4962538
  -OEChem-05052417472D

 22 23  0     0  0  0  0  0  0999 V2000
    6.2619   -1.5630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    0.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
207

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQQAAAACAiBVwAx0LbJkACkASZiZACCgC2hEqEJmSAwdJiIaKLA2ZGUIAhokALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-benzimidazol-2-yl)thioacetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-benzimidazol-2-yl)ethanethioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1<I>H</I>-benzimidazol-2-yl)ethanethioamide

> <PUBCHEM_IUPAC_NAME>
2-(1H-benzimidazol-2-yl)ethanethioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-benzimidazol-2-yl)ethanethioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-benzimidazol-2-yl)thioacetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9N3S/c10-8(13)5-9-11-6-3-1-2-4-7(6)12-9/h1-4H,5H2,(H2,10,13)(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
KMURXFMBQTXIRR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
191.05171847

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
191.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)CC(=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)CC(=S)N

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.05171847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
2  5  8
2  6  8
3  6  8
3  7  8
5  7  8
5  9  8
7  10  8
9  11  8

$$$$