4962402
  -OEChem-05072409252D

 25 26  0     0  0  0  0  0  0999 V2000
    6.2619   -1.7436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    2.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQQAAAACAiBVwQz0LdMEACkASZiZACCgC0hEqEJ2CA4dJiIaKLA2ZGUIAhokALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-methylbenzimidazol-2-yl)thioacetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-methyl-2-benzimidazolyl)ethanethioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-methylbenzimidazol-2-yl)ethanethioamide

> <PUBCHEM_IUPAC_NAME>
2-(1-methylbenzimidazol-2-yl)ethanethioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-methylbenzimidazol-2-yl)ethanethioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-methylbenzimidazol-2-yl)thioacetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11N3S/c1-13-8-5-3-2-4-7(8)12-10(13)6-9(11)14/h2-5H,6H2,1H3,(H2,11,14)

> <PUBCHEM_IUPAC_INCHIKEY>
XJXHIQBZWBTMCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
205.06736854

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
205.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2N=C1CC(=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2N=C1CC(=S)N

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.06736854

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  13  8
12  13  8
2  5  8
2  6  8
3  6  8
3  7  8
5  10  8
5  7  8
7  11  8

$$$$