
 CHEMBL211539

 49 52  0  0  0  0  0  0  0  0999 V2000
    6.2480   -9.0897    1.8085 C   0  0  0  0  0
    6.4648   -7.8191    1.0501 C   0  0  0  0  0
    6.5679   -6.6094    1.6323 C   0  0  0  0  0
    6.8246   -5.4899    0.8471 N   0  0  0  0  0
    7.0160   -4.1920    1.2406 C   0  0  0  0  0
    7.3459   -3.4991    0.0953 C   0  0  0  0  0
    7.2750   -4.3291   -1.0058 N   0  0  0  0  0
    6.9811   -5.5260   -0.5351 C   0  0  0  0  0
    6.8394   -6.8033   -1.1620 C   0  0  0  0  0
    6.5977   -7.8943   -0.4053 C   0  0  0  0  0
    7.0197   -6.9062   -3.0161 Br  0  0  0  0  0
    7.7896   -2.0774   -0.0476 C   0  0  0  0  0
    9.2209   -1.9474    0.3044 N   0  0  0  0  0
   10.0968   -2.6778   -0.6498 C   0  0  0  0  0
   10.1114   -2.1227   -2.0940 C   0  0  0  0  0
   10.4279   -0.6729   -2.0965 N   0  0  0  0  0
    9.6217    0.1178   -1.1469 C   0  0  0  0  0
    9.6372   -0.5222    0.2641 C   0  0  0  0  0
   10.5962   -0.1764   -3.4099 C   0  0  0  0  0
   11.7781   -0.5590   -4.0800 C   0  0  0  0  0
   12.0553   -0.1561   -5.3875 C   0  0  0  0  0
   11.1553    0.6562   -6.0620 C   0  0  0  0  0
    9.9806    1.0596   -5.4296 C   0  0  0  0  0
    9.6839    0.6400   -4.1215 C   0  0  0  0  0
    8.5246    1.0357   -3.5017 O   0  0  0  0  0
    7.3766    1.1519   -4.3341 C   0  0  0  0  0
    7.0711   -9.7890    1.6258 H   0  0  0  0  0
    5.3111   -9.5667    1.5041 H   0  0  0  0  0
    6.1993   -8.9125    2.8883 H   0  0  0  0  0
    6.4874   -6.4507    2.7008 H   0  0  0  0  0
    6.9714   -3.8878    2.2759 H   0  0  0  0  0
    6.4977   -8.8731   -0.8672 H   0  0  0  0  0
    7.1895   -1.4654    0.6376 H   0  0  0  0  0
    7.5606   -1.7336   -1.0618 H   0  0  0  0  0
    9.8571   -3.7465   -0.6679 H   0  0  0  0  0
   11.1209   -2.6330   -0.2534 H   0  0  0  0  0
   10.8684   -2.6874   -2.6520 H   0  0  0  0  0
    9.1459   -2.3007   -2.5830 H   0  0  0  0  0
   10.0250    1.1347   -1.0740 H   0  0  0  0  0
    8.5754    0.1810   -1.4537 H   0  0  0  0  0
   10.6532   -0.4519    0.6750 H   0  0  0  0  0
    9.0039    0.0660    0.9397 H   0  0  0  0  0
   12.5083   -1.1745   -3.5585 H   0  0  0  0  0
   12.9779   -0.4698   -5.8676 H   0  0  0  0  0
   11.3687    0.9846   -7.0754 H   0  0  0  0  0
    9.3087    1.7161   -5.9726 H   0  0  0  0  0
    7.3000    0.3254   -5.0489 H   0  0  0  0  0
    7.3724    2.1185   -4.8469 H   0  0  0  0  0
    6.4938    1.1160   -3.6881 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  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
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 15 16  1  0  0  0
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 16 19  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
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 21 22  2  0  0  0
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 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL211539

>  <PubChem CID>
11661609

>  <Formula>
C20H23BrN4O

>  <Molecular Weight>
415.335000

>  <IUPAC Name>
8-bromo-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-methylimidazo[1,2-a]pyridine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CN2C=C(N=C2C(=C1)Br)CN3CCN(CC3)C4=CC=CC=C4OC

>  <Isomeric SMILES>
CC1=CN2C=C(N=C2C(=C1)Br)CN3CCN(CC3)C4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C20H23BrN4O/c1-15-11-17(21)20-22-16(14-25(20)12-15)13-23-7-9-24(10-8-23)18-5-3-4-6-19(18)26-2/h3-6,11-12,14H,7-10,13H2,1-2H3

>  <InChI Key>
BSDZATNMASVMIK-UHFFFAOYSA-N

