175606
 OpenBabel05082101102D

 35 35  0  0  1  0  0  0  0  0999 V2000
    5.4641    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    0.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 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
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  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
M  END
>  <PUBCHEM_COMPOUND_CID>
175606

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
271

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgQAAAAADUSAwAACAAAABAAMAIAQAAAAAAAAAAAAAAEAAAAAABYAAAACAAAEIAAAAAGIyPCOgAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
O-[1-methyl-1-[(1S)-4-methyl-2-oxo-cyclohexyl]ethyl] ethanethioate

>  <PUBCHEM_IUPAC_CAS_NAME>
ethanethioic acid O-[2-[(1S)-4-methyl-2-oxocyclohexyl]propan-2-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>O</I>-[2-[(1<I>S</I>)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate

>  <PUBCHEM_IUPAC_NAME>
O-[2-[(1S)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O-[2-[(1S)-4-methyl-2-oxidanylidene-cyclohexyl]propan-2-yl] ethanethioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethanethioic acid O-[1-[(1S)-2-keto-4-methyl-cyclohexyl]-1-methyl-ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2S/c1-8-5-6-10(11(13)7-8)12(3,4)14-9(2)15/h8,10H,5-7H2,1-4H3/t8?,10-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ICHFAYSVCHABJK-LHIURRSHSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
228.118401

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.35

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC[C@H](C(=O)C1)C(C)(C)OC(=S)C

>  <PUBCHEM_CACTVS_TPSA>
58.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.118401

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
4  16  5
6  13  3

$$$$
