
 CHEMBL538503

 52 52  0  0  0  0  0  0  0  0999 V2000
    4.9020   -1.8254   -1.1825 C   0  0  0  0  0
    5.8200   -1.0043   -0.3737 N   0  0  0  0  0
    6.4096   -1.7754    0.7486 C   0  0  0  0  0
    7.2644   -2.9288    0.2830 C   0  0  0  0  0
    8.2227   -2.7410   -0.7297 C   0  0  0  0  0
    9.0289   -3.8060   -1.1405 C   0  0  0  0  0
    8.9020   -5.0567   -0.5315 C   0  0  0  0  0
    7.9598   -5.2491    0.4816 C   0  0  0  0  0
    7.1352   -4.1921    0.8841 C   0  0  0  0  0
    5.1154    0.2210    0.0767 C   0  0  0  0  0
    5.9514    1.0609    1.0053 C   0  0  0  0  0
    7.2086    1.5642    0.7620 C   0  0  0  0  0
    7.6401    2.2007    1.8692 N   0  0  0  0  0
    6.6277    2.0906    2.7622 C   0  0  0  0  0
    5.5851    1.4001    2.2492 N   0  0  0  0  0
    6.6699    2.6492    4.1471 C   0  0  0  0  0
    5.4788    2.7475    4.8880 C   0  0  0  0  0
    5.4794    3.2705    6.1753 C   0  0  0  0  0
    6.6665    3.6988    6.7581 C   0  0  0  0  0
    7.8858    3.6087    6.0557 C   0  0  0  0  0
    7.8922    3.0791    4.7313 C   0  0  0  0  0
    9.0367    2.9418    3.9978 O   0  0  0  0  0
   10.3319    3.2137    4.3866 C   0  0  0  0  0
    9.0497    4.0181    6.6322 O   0  0  0  0  0
    9.1802    4.5542    7.8974 C   0  0  0  0  0
    3.8388    3.4055    7.1465 Br  0  0  0  0  0
    1.8748    1.0963    4.2070 Cl  0  0  0  0  0
    1.9257    2.1354   -0.1113 Cl  0  0  0  0  0
    4.5047   -1.2311   -2.0343 H   0  0  0  0  0
    4.0481   -2.1931   -0.5703 H   0  0  0  0  0
    5.4316   -2.6951   -1.6226 H   0  0  0  0  0
    7.1190   -1.1278    1.3017 H   0  0  0  0  0
    5.6267   -2.1019    1.4701 H   0  0  0  0  0
    8.3349   -1.7729   -1.2028 H   0  0  0  0  0
    9.7584   -3.6594   -1.9281 H   0  0  0  0  0
    9.5365   -5.8774   -0.8426 H   0  0  0  0  0
    7.8686   -6.2160    0.9597 H   0  0  0  0  0
    6.4161   -4.3514    1.6765 H   0  0  0  0  0
    4.1671   -0.0463    0.5970 H   0  0  0  0  0
    4.8632    0.8416   -0.8098 H   0  0  0  0  0
    7.7868    1.4523   -0.1454 H   0  0  0  0  0
    4.6854    1.1449    2.7121 H   0  0  0  0  0
    4.5373    2.4342    4.4656 H   0  0  0  0  0
    6.6307    4.0991    7.7613 H   0  0  0  0  0
   11.0158    2.9618    3.5505 H   0  0  0  0  0
   10.6134    2.5859    5.2589 H   0  0  0  0  0
   10.4525    4.2938    4.6137 H   0  0  0  0  0
    8.6019    5.4982    7.9777 H   0  0  0  0  0
   10.2510    4.7809    8.0839 H   0  0  0  0  0
    8.8395    3.8252    8.6637 H   0  0  0  0  0
    2.7324    0.5452    5.1314 H   0  0  0  0  0
    1.0003    2.8495    0.6138 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 42  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
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 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 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 25 48  1  0  0  0
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 25 50  1  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538503

>  <PubChem CID>
45264550

>  <Formula>
C20H24BrCl2N3O2

>  <Molecular Weight>
489.235000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H22BrN3O2.2ClH/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);2*1H

>  <InChI Key>
SNYXQHGKDARJGJ-UHFFFAOYSA-N

