574171
  -OEChem-04262414112D

 28 30  0     0  0  0  0  0  0999 V2000
    6.2619    0.9603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564   -0.8762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8551   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4643   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487   -1.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335   -2.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
574171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgQQAAAACAyF1gCx0bbJkAisAaRyZACD0q3lGrBJmTkwdNiIaLLgnZGUIQhokAJoyacYAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2-thienyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-benzimidazol-2-ylthio)-1-thiophen-2-ylethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1<I>H</I>-benzimidazol-2-ylsulfanyl)-1-thiophen-2-ylethanone

> <PUBCHEM_IUPAC_NAME>
2-(1H-benzimidazol-2-ylsulfanyl)-1-thiophen-2-ylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-benzimidazol-2-ylsulfanyl)-1-thiophen-2-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-benzimidazol-2-ylthio)-1-(2-thienyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10N2OS2/c16-11(12-6-3-7-17-12)8-18-13-14-9-4-1-2-5-10(9)15-13/h1-7H,8H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
HWDJEXQWGYZWTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
274.02345529

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
274.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)SCC(=O)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)SCC(=O)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
99.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.02345529

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  14  8
12  14  8
15  16  8
16  17  8
17  18  8
2  15  8
2  18  8
4  6  8
4  8  8
5  7  8
5  8  8
6  7  8
6  9  8
7  10  8
9  12  8

$$$$