6427105
 OpenBabel05082101102D

 27 28  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
    4.9898   -0.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2486    0.9242    0.0000 C   0  0  2  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
    3.7687   -0.9074    0.0000 C   0  0  2  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
    2.9397   -0.3482    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
    6.8887   -0.8990    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
    4.7698   -0.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    1.7452    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
    3.2265   -1.2080    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
    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
    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
    3.1840   -1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -2.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -1.8852    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  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  6  0  0  0
  7  8  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>
6427105

>  <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>
AAADceBwIAAAAAAAAAAAAAAAAABgAAAAAAAwYAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,5R)-2,6,6-trimethylnorpinan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,5<I>R</I>)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

>  <PUBCHEM_IUPAC_NAME>
(1S,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,5R)-2,6,6-trimethylnorpinan-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MQPHVIPKLRXGDJ-PRJMDXOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(C2(C)C)CC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2C[C@@H](C2(C)C)CC1=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
3  12  5
4  13  6
6  11  5

$$$$
