19079995
  -OEChem-11100806042D

 18 20  0     0  0  0  0  0  0999 V2000
    4.6051   -1.4344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.2673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -0.6296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.3422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    1.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    2.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -2.1439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -1.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.1227    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  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  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
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
19079995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
164

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAABwAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgBAAAAGAQAAAAACACAUACwAYAAAAiAACBCAAACAQAgCBAIiBgAAIgIICKgEBCAIAAggAAIiAcAAAAAAAgAAEAAAgAAEAAAgAAEAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1,3]dithiolo[4,5-g][1,3]benzodithiole

> <PUBCHEM_IUPAC_CAS_NAME>
[1,3]dithiolo[4,5-g][1,3]benzodithiole

> <PUBCHEM_IUPAC_NAME>
[1,3]dithiolo[4,5-g][1,3]benzodithiole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1,3]dithiolo[4,5-g][1,3]benzodithiole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1,3]dithiolo[4,5-g][1,3]benzodithiole

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H6S4/c1-2-6-8(12-4-10-6)7-5(1)9-3-11-7/h1-2H,3-4H2

> <PUBCHEM_CACTVS_XLOGP>
3.6

> <PUBCHEM_EXACT_MASS>
229.935233

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6S4

> <PUBCHEM_MOLECULAR_WEIGHT>
230.39324

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1SC2=C(S1)C3=C(C=C2)SCS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1SC2=C(S1)C3=C(C=C2)SCS3

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.935233

> <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_SUBSTANCE_ID>
31646548

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemSpider

> <PUBCHEM_EXT_DATASOURCE_REGID>
13943504

> <PUBCHEM_XREF_EXT_ID>
13943504

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.chemspider.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.chemspider.com/Chemical-Structure.13943504.html

> <PUBCHEM_CID_ASSOCIATIONS>
19079995  1

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$

