109332
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    6.0478    0.2345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.2226    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6489    0.7433    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7890   -0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    0.4322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1691   -1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729   -0.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    1.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    2.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    1.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    0.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -1.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -1.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -1.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -1.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -1.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548   -0.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -1.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -2.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -1.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    1.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    0.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  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
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109332

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABAAAAAAAAAAAAAAAAAASAAAAAwAAAABIAAAAAAAAAAGAQAAAAADQCEQACCAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAIgAAAAAAAAAAAgAAEAgMAOgAAAAAAAAACAAAEAAAgAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

>  <PUBCHEM_IUPAC_CAS_NAME>
4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

>  <PUBCHEM_IUPAC_NAME>
4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FAXNZPOZWCWYBD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
170.112922

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18S

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2CC1SC2(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2CC1SC2(C)C

>  <PUBCHEM_CACTVS_TPSA>
25.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.112922

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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  7  3
3  5  3
6  11  3

$$$$
