123388
 OpenBabel05082101102D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.7320   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123388

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
14.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAAAACEQACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(methyldisulfanyl)ethane

>  <PUBCHEM_IUPAC_CAS_NAME>
(methyldisulfanyl)ethane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(methyldisulfanyl)ethane

>  <PUBCHEM_IUPAC_NAME>
(methyldisulfanyl)ethane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(methyldisulfanyl)ethane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(methyldisulfanyl)ethane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XLTBPTGNNLIKRW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
108.006743

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H8S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
108.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCSSC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCSSC

>  <PUBCHEM_CACTVS_TPSA>
50.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.006743

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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

$$$$
