2723949
  -OEChem-09211010322D

  9  8  0     0  0  0  0  0  0999 V2000
    3.4030    1.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2723949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
33

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQAAAAAACBQAACAABAAAAEAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
thioacetamide

> <PUBCHEM_IUPAC_CAS_NAME>
ethanethioamide

> <PUBCHEM_IUPAC_NAME>
ethanethioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanethioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thioacetamide

> <PUBCHEM_NIST_INCHI>
InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)

> <PUBCHEM_NIST_INCHIKEY>
YUKQRDCYNOVPGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
75.01427

> <PUBCHEM_MOLECULAR_FORMULA>
C2H5NS

> <PUBCHEM_MOLECULAR_WEIGHT>
75.1328

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=S)N

> <PUBCHEM_CACTVS_TPSA>
58.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
75.01427

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$