
 CHEMBL521142

 65 68  0  0  0  0  0  0  0  0999 V2000
    8.1714    5.2043   -7.3076 C   0  0  0  0  0
    9.4887    4.9977   -7.8918 N   0  0  0  0  0
    9.6790    5.5570   -9.2211 C   0  0  0  0  0
   10.4897    4.1595   -7.3937 C   0  0  0  0  0
   11.4867    3.8667   -8.0558 O   0  0  0  0  0
   10.3763    3.5453   -6.0425 C   0  0  0  0  0
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   10.7278    1.5810   -4.6543 C   0  0  0  0  0
   10.1984    2.2444   -3.5393 C   0  0  0  0  0
    9.8042    3.5859   -3.6890 C   0  0  0  0  0
    9.9151    4.2400   -4.9223 C   0  0  0  0  0
   10.0216    1.5841   -2.1846 C   0  0  0  0  0
   10.5922    0.2448   -2.0696 N   0  0  0  0  0
    9.7227   -0.8793   -2.3836 C   0  0  0  0  0
   11.8779    0.1134   -1.5267 C   0  0  0  0  0
   12.5673    1.0943   -1.2500 O   0  0  0  0  0
   12.3868   -1.3174   -1.3280 C   0  0  0  0  0
   13.6790   -1.3930   -0.6877 N   0  0  0  0  0
   13.8381   -1.3839    0.6803 C   0  0  0  0  0
   12.8838   -1.2999    1.4458 O   0  0  0  0  0
   15.2332   -1.5136    1.0781 C   0  0  0  0  0
   16.1995   -1.6061    0.1726 N   0  0  0  0  0
   17.3653   -1.7332    0.8744 C   0  0  0  0  0
   18.6765   -1.8638    0.3921 C   0  0  0  0  0
   19.7260   -1.9759    1.3095 C   0  0  0  0  0
   19.4744   -1.9466    2.6804 C   0  0  0  0  0
   18.1729   -1.8058    3.1780 C   0  0  0  0  0
   17.1302   -1.7126    2.2457 C   0  0  0  0  0
   15.7573   -1.5875    2.3565 N   0  0  0  0  0
   15.0210   -1.4473    3.6069 C   0  0  0  0  0
   14.5945   -2.7718    4.1983 C   0  0  0  0  0
   15.4454   -3.4898    5.0529 C   0  0  0  0  0
   15.0401   -4.7031    5.6152 C   0  0  0  0  0
   13.7782   -5.2177    5.3317 C   0  0  0  0  0
   12.9205   -4.5177    4.4887 C   0  0  0  0  0
   13.3249   -3.3035    3.9292 C   0  0  0  0  0
    7.9297    4.4659   -6.5438 H   0  0  0  0  0
    7.4121    5.1309   -8.0933 H   0  0  0  0  0
    8.1426    6.2109   -6.8794 H   0  0  0  0  0
    9.2698    6.5702   -9.2528 H   0  0  0  0  0
    9.1435    4.9233   -9.9372 H   0  0  0  0  0
   10.7337    5.5918   -9.5027 H   0  0  0  0  0
   11.2361    1.6921   -6.7433 H   0  0  0  0  0
   11.0880    0.5590   -4.5794 H   0  0  0  0  0
    9.4172    4.1372   -2.8333 H   0  0  0  0  0
    9.6430    5.2890   -4.9927 H   0  0  0  0  0
    8.9492    1.5116   -1.9632 H   0  0  0  0  0
   10.4657    2.2328   -1.4197 H   0  0  0  0  0
    9.0405   -0.6083   -3.1952 H   0  0  0  0  0
    9.1466   -1.1305   -1.4891 H   0  0  0  0  0
   10.2959   -1.7530   -2.6976 H   0  0  0  0  0
   12.5027   -1.7888   -2.3089 H   0  0  0  0  0
   11.6657   -1.8788   -0.7254 H   0  0  0  0  0
   14.5339   -1.2883   -1.2286 H   0  0  0  0  0
   18.8628   -1.8765   -0.6759 H   0  0  0  0  0
   20.7454   -2.0828    0.9468 H   0  0  0  0  0
   20.3060   -2.0334    3.3774 H   0  0  0  0  0
   17.9974   -1.7744    4.2467 H   0  0  0  0  0
   14.1644   -0.7868    3.4438 H   0  0  0  0  0
   15.6670   -0.9123    4.3142 H   0  0  0  0  0
   16.4314   -3.1095    5.3032 H   0  0  0  0  0
   15.7098   -5.2451    6.2778 H   0  0  0  0  0
   13.4616   -6.1602    5.7699 H   0  0  0  0  0
   11.9319   -4.9115    4.2678 H   0  0  0  0  0
   12.6239   -2.7719    3.2905 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  4  1  0  0  0
  2  3  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
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 24 25  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL521142

>  <PubChem CID>
44579929

>  <Formula>
C28H29N5O3

>  <Molecular Weight>
483.572000

>  <IUPAC Name>
1-benzyl-N-[2-[[4-(dimethylcarbamoyl)phenyl]methyl-methylamino]-2-oxoethyl]benzimidazole-2-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)C(=O)C1=CC=C(C=C1)CN(C)C(=O)CNC(=O)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4

>  <Isomeric SMILES>
CN(C)C(=O)C1=CC=C(C=C1)CN(C)C(=O)CNC(=O)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H29N5O3/c1-31(2)28(36)22-15-13-21(14-16-22)18-32(3)25(34)17-29-27(35)26-30-23-11-7-8-12-24(23)33(26)19-20-9-5-4-6-10-20/h4-16H,17-19H2,1-3H3,(H,29,35)

>  <InChI Key>
BQMBYOCXBIERMT-UHFFFAOYSA-N

