
 CHEMBL3618324

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.8625   -0.9401    0.2382 C   0  0  0  0  0
    2.3479    0.2720   -0.3146 O   0  0  0  0  0
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    4.5541    1.2709   -0.4874 C   0  0  0  0  0
    6.8363    2.2943   -0.6186 N   0  0  0  0  0
    7.5579    3.4647   -0.8172 C   0  0  0  0  0
    8.8344    3.5924   -1.0082 N   0  0  0  0  0
    9.5019    2.4307   -1.0281 N   0  0  0  0  0
   10.8576    2.2970   -1.1549 C   0  0  0  0  0
   11.1705    0.9504   -1.1428 C   0  0  0  0  0
    9.9348    0.2554   -1.0254 C   0  0  0  0  0
    8.9321    1.2015   -0.9195 C   0  0  0  0  0
    7.5204    1.0682   -0.6994 C   0  0  0  0  0
    7.0206   -0.0455   -0.5575 O   0  0  0  0  0
   12.5249    0.4253   -1.2218 C   0  0  0  0  0
   12.7781   -0.7698   -1.9087 C   0  0  0  0  0
   14.0727   -1.2979   -1.9628 C   0  0  0  0  0
   15.1180   -0.6344   -1.3247 C   0  0  0  0  0
   14.8834    0.5528   -0.6370 C   0  0  0  0  0
   13.5895    1.0819   -0.5869 C   0  0  0  0  0
   16.7086   -1.2894   -1.3817 Cl  0  0  0  0  0
    1.3093    2.5843    0.6099 O   0  0  0  0  0
    0.5918    3.6293   -0.0680 C   0  0  0  0  0
    0.2896    3.2489   -1.5293 C   0  0  0  0  0
   -0.3441    4.3320   -2.2975 N   0  0  0  0  0
    0.5538    5.4634   -2.5437 C   0  0  0  0  0
   -0.1767    6.2260   -3.6331 C   0  0  0  0  0
   -0.8369    5.1431   -4.4731 C   0  0  0  0  0
   -0.7563    3.8744   -3.6306 C   0  0  0  0  0
    2.0159   -1.6033    0.4393 H   0  0  0  0  0
    3.3886   -0.7738    1.1859 H   0  0  0  0  0
    3.5169   -1.4399   -0.4828 H   0  0  0  0  0
    3.0987    4.5442    0.9635 H   0  0  0  0  0
    5.4486    4.4078    0.4792 H   0  0  0  0  0
    4.9028    0.3476   -0.9371 H   0  0  0  0  0
    6.9685    4.3901   -0.8375 H   0  0  0  0  0
   11.4765    3.1795   -1.2397 H   0  0  0  0  0
    9.7870   -0.8172   -0.9735 H   0  0  0  0  0
   11.9740   -1.2989   -2.4148 H   0  0  0  0  0
   14.2544   -2.2240   -2.5006 H   0  0  0  0  0
   15.6955    1.0687   -0.1327 H   0  0  0  0  0
   13.4215    2.0007   -0.0298 H   0  0  0  0  0
    1.1155    4.5868    0.0112 H   0  0  0  0  0
   -0.3555    3.7577    0.4693 H   0  0  0  0  0
   -0.3805    2.3789   -1.5069 H   0  0  0  0  0
    1.2035    2.9054   -2.0301 H   0  0  0  0  0
    1.5357    5.1335   -2.9060 H   0  0  0  0  0
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    0.4972    6.8547   -4.2230 H   0  0  0  0  0
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   -0.0191    3.1937   -4.0754 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
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 15 16  2  0  0  0
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 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3618324

>  <PubChem CID>
45279490

>  <Formula>
C25H25ClN4O3

>  <Molecular Weight>
464.950000

>  <IUPAC Name>
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=CC(=C1)N2C=NN3C=C(C=C3C2=O)C4=CC=C(C=C4)Cl)OCCN5CCCC5

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)N2C=NN3C=C(C=C3C2=O)C4=CC=C(C=C4)Cl)OCCN5CCCC5

>  <InChI Std. ID>
InChI=1S/C25H25ClN4O3/c1-32-24-15-21(8-9-23(24)33-13-12-28-10-2-3-11-28)29-17-27-30-16-19(14-22(30)25(29)31)18-4-6-20(26)7-5-18/h4-9,14-17H,2-3,10-13H2,1H3

>  <InChI Key>
GGKAJWOMSFBRSA-UHFFFAOYSA-N

