
 CHEMBL550117

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.1485    0.3724    0.4282 C   0  0  0  0  0
    2.5008    0.0611    0.0219 N   0  0  0  0  0
    3.4774    0.9935   -0.2588 C   0  0  0  0  0
    4.6090    0.4002   -0.5656 N   0  0  0  0  0
    4.3882   -0.9458   -0.4166 C   0  0  0  0  0
    3.0601   -1.2080   -0.0894 C   0  0  0  0  0
    2.3465   -2.4656    0.1827 C   0  0  0  0  0
    2.9230   -3.4464    1.0039 C   0  0  0  0  0
    2.2582   -4.6506    1.2596 C   0  0  0  0  0
    0.9980   -4.8743    0.7143 C   0  0  0  0  0
    0.4053   -3.9136   -0.1008 C   0  0  0  0  0
    1.0860   -2.7230   -0.3778 C   0  0  0  0  0
    0.1693   -6.3452    1.0438 Cl  0  0  0  0  0
    5.4648   -1.9100   -0.6022 C   0  0  0  0  0
    6.7132   -1.7604    0.0325 C   0  0  0  0  0
    7.7350   -2.6947   -0.1762 C   0  0  0  0  0
    7.5152   -3.7871   -1.0085 C   0  0  0  0  0
    6.2884   -3.9538   -1.6440 C   0  0  0  0  0
    5.2719   -3.0138   -1.4506 C   0  0  0  0  0
    8.7659   -4.9441   -1.2466 Cl  0  0  0  0  0
    7.0629   -0.4752    1.1434 Cl  0  0  0  0  0
    3.2871    2.4774   -0.1596 C   0  0  0  0  0
    3.2416    2.8710    1.2519 N   0  0  0  0  0
    3.0626    4.3045    1.4361 C   0  0  0  0  0
    1.6883    4.8244    1.0192 C   0  0  0  0  0
    1.6073    6.1765    1.7134 C   0  0  0  0  0
    2.3522    5.9961    3.0343 C   0  0  0  0  0
    3.1105    4.6734    2.9218 C   0  0  0  0  0
    0.8260   -0.3337    1.1962 H   0  0  0  0  0
    0.5081    0.3104   -0.4553 H   0  0  0  0  0
    1.0891    1.3776    0.8461 H   0  0  0  0  0
    3.8984   -3.2844    1.4565 H   0  0  0  0  0
    2.7295   -5.4025    1.8873 H   0  0  0  0  0
   -0.5794   -4.0853   -0.5272 H   0  0  0  0  0
    0.6162   -2.0028   -1.0434 H   0  0  0  0  0
    8.6956   -2.5709    0.3171 H   0  0  0  0  0
    6.1158   -4.8086   -2.2930 H   0  0  0  0  0
    4.3247   -3.1509   -1.9681 H   0  0  0  0  0
    2.3688    2.7562   -0.6869 H   0  0  0  0  0
    4.1241    2.9768   -0.6629 H   0  0  0  0  0
    4.1267    2.5802    1.6749 H   0  0  0  0  0
    3.8505    4.8599    0.9097 H   0  0  0  0  0
    0.8892    4.1675    1.3858 H   0  0  0  0  0
    1.5800    4.9200   -0.0655 H   0  0  0  0  0
    2.1120    6.9384    1.1074 H   0  0  0  0  0
    0.5731    6.5017    1.8619 H   0  0  0  0  0
    3.0352    6.8341    3.2081 H   0  0  0  0  0
    1.6543    5.9629    3.8782 H   0  0  0  0  0
    4.1375    4.7572    3.2929 H   0  0  0  0  0
    2.6028    3.9164    3.5339 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  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
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 12 35  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
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 18 37  1  0  0  0
 19 38  1  0  0  0
 22 23  1  0  0  0
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 24 28  1  0  0  0
 24 25  1  0  0  0
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 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL550117

>  <PubChem CID>
45271862

>  <Formula>
C22H22Cl3N3

>  <Molecular Weight>
434.789000

>  <IUPAC Name>
N-[[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methylimidazol-2-yl]methyl]cyclopentanamine

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C(=NC(=C1C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl)CNC4CCCC4

>  <Isomeric SMILES>
CN1C(=NC(=C1C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl)CNC4CCCC4

>  <InChI Std. ID>
InChI=1S/C22H22Cl3N3/c1-28-20(13-26-17-4-2-3-5-17)27-21(18-11-10-16(24)12-19(18)25)22(28)14-6-8-15(23)9-7-14/h6-12,17,26H,2-5,13H2,1H3

>  <InChI Key>
AXIPBUHREZEFKK-UHFFFAOYSA-N

