138818
 OpenBabel05082101102D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.2690    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 S   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
    3.0044   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.0600    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
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
138818

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
2.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methanedithiol

>  <PUBCHEM_IUPAC_CAS_NAME>
methanedithiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methanedithiol

>  <PUBCHEM_IUPAC_NAME>
methanedithiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methanedithiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methanedithiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH4S2/c2-1-3/h2-3H,1H2

>  <PUBCHEM_IUPAC_INCHIKEY>
INBDPOJZYZJUDA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
79.975442

>  <PUBCHEM_MOLECULAR_FORMULA>
CH4S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
80.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(S)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(S)S

>  <PUBCHEM_CACTVS_TPSA>
2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
79.975442

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
3

>  <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

$$$$
