14493
 OpenBabel05082101102D

 28 27  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  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  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  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 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14493

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
47.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octane-1,8-dithiol

>  <PUBCHEM_IUPAC_CAS_NAME>
octane-1,8-dithiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
octane-1,8-dithiol

>  <PUBCHEM_IUPAC_NAME>
octane-1,8-dithiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octane-1,8-dithiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octane-1,8-dithiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2

>  <PUBCHEM_IUPAC_INCHIKEY>
PGTWZHXOSWQKCY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
178.084993

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H18S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCCCS)CCCS

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCCCS)CCCS

>  <PUBCHEM_CACTVS_TPSA>
2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.084993

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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

$$$$
