444294
 OpenBabel05082101102D

 27 28  0  0  1  0  0  0  0  0999 V2000
    1.7478   -2.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -0.7841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3879    0.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0194   -1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    1.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -1.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849   -1.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    0.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472   -0.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -0.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    0.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    2.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    2.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    2.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    1.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902    1.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044   -1.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -2.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -1.9105    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  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  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>
444294

>  <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>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S)-1,7,7-trimethylnorbornan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

>  <PUBCHEM_IUPAC_NAME>
(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S)-1,7,7-trimethylnorbornan-2-one

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

>  <PUBCHEM_IUPAC_INCHIKEY>
DSSYKIVIOFKYAU-OIBJUYFYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC1(C(=O)C2)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H](C1(C)C)CC2=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>
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>
3  11  5
4  12  6

$$$$
