10176567
  -OEChem-10101305022D

 22 24  0     0  0  0  0  0  0999 V2000
    5.2109   -2.0742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    0.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    1.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145   -1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10176567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgB/AAAHAQQAAAADAjFXgS9kdbJkAikAzRnZACDgK2xGrBJ2bg4dJiIaKLgmRGUIAhokAJoyCcQgIAOgAAAgAAUAAAAAAEAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(benzothiophen-4-yl)-1H-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-(1-benzothiophen-4-yl)-1H-imidazole

> <PUBCHEM_IUPAC_NAME>
5-(1-benzothiophen-4-yl)-1H-imidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1-benzothiophen-4-yl)-1H-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(benzothiophen-4-yl)-1H-imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8N2S/c1-2-8(10-6-12-7-13-10)9-4-5-14-11(9)3-1/h1-7H,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
QRRRICPYXPJYEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
200.040819

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
200.25962

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C2C=CSC2=C1)C3=CN=CN3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C2C=CSC2=C1)C3=CN=CN3

> <PUBCHEM_CACTVS_TPSA>
56.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.040819

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  6  8
10  11  8
2  14  8
2  7  8
3  12  8
3  14  8
4  5  8
4  8  8
5  6  8
5  9  8
6  10  8
7  12  8
8  11  8
9  13  8

$$$$