108242
 OpenBabel05082101102D

 43 44  0  0  1  0  0  0  0  0999 V2000
    2.0000    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.0641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1260   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.9359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3660   -0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260    1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160   -1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -1.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -1.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411   -0.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    0.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    1.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411    1.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -1.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -1.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564   -1.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -1.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -1.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -1.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    1.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108242

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
375

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAADAAAAAGgAAAAAADwSAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAAgAABIAAAAAAAAAgAAIAAMIiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FVUGZKDGWGKCFE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
234.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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  12  3
5  16  3

$$$$
