
 CHEMBL3715192

 59 63  0  0  0  0  0  0  0  0999 V2000
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    2.4836    0.1275   -0.5731 H   0  0  0  0  0
   -1.2550    1.2239    4.3832 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715192

>  <PubChem CID>
71616040

>  <Formula>
C25H28N2O4

>  <Molecular Weight>
420.509000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)C#CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
C1CCC(CC1)C#CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <InChI Std. ID>
InChI=1S/C25H28N2O4/c28-25-26-24(31-17-21-16-29-12-13-30-21)15-23-22-9-8-19(14-20(22)10-11-27(23)25)7-6-18-4-2-1-3-5-18/h8-9,14-15,18,21H,1-5,10-13,16-17H2

>  <InChI Key>
GOABXHRYGPVPPU-UHFFFAOYSA-N

