373835
  -OEChem-04242421392D

 21 21  0     0  0  0  0  0  0999 V2000
    4.1928    1.2660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -1.2660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    1.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    1.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -1.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -1.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    0.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -0.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
373835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
45.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAGAQAAAAAAACEQACAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4,7-trithionane

> <PUBCHEM_IUPAC_CAS_NAME>
1,4,7-trithionane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4,7-trithionane

> <PUBCHEM_IUPAC_NAME>
1,4,7-trithionane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4,7-trithionane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4,7-trithionane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
PQNPKQVPJAHPSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
180.01011390

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12S3

> <PUBCHEM_MOLECULAR_WEIGHT>
180.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSCCSCCS1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSCCSCCS1

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.01011390

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$