5 14  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 11  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
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86707

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,5-trimethylnorbornan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5,5-trimethyl-2-bicyclo[2.2.1]heptanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,5-trimethylbicyclo[2.2.1]heptan-2-one

>  <PUBCHEM_IUPAC_NAME>
3,5,5-trimethylbicyclo[2.2.1]heptan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,5-trimethylbicyclo[2.2.1]heptan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,5-trimethylnorbornan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-6-8-4-7(9(6)11)5-10(8,2)3/h6-8H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZYDUOFAYEXDGIS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(C1=O)CC2(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2CC(C1=O)CC2(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  5  3
4  5  3
7  11  3

$$$$
