
 CHEMBL3715646

 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.3879    2.9857    0.0984 C   0  0  0  0  0
    0.9889    2.7939   -0.5307 C   0  0  0  0  0
    1.6459    1.5741   -0.0603 N   0  0  0  0  0
    0.8888    0.4190    0.1098 C   0  0  0  0  0
    1.4910   -0.7060    0.5123 C   0  0  0  0  0
    2.9292   -0.5825    0.7120 C   0  0  0  0  0
    3.6614    0.4517    0.5367 N   0  0  0  0  0
    3.0377    1.5948    0.1051 C   0  0  0  0  0
    3.6920    2.6093   -0.1226 O   0  0  0  0  0
    3.4123   -1.7760    1.1361 O   0  0  0  0  0
    4.8249   -1.8401    1.4014 C   0  0  0  0  0
    5.2131   -3.2831    1.7226 C   0  0  0  0  0
    4.5178   -3.7875    2.9868 C   0  0  0  0  0
    4.8120   -5.1720    3.1998 O   0  0  0  0  0
    6.1552   -5.4255    3.0726 C   0  0  0  0  0
    7.0265   -4.5304    2.4503 C   0  0  0  0  0
    6.6396   -3.3426    1.8899 O   0  0  0  0  0
    8.3778   -4.8498    2.3990 C   0  0  0  0  0
    8.8089   -6.0576    2.9391 C   0  0  0  0  0
    7.8648   -6.8959    3.5135 C   0  0  0  0  0
    6.5475   -6.6072    3.5926 N   0  0  0  0  0
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   -1.2168    1.7427   -0.0924 C   0  0  0  0  0
   -2.6114    1.8385   -0.2177 C   0  0  0  0  0
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   -4.7355    0.9379   -0.5021 O   0  0  0  0  0
   -5.5968   -0.1977   -0.6147 C   0  0  0  0  0
   -7.0028    0.2393   -0.6461 C   0  0  0  0  0
   -8.1192    0.5547   -0.6722 N   0  0  0  0  0
   -0.8755    3.8518   -0.3635 H   0  0  0  0  0
   -0.2932    3.1814    1.1733 H   0  0  0  0  0
    0.9112    2.7141   -1.6231 H   0  0  0  0  0
    1.6043    3.6742   -0.3153 H   0  0  0  0  0
    1.0090   -1.6491    0.7170 H   0  0  0  0  0
    5.0724   -1.1823    2.2438 H   0  0  0  0  0
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    4.9407   -3.9254    0.8733 H   0  0  0  0  0
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    4.8309   -3.2241    3.8755 H   0  0  0  0  0
    9.0854   -4.1699    1.9346 H   0  0  0  0  0
    9.8550   -6.3414    2.9093 H   0  0  0  0  0
    8.1532   -7.8522    3.9414 H   0  0  0  0  0
   -3.0956    2.8127   -0.1761 H   0  0  0  0  0
   -3.3288   -1.4629   -0.6283 H   0  0  0  0  0
   -0.9406   -1.6402   -0.3884 H   0  0  0  0  0
   -5.4534   -0.8637    0.2447 H   0  0  0  0  0
   -5.3730   -0.7404   -1.5406 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
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 15 16  2  0  0  0
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 30 31  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715646

>  <PubChem CID>
76685019

>  <Formula>
C22H18N4O5

>  <Molecular Weight>
418.409000

>  <IUPAC Name>
2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)OCC#N

>  <Isomeric SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)OCC#N

>  <InChI Std. ID>
InChI=1S/C22H18N4O5/c23-6-9-28-15-3-4-17-14(10-15)5-8-26-18(17)11-20(25-22(26)27)29-12-16-13-30-21-19(31-16)2-1-7-24-21/h1-4,7,10-11,16H,5,8-9,12-13H2

>  <InChI Key>
ASPMLZKSYAVVLI-UHFFFAOYSA-N

