
 CHEMBL3715055

 60 64  0  0  0  0  0  0  0  0999 V2000
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   -0.9369    3.2278    0.2302 H   0  0  0  0  0
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    7.4035   -1.7378    0.2876 H   0  0  0  0  0
    7.3844   -3.2108    1.2793 H   0  0  0  0  0
    7.7033   -2.9766    3.6732 H   0  0  0  0  0
    7.8940   -1.3397    4.3344 H   0  0  0  0  0
    5.5577   -2.2435    4.7139 H   0  0  0  0  0
    5.5414   -0.7740    3.7207 H   0  0  0  0  0
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   -7.2357    0.9355    3.2712 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3  8  1  0  0  0
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  4 18  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
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 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715055

>  <PubChem CID>
89645653

>  <Formula>
C25H27N3O5

>  <Molecular Weight>
449.507000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN2C(=CC(=NC2=O)OCC3COCCO3)C4=C1C=C(C=C4)CCC(C5=CN=CC=C5)O

>  <Isomeric SMILES>
C1CN2C(=CC(=NC2=O)OCC3COCCO3)C4=C1C=C(C=C4)CCC(C5=CN=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C25H27N3O5/c29-23(19-2-1-8-26-14-19)6-4-17-3-5-21-18(12-17)7-9-28-22(21)13-24(27-25(28)30)33-16-20-15-31-10-11-32-20/h1-3,5,8,12-14,20,23,29H,4,6-7,9-11,15-16H2

>  <InChI Key>
DKAOVRWVJAWHND-UHFFFAOYSA-N

