529379
 OpenBabel05082101102D

 12 12  0  0  1  0  0  0  0  0999 V2000
    3.3090    0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.1816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529379

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
45.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAAABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGAQAAAAAAACEQACCAAAAAAgAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_NAME>
3-methyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6S3/c1-3-4-2-5-6-3/h3H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PWVJWPKTQMWOIH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
137.963164

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6S3

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1SCSS1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1SCSS1

>  <PUBCHEM_CACTVS_TPSA>
75.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
137.963164

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
4  5  3

$$$$
