11791204
  -OEChem-09041503032D

 41 42  0     1  0  0  0  0  0999 V2000
    7.3479    0.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5878    0.4374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5878   -1.1806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5000    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479    2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    0.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -1.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    1.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -1.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -1.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678   -1.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554   -0.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    0.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -1.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872   -2.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -2.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    2.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    2.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    2.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  6  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11791204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIisCvgAAAAAAAAACAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4R,5S)-4-isopropyl-1,8-dimethyl-spiro[4.5]decane-3,9-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione

> <PUBCHEM_IUPAC_NAME>
(1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4R,5S)-1,8-dimethyl-4-propan-2-yl-spiro[4.5]decane-3,9-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4R,5S)-4-isopropyl-1,8-dimethyl-spiro[4.5]decane-3,9-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10?,11-,14-,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AGUISGUERLMHFF-ZJINVJJNSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
236.17763

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.34986

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(CC1=O)C(CC(=O)C2C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC(=O)[C@@H]([C@]12CCC(C(=O)C2)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.17763

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  29  3
3  6  5
4  10  5
5  14  6

$$$$
