
 CHEMBL3715639

 54 59  0  0  0  0  0  0  0  0999 V2000
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    0.6555    2.1961    0.3656 C   0  0  0  0  0
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    4.8210   -2.7532   -1.9311 C   0  0  0  0  0
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    4.2157   -3.9811   -3.9444 O   0  0  0  0  0
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    5.7801   -4.1918   -5.5970 N   0  0  0  0  0
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   -9.4230    0.0608    0.0263 C   0  0  0  0  0
  -10.5831    0.0844   -0.0515 N   0  0  0  0  0
   -0.6410    2.2626   -1.3637 H   0  0  0  0  0
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    1.2501    3.0247   -0.0348 H   0  0  0  0  0
    0.5876    2.3482    1.4509 H   0  0  0  0  0
    0.8186   -2.4144    0.2589 H   0  0  0  0  0
    4.9948   -3.6016    0.0548 H   0  0  0  0  0
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    7.2383   -4.3855   -7.0410 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 36  1  0  0  0
  1 37  1  0  0  0
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  2 38  1  0  0  0
  2 39  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 40  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715639

>  <PubChem CID>
90242113

>  <Formula>
C26H19N5O4

>  <Molecular Weight>
465.469000

>  <IUPAC Name>
5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]pyridine-2-carbonitrile

>  <XlogP>
2.9

>  <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)C6=CN=C(C=C6)C#N

>  <Isomeric SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)C6=CN=C(C=C6)C#N

>  <InChI Std. ID>
InChI=1S/C26H19N5O4/c27-12-19-5-3-18(13-29-19)16-4-6-21-17(10-16)7-9-31-22(21)11-24(30-26(31)32)33-14-20-15-34-25-23(35-20)2-1-8-28-25/h1-6,8,10-11,13,20H,7,9,14-15H2

>  <InChI Key>
GPFLYCQUQYZJJG-UHFFFAOYSA-N

