68160
  -OEChem-05241300552D

  6  5  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
    2.0000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  3  0  0  0  0
  4  6  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
96

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBDAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
thiocyanato thiocyanate

> <PUBCHEM_IUPAC_CAS_NAME>
thiocyanic acid thiocyanato ester

> <PUBCHEM_IUPAC_NAME>
thiocyanato thiocyanate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
thiocyanato thiocyanate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiocyanic acid thiocyanato ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2N2S2/c3-1-5-6-2-4

> <PUBCHEM_IUPAC_INCHIKEY>
DTMHTVJOHYTUHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
115.95029

> <PUBCHEM_MOLECULAR_FORMULA>
C2N2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
116.1648

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(#N)SSC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(#N)SSC#N

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.95029

> <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

$$$$