90984
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    2.6196   -1.8378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101   -0.0891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5689    0.8768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8323    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -0.9548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5357    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001   -0.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    1.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214    0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.1634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -0.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120    0.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    0.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -1.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -1.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460   -0.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -2.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476   -2.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -1.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  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
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  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 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90984

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
185

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABAAAAAAAAAAAAAAABgAAAAAAAwYAAAAAAAAAAAAAAAGAQAAAAADwCAQAACAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACgAAUAACgAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,6-trimethylnorpinane-2-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6,6-trimethyl-2-bicyclo[3.1.1]heptanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol

>  <PUBCHEM_IUPAC_NAME>
2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,6-trimethylnorpinane-2-thiol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
ZPUCQOXKFCVYGL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
170.112922

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18S

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC(C1C2)(C)S)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC(C1C2)(C)S)C

>  <PUBCHEM_CACTVS_TPSA>
1

>  <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>
6  1  3
3  5  3
4  7  3

$$$$
