
 CHEMBL3718113

 54 58  0  0  0  0  0  0  0  0999 V2000
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    3.9949    5.6955    0.4906 O   0  0  0  0  0
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   -5.6668   -1.3051   -2.3538 O   0  0  0  0  0
    5.5971    6.6200    1.4619 H   0  0  0  0  0
    4.0172    7.3987    1.6191 H   0  0  0  0  0
    4.8810    7.5445    0.0851 H   0  0  0  0  0
    4.1593    2.9252   -3.1248 H   0  0  0  0  0
    6.6008    3.2268   -3.2658 H   0  0  0  0  0
    7.7242    4.7348   -1.6235 H   0  0  0  0  0
    1.9338    6.0287   -0.7192 H   0  0  0  0  0
    0.0926    1.5740   -1.8293 H   0  0  0  0  0
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  3  4  2  0  0  0
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  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3718113

>  <PubChem CID>
71617448

>  <Formula>
C23H23N3O5

>  <Molecular Weight>
421.453000

>  <IUPAC Name>
2-(1,4-dioxan-2-ylmethoxy)-9-(2-methoxypyridin-3-yl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=CC=N1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
COC1=C(C=CC=N1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <InChI Std. ID>
InChI=1S/C23H23N3O5/c1-28-22-19(3-2-7-24-22)15-4-5-18-16(11-15)6-8-26-20(18)12-21(25-23(26)27)31-14-17-13-29-9-10-30-17/h2-5,7,11-12,17H,6,8-10,13-14H2,1H3

>  <InChI Key>
FOLJWRCFTUIJDT-UHFFFAOYSA-N

