
 CHEMBL3714986

 61 65  0  0  0  0  0  0  0  0999 V2000
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    4.2710    2.2437   10.1393 N   0  0  0  0  0
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    1.6015    2.9744    5.8186 H   0  0  0  0  0
    0.6939    2.1601    3.7124 H   0  0  0  0  0
    3.1942    3.6514    7.2523 H   0  0  0  0  0
    3.7786   -1.4727    9.0148 H   0  0  0  0  0
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    0.7793   -2.2440   -0.6858 H   0  0  0  0  0
  1  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3714986

>  <PubChem CID>
89645754

>  <Formula>
C24H30N2O5

>  <Molecular Weight>
426.513000

>  <IUPAC Name>
2-[[(2R)-1,4-dioxan-2-yl]methoxy]-9-[2-(1-hydroxycyclopentyl)ethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(C1)(CCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5)O

>  <Isomeric SMILES>
C1CCC(C1)(CCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OC[C@H]5COCCO5)O

>  <InChI Std. ID>
InChI=1S/C24H30N2O5/c27-23-25-22(31-16-19-15-29-11-12-30-19)14-21-20-4-3-17(13-18(20)6-10-26(21)23)5-9-24(28)7-1-2-8-24/h3-4,13-14,19,28H,1-2,5-12,15-16H2/t19-/m1/s1

>  <InChI Key>
FXENJTMDNMCZIQ-LJQANCHMSA-N

