118134
 OpenBabel05082101102D

 36 37  0  0  1  0  0  0  0  0999 V2000
    8.1282    1.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593   -0.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    1.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -1.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -1.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    1.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    1.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -0.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118134

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-isopropyldecalin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-propan-2-yl-3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydro-1<I>H</I>-naphthalen-2-one

>  <PUBCHEM_IUPAC_NAME>
6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-isopropyldecalin-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h9-12H,3-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HEKJOMVJRYMUDB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
194.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC2CC(=O)CCC2C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1CCC2CC(=O)CCC2C1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  8  3
3  6  3
4  10  3

$$$$
