82229
 OpenBabel05082101102D

 27 28  0  0  1  0  0  0  0  0999 V2000
    2.0000    0.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    0.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6210   -0.1874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2483   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -1.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    2.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    1.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728    0.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    0.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250   -1.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -0.8740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376    1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    2.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -1.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -1.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -1.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -2.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -1.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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
 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>
82229

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
217

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4S)-1,3,3-trimethylnorbornan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>S</I>)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

>  <PUBCHEM_IUPAC_NAME>
(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4S)-1,3,3-trimethylnorbornan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LHXDLQBQYFFVNW-OIBJUYFYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@@H](C1)C(C2=O)(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>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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  9  6
3  12  5

$$$$
