
 CHEMBL201496

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.3810    3.6587   -2.0348 C   0  0  0  0  0
    3.3258    4.4667   -1.1596 C   0  0  0  0  0
    3.6124    3.8023    0.1100 N   0  0  0  0  0
    4.7071    2.9691    0.2706 C   0  0  0  0  0
    4.9493    2.3721    1.4722 C   0  0  0  0  0
    4.1377    2.5533    2.6304 C   0  0  0  0  0
    4.3893    1.9941    3.6937 O   0  0  0  0  0
    3.0536    3.4082    2.4139 N   0  0  0  0  0
    2.7214    3.9940    1.1778 C   0  0  0  0  0
    1.6887    4.6558    1.0352 O   0  0  0  0  0
    2.1570    3.6664    3.5370 C   0  0  0  0  0
    2.2361    5.1060    4.0339 C   0  0  0  0  0
    6.0820    1.6121    1.3578 N   0  0  0  0  0
    6.5936    1.7286    0.0800 C   0  0  0  0  0
    5.7296    2.5685   -0.6142 C   0  0  0  0  0
    7.8397    1.0962   -0.3551 C   0  0  0  0  0
    8.6754    1.7680   -1.2551 C   0  0  0  0  0
    9.8725    1.1942   -1.6929 C   0  0  0  0  0
   10.2680   -0.0580   -1.2206 C   0  0  0  0  0
    9.4298   -0.7463   -0.3423 C   0  0  0  0  0
    8.2262   -0.1721    0.0935 C   0  0  0  0  0
   11.4398   -0.6906   -1.5563 O   0  0  0  0  0
   12.4678    0.1809   -2.0142 C   0  0  0  0  0
   13.8604   -0.4052   -1.8121 C   0  0  0  0  0
   14.7075    0.2241   -1.1762 O   0  0  0  0  0
   14.0543   -1.6275   -2.4377 N   0  0  0  0  0
   15.2784   -2.3259   -2.5133 C   0  0  0  0  0
   16.5103   -1.7194   -2.2423 C   0  0  0  0  0
   17.6955   -2.4588   -2.2626 C   0  0  0  0  0
   17.6657   -3.8180   -2.5681 C   0  0  0  0  0
   16.4470   -4.4252   -2.8898 C   0  0  0  0  0
   15.2598   -3.6775   -2.8730 C   0  0  0  0  0
   18.8799   -4.5779   -2.5413 C   0  0  0  0  0
   19.8696   -5.1838   -2.5086 N   0  0  0  0  0
    2.1887    4.1893   -2.9725 H   0  0  0  0  0
    1.4215    3.4933   -1.5345 H   0  0  0  0  0
    2.8064    2.6794   -2.2760 H   0  0  0  0  0
    2.8790    5.4469   -0.9551 H   0  0  0  0  0
    4.2635    4.6606   -1.6920 H   0  0  0  0  0
    2.3861    2.9979    4.3737 H   0  0  0  0  0
    1.1315    3.4433    3.2208 H   0  0  0  0  0
    3.2649    5.3823    4.2854 H   0  0  0  0  0
    1.6151    5.2317    4.9265 H   0  0  0  0  0
    1.8761    5.8142    3.2811 H   0  0  0  0  0
    6.4964    1.0852    2.1167 H   0  0  0  0  0
    5.8458    2.8571   -1.6504 H   0  0  0  0  0
    8.4107    2.7593   -1.6166 H   0  0  0  0  0
   10.4724    1.7595   -2.3989 H   0  0  0  0  0
    9.7161   -1.7303    0.0206 H   0  0  0  0  0
    7.5956   -0.7384    0.7742 H   0  0  0  0  0
   12.4632    1.1292   -1.4611 H   0  0  0  0  0
   12.3353    0.3801   -3.0840 H   0  0  0  0  0
   13.2141   -2.1196   -2.7254 H   0  0  0  0  0
   16.5851   -0.6618   -2.0113 H   0  0  0  0  0
   18.6323   -1.9579   -2.0255 H   0  0  0  0  0
   16.4115   -5.4839   -3.1390 H   0  0  0  0  0
   14.3254   -4.1804   -3.1122 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
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 33 34  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL201496

>  <PubChem CID>
11525368

>  <Formula>
C25H23N5O4

>  <Molecular Weight>
457.490000

>  <IUPAC Name>
N-(4-cyanophenyl)-2-[4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)NC(=C2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)NC(=C2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C25H23N5O4/c1-3-29-21-13-20(28-23(21)24(32)30(4-2)25(29)33)17-7-11-19(12-8-17)34-15-22(31)27-18-9-5-16(14-26)6-10-18/h5-13,28H,3-4,15H2,1-2H3,(H,27,31)

>  <InChI Key>
AJVYKTWTYTZZBL-UHFFFAOYSA-N

