
 CHEMBL284795

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.0815   -0.4537   -0.2105 C   0  0  0  0  0
    2.5436   -0.2123   -0.0377 C   0  0  0  0  0
    3.5720   -1.1338   -0.0279 C   0  0  0  0  0
    3.4521   -2.6184   -0.2061 C   0  0  0  0  0
    4.6127   -3.3683    0.4674 C   0  0  0  0  0
    5.9423   -2.6620    0.3609 C   0  0  0  0  0
    6.0592   -1.3222    0.2046 C   0  0  0  0  0
    4.8576   -0.5121    0.1618 C   0  0  0  0  0
    4.7530    0.8557    0.3468 C   0  0  0  0  0
    3.1224    1.3747    0.2044 S   0  0  0  0  0
    5.7975    1.8787    0.6558 C   0  0  0  0  0
    7.3866   -0.8415    0.0642 C   0  0  0  0  0
    8.5169   -0.8091    0.8533 C   0  0  0  0  0
    9.5651   -0.2261    0.1854 N   0  0  0  0  0
    9.0898    0.0848   -0.9990 C   0  0  0  0  0
    7.7758   -0.2680   -1.1212 N   0  0  0  0  0
    0.5282    0.4684   -0.4177 H   0  0  0  0  0
    0.6654   -0.9028    0.6975 H   0  0  0  0  0
    0.9034   -1.1400   -1.0452 H   0  0  0  0  0
    2.5015   -2.9876    0.1950 H   0  0  0  0  0
    3.4551   -2.8348   -1.2823 H   0  0  0  0  0
    4.3931   -3.5195    1.5314 H   0  0  0  0  0
    4.6936   -4.3647    0.0166 H   0  0  0  0  0
    6.8243   -3.2964    0.4145 H   0  0  0  0  0
    6.4549    1.5325    1.4591 H   0  0  0  0  0
    5.3613    2.8268    0.9893 H   0  0  0  0  0
    6.4001    2.0899   -0.2324 H   0  0  0  0  0
    8.6276   -1.1697    1.8680 H   0  0  0  0  0
    9.6414    0.5590   -1.7990 H   0  0  0  0  0
    7.1937   -0.1334   -1.9360 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  2  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL284795

>  <PubChem CID>
10220232

>  <Formula>
C13H14N2S

>  <Molecular Weight>
230.329000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C2CCC=C(C2=C(S1)C)C3=CN=CN3

>  <Isomeric SMILES>
CC1=C2CCC=C(C2=C(S1)C)C3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C13H14N2S/c1-8-10-4-3-5-11(12-6-14-7-15-12)13(10)9(2)16-8/h5-7H,3-4H2,1-2H3,(H,14,15)

>  <InChI Key>
RLKWQKZPCMICPS-UHFFFAOYSA-N

