82202
 OpenBabel05082101102D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0878   -1.4571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8907    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    0.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    1.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82202

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
44.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgAABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGAQAAAAACACEUACwAYAAAAyEACBCAAADAIAgCBBIiBgAAIgIIAAgAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
thiophene-3-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-thiophenethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
thiophene-3-thiol

>  <PUBCHEM_IUPAC_NAME>
thiophene-3-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
thiophene-3-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiophene-3-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4S2/c5-4-1-2-6-3-4/h1-3,5H

>  <PUBCHEM_IUPAC_INCHIKEY>
VSGXHZUTTFLSBC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
115.975442

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H4S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC=C1S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC=C1S

>  <PUBCHEM_CACTVS_TPSA>
29.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.975442

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  6  8
3  4  8
3  5  8
4  6  8

$$$$
