
 CHEMBL489808

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.4597    1.2833   -4.9990 C   0  0  0  0  0
    0.6398    0.2367   -4.5856 C   0  0  0  0  0
    1.1877   -0.8623   -3.9203 C   0  0  0  0  0
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    3.2043   -1.9259   -1.4977 N   0  0  0  0  0
    4.2684   -1.3938   -0.7959 C   0  0  0  0  0
    5.5325   -0.9203   -1.1732 C   0  0  0  0  0
    6.3620   -0.4241   -0.1605 C   0  0  0  0  0
    5.9454   -0.4026    1.1703 C   0  0  0  0  0
    4.6827   -0.8864    1.5298 C   0  0  0  0  0
    3.8396   -1.3925    0.5303 C   0  0  0  0  0
    2.5893   -1.9384    0.6446 N   0  0  0  0  0
    2.2344   -2.2914   -0.5845 C   0  0  0  0  0
    0.9838   -2.9898   -0.8389 C   0  0  0  0  0
    0.6588   -3.4832   -1.9150 O   0  0  0  0  0
    0.1894   -3.1010    0.2795 N   0  0  0  0  0
   -1.1074   -3.7432    0.2888 C   0  0  0  0  0
   -1.0371   -5.2620    0.2213 C   0  0  0  0  0
   -0.3990   -5.8094    1.4798 C   0  0  0  0  0
   -1.0560   -5.9232    2.5096 O   0  0  0  0  0
    0.9395   -6.1158    1.3113 N   0  0  0  0  0
    1.8425   -6.5794    2.2901 C   0  0  0  0  0
    3.0890   -7.0364    1.8293 C   0  0  0  0  0
    3.9897   -7.5370    2.7778 C   0  0  0  0  0
    3.7143   -7.5663    4.1384 C   0  0  0  0  0
    2.4823   -7.0753    4.5953 C   0  0  0  0  0
    1.5549   -6.5927    3.6576 C   0  0  0  0  0
    4.8666   -8.1376    4.7211 C   0  0  0  0  0
    5.7977   -8.4564    3.8177 N   0  0  0  0  0
    5.2404   -8.0822    2.6521 N   0  0  0  0  0
    1.0326    2.1367   -5.5190 H   0  0  0  0  0
   -0.4287    0.2730   -4.7828 H   0  0  0  0  0
    0.5244   -1.6701   -3.6193 H   0  0  0  0  0
    4.4474    0.1235   -3.8930 H   0  0  0  0  0
    3.4690    2.0498   -5.0675 H   0  0  0  0  0
    4.1840   -2.2943   -3.2896 H   0  0  0  0  0
    2.6159   -3.0369   -3.1689 H   0  0  0  0  0
    5.8712   -0.9328   -2.2028 H   0  0  0  0  0
    7.3503   -0.0471   -0.4168 H   0  0  0  0  0
    6.6076   -0.0106    1.9387 H   0  0  0  0  0
    4.3556   -0.8805    2.5638 H   0  0  0  0  0
    0.5780   -2.7110    1.1373 H   0  0  0  0  0
   -1.6722   -3.3703   -0.5729 H   0  0  0  0  0
   -1.6204   -3.4151    1.1989 H   0  0  0  0  0
   -0.4938   -5.6018   -0.6672 H   0  0  0  0  0
   -2.0465   -5.6840    0.1501 H   0  0  0  0  0
    1.3048   -6.0469    0.3696 H   0  0  0  0  0
    3.3434   -7.0337    0.7751 H   0  0  0  0  0
    2.2380   -7.0719    5.6534 H   0  0  0  0  0
    0.6103   -6.2158    4.0397 H   0  0  0  0  0
    5.0595   -8.3373    5.7670 H   0  0  0  0  0
    5.7663   -8.2345    1.7996 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
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 13 14  2  0  0  0
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 15 16  2  0  0  0
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 17 18  2  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 48  1  0  0  0
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 22 23  2  0  0  0
 24 25  1  0  0  0
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 25 30  1  0  0  0
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 26 51  1  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
 33 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL489808

>  <PubChem CID>
44579849

>  <Formula>
C25H22N6O2

>  <Molecular Weight>
438.491000

>  <IUPAC Name>
1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide

>  <XlogP>
3.1

>  <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)C=NN5

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2C(=O)NCCC(=O)NC4=CC5=C(C=C4)C=NN5

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

>  <InChI Key>
WGNIFJICFCFWKC-UHFFFAOYSA-N

