
 CHEMBL538503

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.4438   -0.1615   -0.0040 C   0  0  0  0  0
    4.7268   -1.0066    0.9580 N   0  0  0  0  0
    3.2683   -0.7955    0.8573 C   0  0  0  0  0
    2.6837   -1.1449   -0.4966 C   0  0  0  0  0
    2.1721   -0.1400   -1.3326 C   0  0  0  0  0
    1.6462   -0.4590   -2.5855 C   0  0  0  0  0
    1.6230   -1.7844   -3.0152 C   0  0  0  0  0
    2.1301   -2.7913   -2.1951 C   0  0  0  0  0
    2.6609   -2.4738   -0.9433 C   0  0  0  0  0
    5.1551   -0.7552    2.3482 C   0  0  0  0  0
    6.5854   -1.0940    2.5624 C   0  0  0  0  0
    7.2340   -2.2659    2.8760 C   0  0  0  0  0
    8.5949   -2.1047    2.7971 N   0  0  0  0  0
    8.7957   -0.8492    2.4348 C   0  0  0  0  0
    7.5971   -0.1764    2.4324 N   0  0  0  0  0
   10.0585   -0.2603    1.9639 C   0  0  0  0  0
   11.0292   -1.1520    1.4777 C   0  0  0  0  0
   12.2060   -0.6761    0.9171 C   0  0  0  0  0
   12.4611    0.6903    0.8688 C   0  0  0  0  0
   11.5347    1.6028    1.3922 C   0  0  0  0  0
   10.3008    1.1355    1.8983 C   0  0  0  0  0
    9.2963    1.9356    2.3998 O   0  0  0  0  0
    9.1670    3.2519    1.8734 C   0  0  0  0  0
   11.7816    2.9520    1.4059 O   0  0  0  0  0
   13.1480    3.3511    1.4626 C   0  0  0  0  0
   13.4624   -1.8919    0.1975 Br  0  0  0  0  0
    5.3007    0.9057    0.1995 H   0  0  0  0  0
    5.1292   -0.3619   -1.0333 H   0  0  0  0  0
    6.5172   -0.3748   -0.0044 H   0  0  0  0  0
    3.0133    0.2414    1.1150 H   0  0  0  0  0
    2.7528   -1.4276    1.5931 H   0  0  0  0  0
    2.1907    0.9001   -1.0164 H   0  0  0  0  0
    1.2592    0.3267   -3.2286 H   0  0  0  0  0
    1.2147   -2.0329   -3.9913 H   0  0  0  0  0
    2.1193   -3.8244   -2.5325 H   0  0  0  0  0
    3.0711   -3.2640   -0.3175 H   0  0  0  0  0
    4.5635   -1.3804    3.0298 H   0  0  0  0  0
    4.9663    0.2884    2.6334 H   0  0  0  0  0
    6.7954   -3.2302    3.0960 H   0  0  0  0  0
    7.5024    0.8006    2.1964 H   0  0  0  0  0
   10.8344   -2.2234    1.5096 H   0  0  0  0  0
   13.3852    1.0294    0.4116 H   0  0  0  0  0
    8.1405    3.5805    2.0664 H   0  0  0  0  0
    9.3179    3.2819    0.7891 H   0  0  0  0  0
    9.8290    3.9457    2.3995 H   0  0  0  0  0
   13.6062    3.2925    0.4704 H   0  0  0  0  0
   13.1762    4.3973    1.7817 H   0  0  0  0  0
   13.7146    2.7649    2.1945 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 40  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 43  1  0  0  0
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 25 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538503

>  <PubChem CID>
10319701

>  <Formula>
C20H22BrN3O2

>  <Molecular Weight>
416.319000

>  <IUPAC Name>
N-[[2-(5-bromo-2,3-dimethoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CC1=CC=CC=C1)CC2=CN=C(N2)C3=CC(=CC(=C3OC)OC)Br

>  <Isomeric SMILES>
CN(CC1=CC=CC=C1)CC2=CN=C(N2)C3=CC(=CC(=C3OC)OC)Br

>  <InChI Std. ID>
InChI=1S/C20H22BrN3O2/c1-24(12-14-7-5-4-6-8-14)13-16-11-22-20(23-16)17-9-15(21)10-18(25-2)19(17)26-3/h4-11H,12-13H2,1-3H3,(H,22,23)

>  <InChI Key>
NDIHRQSUWICICR-UHFFFAOYSA-N

