
 CHEMBL3394008

 50 53  0  0  0  0  0  0  0  0999 V2000
    9.5353   -2.1840   -3.3804 C   0  0  0  0  0
   10.8355   -1.5096   -2.3873 S   0  0  0  0  0
   11.1745   -2.4528   -1.3418 O   0  0  0  0  0
   11.8345   -0.9184   -3.2545 O   0  0  0  0  0
   10.1569   -0.1651   -1.5449 C   0  0  0  0  0
   10.8469    0.6626   -0.6871 C   0  0  0  0  0
    9.9848    1.6363   -0.2651 N   0  0  0  0  0
    8.7446    1.4791   -0.8409 C   0  0  0  0  0
    8.8276    0.3209   -1.6092 C   0  0  0  0  0
    7.5726    2.3166   -0.6642 C   0  0  0  0  0
    6.4411    1.8699   -0.8860 O   0  0  0  0  0
    7.6089    3.6487   -0.3114 N   0  0  0  0  0
    8.6831    4.4839   -0.1256 C   0  0  0  0  0
    9.9473    4.1440    0.0167 N   0  0  0  0  0
   10.6521    5.3126    0.1228 C   0  0  0  0  0
    9.7977    6.4016    0.0817 C   0  0  0  0  0
    8.5463    5.8595   -0.0507 N   0  0  0  0  0
    7.3280    6.6429   -0.1452 C   0  0  0  0  0
    6.6983    6.8657    1.2346 C   0  0  0  0  0
    5.4685    7.6633    1.1810 N   0  0  0  0  0
    4.3396    6.9891    0.5387 C   0  0  0  0  0
    3.1710    7.8755    0.9318 C   0  0  0  0  0
    3.5253    8.3824    2.3231 C   0  0  0  0  0
    4.9909    8.0165    2.5231 C   0  0  0  0  0
   10.1256    7.7057    0.1524 N   0  0  0  0  0
   11.4637    7.8944    0.2641 C   0  0  0  0  0
   12.4264    6.8897    0.3201 C   0  0  0  0  0
   12.0227    5.5543    0.2539 C   0  0  0  0  0
    9.1855   -1.4240   -4.0812 H   0  0  0  0  0
    8.7265   -2.5268   -2.7328 H   0  0  0  0  0
    9.9446   -3.0312   -3.9354 H   0  0  0  0  0
   11.8805    0.6532   -0.3662 H   0  0  0  0  0
   10.2390    2.4325    0.3121 H   0  0  0  0  0
    8.0014   -0.0815   -2.1821 H   0  0  0  0  0
    6.6805    4.0447   -0.3333 H   0  0  0  0  0
    6.6491    6.1215   -0.8274 H   0  0  0  0  0
    7.5762    7.6002   -0.6188 H   0  0  0  0  0
    7.4316    7.3920    1.8605 H   0  0  0  0  0
    6.5124    5.8997    1.7229 H   0  0  0  0  0
    4.1957    5.9746    0.9307 H   0  0  0  0  0
    4.4442    6.9378   -0.5492 H   0  0  0  0  0
    3.0869    8.7241    0.2416 H   0  0  0  0  0
    2.2189    7.3364    0.9187 H   0  0  0  0  0
    3.3664    9.4642    2.3877 H   0  0  0  0  0
    2.9013    7.9035    3.0857 H   0  0  0  0  0
    5.5586    8.8521    2.9450 H   0  0  0  0  0
    5.0620    7.1672    3.2147 H   0  0  0  0  0
   11.7671    8.9387    0.3084 H   0  0  0  0  0
   13.4779    7.1425    0.4100 H   0  0  0  0  0
   12.7355    4.7391    0.2897 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
 19 38  1  0  0  0
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 20 24  1  0  0  0
 20 21  1  0  0  0
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 21 40  1  0  0  0
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 22 23  1  0  0  0
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 22 43  1  0  0  0
 23 24  1  0  0  0
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 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3394008

>  <PubChem CID>
118725858

>  <Formula>
C18H22N6O3S

>  <Molecular Weight>
402.473000

>  <IUPAC Name>
4-methylsulfonyl-N-[3-(2-pyrrolidin-1-ylethyl)imidazo[4,5-b]pyridin-2-yl]-1H-pyrrole-2-carboxamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)C1=CNC(=C1)C(=O)NC2=NC3=C(N2CCN4CCCC4)N=CC=C3

>  <Isomeric SMILES>
CS(=O)(=O)C1=CNC(=C1)C(=O)NC2=NC3=C(N2CCN4CCCC4)N=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H22N6O3S/c1-28(26,27)13-11-15(20-12-13)17(25)22-18-21-14-5-4-6-19-16(14)24(18)10-9-23-7-2-3-8-23/h4-6,11-12,20H,2-3,7-10H2,1H3,(H,21,22,25)

>  <InChI Key>
AIQIQRHMEFDXQH-UHFFFAOYSA-N

