11322274
 OpenBabel05082101102D

 43 44  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.5173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000   -0.0173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160   -1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411   -0.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    0.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    1.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411    1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -1.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -1.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -1.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -1.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -1.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -1.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  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 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  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 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  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>
11322274

>  <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-[(1R,2S)-1,2,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1<I>R</I>,2<I>S</I>)-1,2,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O/c1-11-14-13(7-6-9-15(14,3)4)8-10-16(11,5)12(2)17/h11H,6-10H2,1-5H3/t11-,16+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
YQYKESUTYHZAGG-BZNIZROVSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
234.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=C(CCCC2(C)C)CCC1(C)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C2=C(CCCC2(C)C)CC[C@]1(C)C(=O)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>
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>
2  12  5
3  13  6

$$$$
