
 CHEMBL491830

 66 70  0  0  0  0  0  0  0  0999 V2000
    3.0214   -0.8352    1.5450 C   0  0  0  0  0
    2.4990   -0.1122    0.3100 C   0  0  0  0  0
    3.1469    1.1801    0.0487 N   0  0  0  0  0
    2.3454    2.3882    0.2661 C   0  0  0  0  0
    2.2697    2.8286    1.7396 C   0  0  0  0  0
    1.8995    2.0183    2.5971 O   0  0  0  0  0
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    2.0793    4.5886    3.3964 C   0  0  0  0  0
    2.8053    5.8135    3.9705 C   0  0  0  0  0
    2.8961    6.9190    2.9847 N   0  0  0  0  0
    3.5037    6.4641    1.7094 C   0  0  0  0  0
    2.7918    5.2251    1.1261 C   0  0  0  0  0
    3.2810    8.1893    3.4672 C   0  0  0  0  0
    3.2131    8.5377    4.8251 C   0  0  0  0  0
    3.5713    9.8142    5.2496 C   0  0  0  0  0
    3.9881   10.7918    4.4276 N   0  0  0  0  0
    4.0273   10.4744    3.1227 C   0  0  0  0  0
    3.6835    9.2257    2.6114 C   0  0  0  0  0
    4.4987    1.3625   -0.2933 C   0  0  0  0  0
    4.9612    2.5091   -0.2492 O   0  0  0  0  0
    5.3269    0.2173   -0.6959 C   0  0  0  0  0
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    7.1555   -3.8149   -1.6541 C   0  0  0  0  0
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    6.7066    0.2037   -0.8648 N   0  0  0  0  0
    7.6229    1.3312   -0.7494 C   0  0  0  0  0
    7.9414    1.9447   -2.0949 C   0  0  0  0  0
    7.1403    2.9625   -2.6328 C   0  0  0  0  0
    7.4265    3.5142   -3.8837 C   0  0  0  0  0
    8.5190    3.0575   -4.6156 C   0  0  0  0  0
    9.3281    2.0517   -4.0951 C   0  0  0  0  0
    9.0428    1.5007   -2.8437 C   0  0  0  0  0
    2.5300   -1.8086    1.6421 H   0  0  0  0  0
    2.8175   -0.2689    2.4566 H   0  0  0  0  0
    4.0999   -1.0061    1.5098 H   0  0  0  0  0
    1.4222    0.0537    0.4350 H   0  0  0  0  0
    2.5901   -0.7409   -0.5795 H   0  0  0  0  0
    1.3186    2.1915   -0.0658 H   0  0  0  0  0
    2.7081    3.1742   -0.3938 H   0  0  0  0  0
    2.1442    3.7717    4.1239 H   0  0  0  0  0
    1.0143    4.8219    3.2685 H   0  0  0  0  0
    2.2304    6.1029    4.8548 H   0  0  0  0  0
    3.8160    5.5291    4.2899 H   0  0  0  0  0
    3.4492    7.2269    0.9280 H   0  0  0  0  0
    4.5620    6.2294    1.8815 H   0  0  0  0  0
    1.8084    5.5091    0.7319 H   0  0  0  0  0
    3.3974    4.8665    0.2915 H   0  0  0  0  0
    2.8826    7.8507    5.5924 H   0  0  0  0  0
    3.5211   10.0829    6.3011 H   0  0  0  0  0
    4.3452   11.2758    2.4617 H   0  0  0  0  0
    3.7287    9.1125    1.5370 H   0  0  0  0  0
    4.9907   -3.7219   -1.5870 H   0  0  0  0  0
    7.1825   -4.8799   -1.8719 H   0  0  0  0  0
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    9.2785   -1.1905   -1.1405 H   0  0  0  0  0
    8.5412    0.9656   -0.2739 H   0  0  0  0  0
    7.2200    2.0704   -0.0537 H   0  0  0  0  0
    6.2830    3.3427   -2.0834 H   0  0  0  0  0
    6.7928    4.2998   -4.2869 H   0  0  0  0  0
    8.7388    3.4842   -5.5905 H   0  0  0  0  0
   10.1812    1.6923   -4.6650 H   0  0  0  0  0
    9.6937    0.7185   -2.4631 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3 19  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL491830

>  <PubChem CID>
44579812

>  <Formula>
C28H30N6O2

>  <Molecular Weight>
482.588000

>  <IUPAC Name>
1-benzyl-N-ethyl-N-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]benzimidazole-2-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC(=O)N1CCN(CC1)C2=CC=NC=C2)C(=O)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5

>  <Isomeric SMILES>
CCN(CC(=O)N1CCN(CC1)C2=CC=NC=C2)C(=O)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H30N6O2/c1-2-31(21-26(35)33-18-16-32(17-19-33)23-12-14-29-15-13-23)28(36)27-30-24-10-6-7-11-25(24)34(27)20-22-8-4-3-5-9-22/h3-15H,2,16-21H2,1H3

>  <InChI Key>
NUWALMDPKZLJTN-UHFFFAOYSA-N

