
 CHEMBL30739

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.0893   -0.3100    0.3477 C   0  0  0  0  0
    2.5706   -0.1353    0.2965 C   0  0  0  0  0
    3.5409   -1.0870    0.0453 C   0  0  0  0  0
    3.2876   -2.5426   -0.2216 C   0  0  0  0  0
    4.5401   -3.3855    0.0253 C   0  0  0  0  0
    5.7416   -2.7963   -0.7154 C   0  0  0  0  0
    6.1070   -1.3776   -0.2139 C   0  0  0  0  0
    4.8737   -0.5241    0.0479 C   0  0  0  0  0
    4.8471    0.8196    0.3955 C   0  0  0  0  0
    3.2503    1.3972    0.5986 S   0  0  0  0  0
    5.9841    1.7711    0.5842 C   0  0  0  0  0
    7.0644   -0.7515   -1.1833 C   0  0  0  0  0
    6.8872   -0.1567   -2.4163 C   0  0  0  0  0
    8.0843    0.2605   -2.9372 N   0  0  0  0  0
    8.9860   -0.0711   -2.0433 C   0  0  0  0  0
    8.4194   -0.6871   -0.9646 N   0  0  0  0  0
    0.5558    0.6355    0.2020 H   0  0  0  0  0
    0.7925   -0.7252    1.3169 H   0  0  0  0  0
    0.7547   -0.9980   -0.4364 H   0  0  0  0  0
    2.4768   -2.9119    0.4166 H   0  0  0  0  0
    2.9638   -2.6576   -1.2634 H   0  0  0  0  0
    4.7584   -3.4317    1.0996 H   0  0  0  0  0
    4.3611   -4.4126   -0.3122 H   0  0  0  0  0
    5.5134   -2.7799   -1.7904 H   0  0  0  0  0
    6.6080   -3.4596   -0.5966 H   0  0  0  0  0
    6.6093   -1.4911    0.7582 H   0  0  0  0  0
    6.8514    1.2608    1.0137 H   0  0  0  0  0
    5.7234    2.5874    1.2660 H   0  0  0  0  0
    6.2760    2.2096   -0.3748 H   0  0  0  0  0
    5.9575   -0.0057   -2.9512 H   0  0  0  0  0
   10.0502    0.1059   -2.1211 H   0  0  0  0  0
    8.9162   -1.0305   -0.1543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL30739

>  <PubChem CID>
9816063

>  <Formula>
C13H16N2S

>  <Molecular Weight>
232.345000

>  <IUPAC Name>
5-(1,3-dimethyl-4,5,6,7-tetrahydro-2-benzothiophen-4-yl)-1H-imidazole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C2CCCC(C2=C(S1)C)C3=CN=CN3

>  <Isomeric SMILES>
CC1=C2CCCC(C2=C(S1)C)C3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C13H16N2S/c1-8-10-4-3-5-11(12-6-14-7-15-12)13(10)9(2)16-8/h6-7,11H,3-5H2,1-2H3,(H,14,15)

>  <InChI Key>
AOQYWVCOSJELMS-UHFFFAOYSA-N

