
 CHEMBL489192

 63 67  0  0  0  0  0  0  0  0999 V2000
    9.3360   -2.8107   -9.0342 C   0  0  0  0  0
   10.5140   -2.1681   -8.4276 C   0  0  0  0  0
   10.5834   -1.1630   -7.5872 N   0  0  0  0  0
   11.9432   -1.0368   -7.3819 C   0  0  0  0  0
   12.6785   -1.9258   -8.0722 N   0  0  0  0  0
   11.7313   -2.6781   -8.7624 O   0  0  0  0  0
   12.5068   -0.0242   -6.4936 C   0  0  0  0  0
   11.6654    0.8581   -5.8034 C   0  0  0  0  0
   12.1935    1.8369   -4.9531 C   0  0  0  0  0
   13.5768    1.9521   -4.7635 C   0  0  0  0  0
   14.4189    1.0716   -5.4595 C   0  0  0  0  0
   13.8908    0.0938   -6.3110 C   0  0  0  0  0
   14.1869    3.0424   -3.9098 C   0  0  0  0  0
   13.4104    3.3805   -2.7179 N   0  0  0  0  0
   12.6759    4.6348   -2.7594 C   0  0  0  0  0
   13.5227    2.7302   -1.4939 C   0  0  0  0  0
   12.9911    3.1805   -0.4725 O   0  0  0  0  0
   14.4128    1.4881   -1.3787 C   0  0  0  0  0
   15.6996    1.8680   -0.8292 N   0  0  0  0  0
   16.8752    1.7787   -1.5357 C   0  0  0  0  0
   16.9187    1.2829   -2.6583 O   0  0  0  0  0
   18.0274    2.3415   -0.8482 C   0  0  0  0  0
   17.9482    2.8934    0.3556 N   0  0  0  0  0
   19.2288    3.2903    0.6692 C   0  0  0  0  0
   19.7174    3.8979    1.8364 C   0  0  0  0  0
   21.0814    4.2090    1.9173 C   0  0  0  0  0
   21.9425    3.9267    0.8564 C   0  0  0  0  0
   21.4748    3.3164   -0.3111 C   0  0  0  0  0
   20.1091    3.0079   -0.3681 C   0  0  0  0  0
   19.3286    2.3766   -1.3116 N   0  0  0  0  0
   19.8248    1.8003   -2.5534 C   0  0  0  0  0
   20.2479    0.3502   -2.4416 C   0  0  0  0  0
   20.7058   -0.2943   -3.6047 C   0  0  0  0  0
   21.1325   -1.6220   -3.5696 C   0  0  0  0  0
   21.1086   -2.3313   -2.3722 C   0  0  0  0  0
   20.6569   -1.7129   -1.2104 C   0  0  0  0  0
   20.2319   -0.3830   -1.2432 C   0  0  0  0  0
    9.5187   -3.0478  -10.0866 H   0  0  0  0  0
    8.4659   -2.1495   -8.9809 H   0  0  0  0  0
    9.0954   -3.7382   -8.5066 H   0  0  0  0  0
   10.5854    0.7939   -5.9257 H   0  0  0  0  0
   11.5054    2.5067   -4.4430 H   0  0  0  0  0
   15.5003    1.1363   -5.3422 H   0  0  0  0  0
   14.5757   -0.5729   -6.8322 H   0  0  0  0  0
   14.3014    3.9419   -4.5276 H   0  0  0  0  0
   15.1926    2.7607   -3.5960 H   0  0  0  0  0
   12.1871    4.7481   -3.7311 H   0  0  0  0  0
   13.3862    5.4538   -2.6106 H   0  0  0  0  0
   11.9128    4.6799   -1.9777 H   0  0  0  0  0
   14.5138    0.9524   -2.3230 H   0  0  0  0  0
   13.9424    0.8033   -0.6650 H   0  0  0  0  0
   15.7396    2.3535    0.0641 H   0  0  0  0  0
   19.0470    4.1115    2.6614 H   0  0  0  0  0
   21.4733    4.6725    2.8196 H   0  0  0  0  0
   22.9985    4.1764    0.9404 H   0  0  0  0  0
   22.1538    3.0836   -1.1248 H   0  0  0  0  0
   20.6856    2.4021   -2.8680 H   0  0  0  0  0
   19.0618    1.9293   -3.3258 H   0  0  0  0  0
   20.7307    0.2409   -4.5526 H   0  0  0  0  0
   21.4834   -2.1040   -4.4780 H   0  0  0  0  0
   21.4400   -3.3658   -2.3430 H   0  0  0  0  0
   20.6345   -2.2636   -0.2732 H   0  0  0  0  0
   19.8921    0.0583   -0.3085 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 36  1  0  0  0
 35 61  1  0  0  0
 36 37  2  0  0  0
 36 62  1  0  0  0
 37 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL489192

>  <PubChem CID>
44579944

>  <Formula>
C28H26N6O3

>  <Molecular Weight>
494.555000

>  <IUPAC Name>
1-benzyl-N-[2-[methyl-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC(=NO1)C2=CC=C(C=C2)CN(C)C(=O)CNC(=O)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5

>  <Isomeric SMILES>
CC1=NC(=NO1)C2=CC=C(C=C2)CN(C)C(=O)CNC(=O)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H26N6O3/c1-19-30-26(32-37-19)22-14-12-21(13-15-22)17-33(2)25(35)16-29-28(36)27-31-23-10-6-7-11-24(23)34(27)18-20-8-4-3-5-9-20/h3-15H,16-18H2,1-2H3,(H,29,36)

>  <InChI Key>
MWFBVPVYCXRSPB-UHFFFAOYSA-N

