
 CHEMBL1093459

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.9718   -0.6533   -1.3437 C   0  0  0  0  0
    2.9753    0.5781   -0.4450 C   0  0  0  0  0
    4.0108    1.6931   -0.7900 C   0  0  0  0  0
    5.4408    1.1226   -0.7274 C   0  0  0  0  0
    3.7493    2.2360   -2.2081 C   0  0  0  0  0
    3.8166    2.8180    0.2723 C   0  0  0  0  0
    4.7284    3.9913    0.1480 C   0  0  0  0  0
    4.6416    5.1636   -0.5714 C   0  0  0  0  0
    5.7300    5.9637   -0.3399 N   0  0  0  0  0
    6.4710    5.3136    0.5328 C   0  0  0  0  0
    5.8973    4.1109    0.8552 N   0  0  0  0  0
    7.7433    5.7808    1.1563 C   0  0  0  0  0
    7.5594    7.0582    1.9809 C   0  0  0  0  0
    6.6476    6.8858    3.1745 C   0  0  0  0  0
    7.1354    6.4212    4.3989 C   0  0  0  0  0
    6.2738    6.2648    5.4925 C   0  0  0  0  0
    4.9055    6.5599    5.3848 C   0  0  0  0  0
    4.4255    7.0150    4.1486 C   0  0  0  0  0
    5.2839    7.1757    3.0580 C   0  0  0  0  0
    3.9825    6.4314    6.5188 C   0  0  0  0  0
    2.8535    7.1686    6.8373 C   0  0  0  0  0
    2.2468    6.6800    8.0284 C   0  0  0  0  0
    2.8264    5.6380    8.6157 N   0  0  0  0  0
    4.1544    5.2090    7.7156 S   0  0  0  0  0
    2.2119   -1.3604   -0.9943 H   0  0  0  0  0
    3.9326   -1.1741   -1.3243 H   0  0  0  0  0
    2.7286   -0.4007   -2.3790 H   0  0  0  0  0
    3.1448    0.2381    0.5854 H   0  0  0  0  0
    1.9653    1.0087   -0.4618 H   0  0  0  0  0
    5.6542    0.7001    0.2609 H   0  0  0  0  0
    6.1942    1.8897   -0.9356 H   0  0  0  0  0
    5.5936    0.3329   -1.4708 H   0  0  0  0  0
    2.7427    2.6613   -2.2878 H   0  0  0  0  0
    3.8435    1.4519   -2.9663 H   0  0  0  0  0
    4.4674    3.0156   -2.4824 H   0  0  0  0  0
    3.9366    2.3904    1.2780 H   0  0  0  0  0
    2.7821    3.1852    0.2273 H   0  0  0  0  0
    3.8527    5.4728   -1.2433 H   0  0  0  0  0
    6.2682    3.4408    1.5151 H   0  0  0  0  0
    8.4664    5.9774    0.3552 H   0  0  0  0  0
    8.1733    4.9886    1.7817 H   0  0  0  0  0
    7.1792    7.8702    1.3465 H   0  0  0  0  0
    8.5412    7.3983    2.3362 H   0  0  0  0  0
    8.1910    6.1895    4.5191 H   0  0  0  0  0
    6.6983    5.9268    6.4353 H   0  0  0  0  0
    3.3711    7.2436    4.0098 H   0  0  0  0  0
    4.8780    7.5206    2.1069 H   0  0  0  0  0
    2.4884    8.0091    6.2630 H   0  0  0  0  0
    1.3566    7.0797    8.4972 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  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1093459

>  <PubChem CID>
46884630

>  <Formula>
C20H25N3S

>  <Molecular Weight>
339.501000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=NS3

>  <Isomeric SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=NS3

>  <InChI Std. ID>
InChI=1S/C20H25N3S/c1-4-20(2,3)13-17-14-21-19(23-17)10-7-15-5-8-16(9-6-15)18-11-12-22-24-18/h5-6,8-9,11-12,14H,4,7,10,13H2,1-3H3,(H,21,23)

>  <InChI Key>
GRCKAQPBPSKRBX-UHFFFAOYSA-N

