
 CHEMBL3718999

 57 61  0  0  0  0  0  0  0  0999 V2000
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   14.7449    5.9505   -5.6921 O   0  0  0  0  0
    0.3631   -1.4430   -0.9667 H   0  0  0  0  0
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    0.6556   -0.6683    0.6092 H   0  0  0  0  0
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    6.6152   -0.2273   -2.0691 H   0  0  0  0  0
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    4.0680    2.6552    0.9391 H   0  0  0  0  0
    8.8115   -0.3200   -1.1360 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3718999

>  <PubChem CID>
71617561

>  <Formula>
C24H25N3O5

>  <Molecular Weight>
435.480000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=NC=C(C=C1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
CCOC1=NC=C(C=C1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <InChI Std. ID>
InChI=1S/C24H25N3O5/c1-2-30-22-6-4-18(13-25-22)16-3-5-20-17(11-16)7-8-27-21(20)12-23(26-24(27)28)32-15-19-14-29-9-10-31-19/h3-6,11-13,19H,2,7-10,14-15H2,1H3

>  <InChI Key>
AXUGDRKDFNZHBY-UHFFFAOYSA-N

