
 CHEMBL1089511

 48 50  0  0  0  0  0  0  0  0999 V2000
    6.1737    0.1546    1.8894 C   0  0  0  0  0
    5.0216    1.0559    2.3173 C   0  0  0  0  0
    3.8365    1.1644    1.3174 C   0  0  0  0  0
    3.2169   -0.2314    1.0831 C   0  0  0  0  0
    2.7458    2.0469    1.9646 C   0  0  0  0  0
    4.2483    1.7369   -0.0691 C   0  0  0  0  0
    4.8635    3.0949   -0.0358 C   0  0  0  0  0
    4.3180    4.3601   -0.0619 C   0  0  0  0  0
    5.2954    5.3178   -0.0011 N   0  0  0  0  0
    6.4357    4.6627    0.0391 C   0  0  0  0  0
    6.2185    3.3086   -0.0126 N   0  0  0  0  0
    7.8016    5.2553    0.1165 C   0  0  0  0  0
    8.4797    4.9328    1.4497 C   0  0  0  0  0
    9.8501    5.5561    1.5497 C   0  0  0  0  0
   10.0066    6.8316    2.1038 C   0  0  0  0  0
   11.2726    7.4196    2.1888 C   0  0  0  0  0
   12.4066    6.7466    1.7144 C   0  0  0  0  0
   12.2441    5.4687    1.1602 C   0  0  0  0  0
   10.9789    4.8809    1.0730 C   0  0  0  0  0
   13.7395    7.3320    1.7929 C   0  0  0  0  0
   13.9994    8.6935    1.8068 C   0  0  0  0  0
   15.7019    8.8896    1.8961 S   0  0  0  0  0
   15.9876    7.2429    1.9008 N   0  0  0  0  0
   14.8767    6.5293    1.8357 N   0  0  0  0  0
    6.9610    0.1758    2.6508 H   0  0  0  0  0
    6.6200    0.4776    0.9459 H   0  0  0  0  0
    5.8525   -0.8856    1.7831 H   0  0  0  0  0
    5.4233    2.0545    2.5292 H   0  0  0  0  0
    4.6455    0.6801    3.2784 H   0  0  0  0  0
    3.9025   -0.8939    0.5447 H   0  0  0  0  0
    2.3003   -0.1599    0.4863 H   0  0  0  0  0
    2.9574   -0.7146    2.0318 H   0  0  0  0  0
    3.1343    3.0296    2.2513 H   0  0  0  0  0
    2.3507    1.5795    2.8744 H   0  0  0  0  0
    1.9032    2.2024    1.2812 H   0  0  0  0  0
    3.3622    1.7818   -0.7177 H   0  0  0  0  0
    4.9380    1.0445   -0.5691 H   0  0  0  0  0
    3.2707    4.6311   -0.1094 H   0  0  0  0  0
    6.9359    2.5975   -0.0068 H   0  0  0  0  0
    7.7256    6.3429   -0.0096 H   0  0  0  0  0
    8.4056    4.8861   -0.7208 H   0  0  0  0  0
    8.5724    3.8458    1.5816 H   0  0  0  0  0
    7.8590    5.2763    2.2883 H   0  0  0  0  0
    9.1418    7.3753    2.4802 H   0  0  0  0  0
   11.3521    8.4022    2.6468 H   0  0  0  0  0
   13.1067    4.9192    0.7858 H   0  0  0  0  0
   10.8872    3.8903    0.6334 H   0  0  0  0  0
   13.3271    9.5348    1.7602 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL1089511

>  <PubChem CID>
46884659

>  <Formula>
C19H24N4S

>  <Molecular Weight>
340.489000

>  <IUPAC Name>
4-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]thiadiazole

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CSN=N3

>  <Isomeric SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CSN=N3

>  <InChI Std. ID>
InChI=1S/C19H24N4S/c1-4-19(2,3)11-16-12-20-18(21-16)10-7-14-5-8-15(9-6-14)17-13-24-23-22-17/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,20,21)

>  <InChI Key>
APZIDMYPKSRDGT-UHFFFAOYSA-N

