73045098
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    8.1282    1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.5347    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920   -0.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    2.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    2.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -0.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265   -1.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664   -1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 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
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73045098

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
281

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-isopropyl-4,4a-dimethyl-decalin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4,4a-dimethyl-6-propan-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,4<I>a</I>-dimethyl-6-propan-2-yl-1,3,4,5,6,7,8,8<I>a</I>-octahydronaphthalen-2-one

>  <PUBCHEM_IUPAC_NAME>
4,4a-dimethyl-6-propan-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4a-dimethyl-6-propan-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-isopropyl-4,4a-dimethyl-decalin-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h10-13H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DDJJLKQSWUBTKH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=O)CC2C1(CC(CC2)C(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(=O)CC2C1(CC(CC2)C(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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  10  3
3  7  3
5  14  3
6  12  3

$$$$
