110968
 OpenBabel05082101102D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110968

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAADQCEQACCAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethylhexane-1-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-1-hexanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethylhexane-1-thiol

>  <PUBCHEM_IUPAC_NAME>
2-ethylhexane-1-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethylhexane-1-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethylhexane-1-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UCJMHYXRQZYNNL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4

>  <PUBCHEM_EXACT_MASS>
146.112922

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H18S

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)CS

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)CS

>  <PUBCHEM_CACTVS_TPSA>
1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.112922

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2  5  3

$$$$
