23347
 OpenBabel05082101102D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0371   -1.7492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.2103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.4891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.4891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371   -1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9358   -0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015   -2.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23347

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAABwAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAGAQAAAAACACEUACwAYAAAAiEACBCAAAHAYAgCBBIiBgAAIgIIAAgAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-thienyldisulfanyl)thiophene

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(thiophen-2-yldisulfanyl)thiophene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(thiophen-2-yldisulfanyl)thiophene

>  <PUBCHEM_IUPAC_NAME>
2-(thiophen-2-yldisulfanyl)thiophene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(thiophen-2-yldisulfanyl)thiophene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-thienyldisulfanyl)thiophene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6S4/c1-3-7(9-5-1)11-12-8-4-2-6-10-8/h1-6H

>  <PUBCHEM_IUPAC_INCHIKEY>
YOLFWWMPGNMXFI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
229.935235

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H6S4

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1)SSC2=CC=CS2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1)SSC2=CC=CS2

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.935235

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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  11  8
1  5  8
10  12  8
2  12  8
2  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
