
 CHEMBL146557

 52 56  0  0  0  0  0  0  0  0999 V2000
    0.7646    1.1104    0.2891 C   0  0  0  0  0
   -0.6284    1.1944   -0.3252 C   0  0  0  0  0
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    0.7774   -1.3165   -0.0959 C   0  0  0  0  0
    1.0008   -0.2406    0.9807 C   0  0  0  0  0
    0.2344   -0.4094    2.2260 N   0  0  0  0  0
    0.3220    0.4505    3.3491 C   0  0  0  0  0
    1.0745    1.5839    3.5867 C   0  0  0  0  0
    0.9077    2.2331    4.8184 C   0  0  0  0  0
    0.0230    1.7326    5.7930 C   0  0  0  0  0
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   -0.5269   -0.0444    4.3384 C   0  0  0  0  0
   -1.0926   -1.2198    3.8763 N   0  0  0  0  0
   -0.6033   -1.4966    2.5938 C   0  0  0  0  0
   -0.8808   -2.5089    1.9743 O   0  0  0  0  0
   -2.2387    0.1750   -1.8482 C   0  0  0  0  0
   -2.6239    1.4788   -2.4824 C   0  0  0  0  0
   -3.1621    2.5827   -1.8404 C   0  0  0  0  0
   -3.4632    3.5652   -2.7609 N   0  0  0  0  0
   -3.1337    3.0685   -4.0063 C   0  0  0  0  0
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   -4.5026    6.6214   -0.8890 C   0  0  0  0  0
   -3.9386    5.3759   -1.1767 C   0  0  0  0  0
    1.5152    1.2421   -0.5030 H   0  0  0  0  0
    0.8973    1.9593    0.9607 H   0  0  0  0  0
   -0.6970    2.1881   -0.7807 H   0  0  0  0  0
   -1.3872    1.1384    0.4656 H   0  0  0  0  0
   -1.3851   -1.4585   -0.1019 H   0  0  0  0  0
   -0.6112   -1.9168   -1.6103 H   0  0  0  0  0
    0.8994   -2.3234    0.3171 H   0  0  0  0  0
    1.5627   -1.2147   -0.8580 H   0  0  0  0  0
    2.0539   -0.2951    1.2864 H   0  0  0  0  0
    1.7857    1.9725    2.8708 H   0  0  0  0  0
    1.4766    3.1371    5.0291 H   0  0  0  0  0
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   -1.7092   -1.8379    4.3767 H   0  0  0  0  0
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   -2.3585   -0.6147   -2.6018 H   0  0  0  0  0
   -3.3858    2.7127   -0.7913 H   0  0  0  0  0
   -3.2665    3.6582   -4.9014 H   0  0  0  0  0
   -2.2345    1.1806   -4.6676 H   0  0  0  0  0
   -4.8164    5.1757   -4.4740 H   0  0  0  0  0
   -5.8111    7.3497   -3.9375 H   0  0  0  0  0
   -5.6234    8.2937   -1.6525 H   0  0  0  0  0
   -4.4127    7.0391    0.1107 H   0  0  0  0  0
   -3.4007    4.8654   -0.3829 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
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 15 16  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
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 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
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 23 28  1  0  0  0
 24 25  1  0  0  0
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 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL146557

>  <PubChem CID>
10761828

>  <Formula>
C23H24N4O

>  <Molecular Weight>
372.472000

>  <IUPAC Name>
3-[1-[(1-phenylpyrrol-3-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CN(C=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CN(C=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C23H24N4O/c28-23-24-21-8-4-5-9-22(21)27(23)20-11-13-25(14-12-20)16-18-10-15-26(17-18)19-6-2-1-3-7-19/h1-10,15,17,20H,11-14,16H2,(H,24,28)

>  <InChI Key>
DZKGMYCNIICGIS-UHFFFAOYSA-N

