10877566
 OpenBabel05082101102D

 29 29  0  0  1  0  0  0  0  0999 V2000
    3.0000    2.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0000    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    0.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10877566

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGAQAAAAADQCAQAACAAAAAASAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1S)-4-methylcyclohex-3-en-1-yl]propane-2-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1S)-4-methyl-1-cyclohex-3-enyl]-2-propanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>S</I>)-4-methylcyclohex-3-en-1-yl]propane-2-thiol

>  <PUBCHEM_IUPAC_NAME>
2-[(1S)-4-methylcyclohex-3-en-1-yl]propane-2-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1S)-4-methylcyclohex-3-en-1-yl]propane-2-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1S)-4-methylcyclohex-3-en-1-yl]propane-2-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZQPCOAKGRYBBMR-SECBINFHSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
170.112922

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18S

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1)C(C)(C)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@H](CC1)C(C)(C)S

>  <PUBCHEM_CACTVS_TPSA>
1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.112922

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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

$$$$
