6435868
 OpenBabel05082101102D

 29 28  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6435868

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAADACEQACCAAAAAASAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-3,7-dimethylocta-2,6-diene-1-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-3,7-dimethyl-1-octa-2,6-dienethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-3,7-dimethylocta-2,6-diene-1-thiol

>  <PUBCHEM_IUPAC_NAME>
(2Z)-3,7-dimethylocta-2,6-diene-1-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-3,7-dimethylocta-2,6-diene-1-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-3,7-dimethylocta-2,6-diene-1-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-

>  <PUBCHEM_IUPAC_INCHIKEY>
FACAUSJJVBMWLV-YFHOEESVSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
170.112922

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18S

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCS)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C\CS)/C)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>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
