
 CHEMBL483653

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.8360   -1.0796   -6.8342 C   0  0  0  0  0
    1.2113   -1.9093   -5.9064 C   0  0  0  0  0
    1.9247   -2.3969   -4.8088 C   0  0  0  0  0
    3.2731   -2.0598   -4.6229 C   0  0  0  0  0
    3.8891   -1.2226   -5.5677 C   0  0  0  0  0
    3.1743   -0.7359   -6.6660 C   0  0  0  0  0
    4.0400   -2.5843   -3.4281 C   0  0  0  0  0
    4.0297   -1.6433   -2.3176 N   0  0  0  0  0
    4.9773   -0.6603   -2.0987 C   0  0  0  0  0
    6.1739   -0.3135   -2.7397 C   0  0  0  0  0
    6.8616    0.8072   -2.2555 C   0  0  0  0  0
    6.3676    1.5492   -1.1825 C   0  0  0  0  0
    5.1825    1.1747   -0.5422 C   0  0  0  0  0
    4.4914    0.0439   -1.0026 C   0  0  0  0  0
    3.3545   -0.5357   -0.5078 N   0  0  0  0  0
    3.1145   -1.5857   -1.2838 C   0  0  0  0  0
    2.0285   -2.5133   -0.9883 C   0  0  0  0  0
    1.7664   -3.5186   -1.6401 O   0  0  0  0  0
    1.3243   -2.1603    0.1477 N   0  0  0  0  0
    0.2308   -2.9401    0.6915 C   0  0  0  0  0
    0.7115   -4.0017    1.6703 C   0  0  0  0  0
   -0.4597   -4.8358    2.1447 C   0  0  0  0  0
   -0.8271   -5.8011    1.4845 O   0  0  0  0  0
   -1.0444   -4.3709    3.3148 N   0  0  0  0  0
   -2.1625   -4.9235    3.9878 C   0  0  0  0  0
   -2.5928   -4.2718    5.1626 C   0  0  0  0  0
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   -4.3978   -5.9227    5.3814 C   0  0  0  0  0
   -3.9600   -6.5723    4.2238 C   0  0  0  0  0
   -2.8439   -6.0590    3.5404 C   0  0  0  0  0
   -5.4516   -6.2173    6.2078 N   0  0  0  0  0
   -5.4256   -5.2960    7.1431 C   0  0  0  0  0
   -4.3878   -4.4243    6.9592 N   0  0  0  0  0
    1.2797   -0.7014   -7.6870 H   0  0  0  0  0
    0.1662   -2.1793   -6.0359 H   0  0  0  0  0
    1.4141   -3.0496   -4.1030 H   0  0  0  0  0
    4.9332   -0.9390   -5.4608 H   0  0  0  0  0
    3.6639   -0.0904   -7.3904 H   0  0  0  0  0
    5.0847   -2.7708   -3.7080 H   0  0  0  0  0
    3.6536   -3.5491   -3.0932 H   0  0  0  0  0
    6.5697   -0.8814   -3.5750 H   0  0  0  0  0
    7.7949    1.1061   -2.7284 H   0  0  0  0  0
    6.9127    2.4239   -0.8344 H   0  0  0  0  0
    4.7999    1.7396    0.3004 H   0  0  0  0  0
    1.6618   -1.3256    0.6204 H   0  0  0  0  0
   -0.3231   -3.4003   -0.1342 H   0  0  0  0  0
   -0.4442   -2.2378    1.1915 H   0  0  0  0  0
    1.2298   -3.5461    2.5225 H   0  0  0  0  0
    1.4352   -4.6751    1.1942 H   0  0  0  0  0
   -0.6270   -3.5563    3.7454 H   0  0  0  0  0
   -2.0889   -3.3910    5.5469 H   0  0  0  0  0
   -4.4781   -7.4525    3.8609 H   0  0  0  0  0
   -2.5411   -6.5922    2.6427 H   0  0  0  0  0
   -6.1197   -5.2112    7.9678 H   0  0  0  0  0
   -4.1681   -3.6387    7.5554 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
 31 32  2  0  0  0
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 32 54  1  0  0  0
 33 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL483653

>  <PubChem CID>
44580046

>  <Formula>
C25H22N6O2

>  <Molecular Weight>
438.491000

>  <IUPAC Name>
N-[3-(3H-benzimidazol-5-ylamino)-3-oxopropyl]-1-benzylbenzimidazole-2-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2C(=O)NCCC(=O)NC4=CC5=C(C=C4)N=CN5

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2C(=O)NCCC(=O)NC4=CC5=C(C=C4)N=CN5

>  <InChI Std. ID>
InChI=1S/C25H22N6O2/c32-23(29-18-10-11-19-21(14-18)28-16-27-19)12-13-26-25(33)24-30-20-8-4-5-9-22(20)31(24)15-17-6-2-1-3-7-17/h1-11,14,16H,12-13,15H2,(H,26,33)(H,27,28)(H,29,32)

>  <InChI Key>
BTVKICRGQNLDIK-UHFFFAOYSA-N

