
 CHEMBL490201

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.2725   -2.8501 C   0  0  0  0  0
    2.7996    2.9784   -1.7119 N   0  0  0  0  0
    1.3659    3.1880   -1.8811 C   0  0  0  0  0
    0.6893    2.0148   -2.5552 C   0  0  0  0  0
    0.2070    0.9444   -1.7860 C   0  0  0  0  0
   -0.4202   -0.1454   -2.3936 C   0  0  0  0  0
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   -0.0917    0.8817   -4.5591 C   0  0  0  0  0
    0.5432    1.9685   -3.9492 C   0  0  0  0  0
   -1.2468   -1.3245   -4.4315 C   0  0  0  0  0
   -1.7937   -1.2204   -5.6191 N   0  0  0  0  0
   -2.3790   -2.5675   -5.8717 C   0  0  0  0  0
   -1.7283   -3.5077   -4.8566 C   0  0  0  0  0
   -1.3101   -2.5679   -3.8412 N   0  0  0  0  0
    3.2337    2.3057   -0.5747 C   0  0  0  0  0
    2.4962    2.1121    0.3966 O   0  0  0  0  0
    4.6937    1.8595   -0.5083 C   0  0  0  0  0
    5.5047    2.8802    0.1192 N   0  0  0  0  0
    6.7108    3.2941   -0.3859 C   0  0  0  0  0
    7.1598    2.8398   -1.4359 O   0  0  0  0  0
    7.3792    4.2872    0.4395 C   0  0  0  0  0
    6.7521    4.9117    1.4287 N   0  0  0  0  0
    7.6529    5.8136    1.9331 C   0  0  0  0  0
    7.4940    6.7481    2.9680 C   0  0  0  0  0
    8.5735    7.5736    3.3050 C   0  0  0  0  0
    9.7876    7.4712    2.6258 C   0  0  0  0  0
    9.9628    6.5461    1.5913 C   0  0  0  0  0
    8.8711    5.7287    1.2687 C   0  0  0  0  0
    8.6881    4.7162    0.3478 N   0  0  0  0  0
    9.7178    4.2110   -0.5513 C   0  0  0  0  0
   10.8459    3.5259    0.1864 C   0  0  0  0  0
   12.1694    3.9521   -0.0052 C   0  0  0  0  0
   13.2212    3.3323    0.6709 C   0  0  0  0  0
   12.9649    2.2714    1.5359 C   0  0  0  0  0
   11.6584    1.8240    1.7206 C   0  0  0  0  0
   10.6042    2.4426    1.0459 C   0  0  0  0  0
    4.6505    3.5757   -2.5143 H   0  0  0  0  0
    3.2357    4.0962   -3.4334 H   0  0  0  0  0
    3.7411    2.3792   -3.4750 H   0  0  0  0  0
    1.2027    4.1082   -2.4550 H   0  0  0  0  0
    0.8967    3.3611   -0.9046 H   0  0  0  0  0
    0.3095    0.9625   -0.7013 H   0  0  0  0  0
   -0.8133   -0.9456   -1.7727 H   0  0  0  0  0
   -0.2110    0.8608   -5.6401 H   0  0  0  0  0
    0.9125    2.7807   -4.5706 H   0  0  0  0  0
   -3.4633   -2.5149   -5.7205 H   0  0  0  0  0
   -2.1841   -2.8885   -6.8988 H   0  0  0  0  0
   -0.8539   -4.0037   -5.2928 H   0  0  0  0  0
   -2.4207   -4.2603   -4.4724 H   0  0  0  0  0
   -0.5142   -2.8382   -3.2749 H   0  0  0  0  0
    5.0750    1.5784   -1.4930 H   0  0  0  0  0
    4.7487    0.9652    0.1201 H   0  0  0  0  0
    5.2019    3.3008    0.9958 H   0  0  0  0  0
    6.5481    6.8237    3.4921 H   0  0  0  0  0
    8.4631    8.3002    4.1063 H   0  0  0  0  0
   10.6160    8.1177    2.9075 H   0  0  0  0  0
   10.9133    6.4681    1.0762 H   0  0  0  0  0
   10.0782    5.0757   -1.1220 H   0  0  0  0  0
    9.2980    3.5108   -1.2720 H   0  0  0  0  0
   12.3920    4.7780   -0.6778 H   0  0  0  0  0
   14.2408    3.6780    0.5231 H   0  0  0  0  0
   13.7839    1.7910    2.0650 H   0  0  0  0  0
   11.4594    0.9933    2.3930 H   0  0  0  0  0
    9.5925    2.0747    1.2049 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 15  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
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 13 14  1  0  0  0
 13 48  1  0  0  0
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 14 50  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 35 36  2  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL490201

>  <PubChem CID>
44579795

>  <Formula>
C28H28N6O2

>  <Molecular Weight>
480.572000

>  <IUPAC Name>
1-benzyl-N-[2-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-methylamino]-2-oxoethyl]benzimidazole-2-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CC1=CC=C(C=C1)C2=NCCN2)C(=O)CNC(=O)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5

>  <Isomeric SMILES>
CN(CC1=CC=C(C=C1)C2=NCCN2)C(=O)CNC(=O)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H28N6O2/c1-33(18-21-11-13-22(14-12-21)26-29-15-16-30-26)25(35)17-31-28(36)27-32-23-9-5-6-10-24(23)34(27)19-20-7-3-2-4-8-20/h2-14H,15-19H2,1H3,(H,29,30)(H,31,36)

>  <InChI Key>
SHKZPYVPIUETPG-UHFFFAOYSA-N

