
 CHEMBL3715550

 64 69  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715550

>  <PubChem CID>
90242407

>  <Formula>
C28H28N4O4

>  <Molecular Weight>
484.556000

>  <IUPAC Name>
9-[2-(1-aminocyclohexyl)ethynyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)(C#CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6)N

>  <Isomeric SMILES>
C1CCC(CC1)(C#CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6)N

>  <InChI Std. ID>
InChI=1S/C28H28N4O4/c29-28(10-2-1-3-11-28)12-8-19-6-7-22-20(15-19)9-14-32-23(22)16-25(31-27(32)33)34-17-21-18-35-26-24(36-21)5-4-13-30-26/h4-7,13,15-16,21H,1-3,9-11,14,17-18,29H2

>  <InChI Key>
GFTFXBKYEMGXCL-UHFFFAOYSA-N

