67521
 OpenBabel05082101102D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6235    1.0953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    1.0953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -0.6614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.6614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -1.0953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    0.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    0.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67521

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
39.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAAABwAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAEAQAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3,5,6-pentathiepane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2,3,5,6-pentathiepane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,3,5,6-pentathiepane

>  <PUBCHEM_IUPAC_NAME>
1,2,3,5,6-pentathiepane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3,5,6-pentathiepane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3,5,6-pentathiepane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
DZKOKXZNCDGVRY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
187.891656

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H4S5

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1SSCSSS1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1SSCSSS1

>  <PUBCHEM_CACTVS_TPSA>
127

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.891656

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
