
 CHEMBL3715918

 62 66  0  0  0  0  0  0  0  0999 V2000
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    6.2939    8.2907    6.3425 N   0  0  0  0  0
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    2.4745   -1.2552    2.2728 H   0  0  0  0  0
    0.8892   -0.5278    2.6069 H   0  0  0  0  0
    3.4475    0.0452    3.9688 H   0  0  0  0  0
    1.8596    0.7601    4.3306 H   0  0  0  0  0
    5.1915    1.3270    4.8884 H   0  0  0  0  0
    2.7190    5.5204    3.9397 H   0  0  0  0  0
    1.7676    3.3747    3.2851 H   0  0  0  0  0
    4.0532    7.3226    3.9909 H   0  0  0  0  0
    7.5308    4.6935    7.2547 H   0  0  0  0  0
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    5.0452   12.6747    7.3627 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715918

>  <PubChem CID>
89645365

>  <Formula>
C24H30N2O6

>  <Molecular Weight>
442.512000

>  <IUPAC Name>
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(oxan-4-ylmethoxymethyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCC1COCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
C1COCCC1COCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OC[C@@H]5COCCO5

>  <InChI Std. ID>
InChI=1S/C24H30N2O6/c27-24-25-23(32-16-20-15-29-9-10-31-20)12-22-21-2-1-18(11-19(21)3-6-26(22)24)14-30-13-17-4-7-28-8-5-17/h1-2,11-12,17,20H,3-10,13-16H2/t20-/m0/s1

>  <InChI Key>
FDBUJVHYUALRBC-FQEVSTJZSA-N

