2777982
  -OEChem-05142400492D

 10  9  0     0  0  0  0  0  0999 V2000
    4.2690    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2777982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
75.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAQQAAAAAAABQAAAAABAAAAEAAAAAAAAAAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethanedithioamide

> <PUBCHEM_IUPAC_CAS_NAME>
ethanedithioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethanedithioamide

> <PUBCHEM_IUPAC_NAME>
ethanedithioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanedithioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethanedithioamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)

> <PUBCHEM_IUPAC_INCHIKEY>
OAEGRYMCJYIXQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
119.98159048

> <PUBCHEM_MOLECULAR_FORMULA>
C2H4N2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
120.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=S)(C(=S)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=S)(C(=S)N)N

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
119.98159048

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$