6951711
 OpenBabel05082101102D

 30 30  0  0  1  0  0  0  0  0999 V2000
    3.7320    2.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    0.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6951711

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgQAAAAADQSAwAACAAAAAAQIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOgAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,5S)-5-methyl-2-(1-methyl-1-sulfanyl-ethyl)cyclohexanone

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,5S)-2-(2-mercaptopropan-2-yl)-5-methyl-1-cyclohexanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,5<I>S</I>)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

>  <PUBCHEM_IUPAC_NAME>
(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,5S)-2-(1-mercapto-1-methyl-ethyl)-5-methyl-cyclohexanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
RVOKNSFEAOYULQ-JGVFFNPUSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
186.107836

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(=O)C1)C(C)(C)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC[C@H](C(=O)C1)C(C)(C)S

>  <PUBCHEM_CACTVS_TPSA>
18.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.107836

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3  13  5
5  10  6

$$$$
