
 CHEMBL3716528

 63 66  0  0  0  0  0  0  0  0999 V2000
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    0.2276    1.8905    2.2838 H   0  0  0  0  0
   -0.3136    3.9849    6.2868 H   0  0  0  0  0
   -1.1640    7.7434    3.1754 H   0  0  0  0  0
    0.0163    8.8587    3.8624 H   0  0  0  0  0
    0.9004    7.6902    1.8486 H   0  0  0  0  0
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    2.6715    3.5171   -2.7663 H   0  0  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3716528

>  <PubChem CID>
89645393

>  <Formula>
C24H32N2O5

>  <Molecular Weight>
428.529000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(CCC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4)OC

>  <Isomeric SMILES>
CC(C)C(CCC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OC[C@@H]4COCCO4)OC

>  <InChI Std. ID>
InChI=1S/C24H32N2O5/c1-16(2)22(28-3)7-5-17-4-6-20-18(12-17)8-9-26-21(20)13-23(25-24(26)27)31-15-19-14-29-10-11-30-19/h4,6,12-13,16,19,22H,5,7-11,14-15H2,1-3H3/t19-,22?/m0/s1

>  <InChI Key>
FRYSOWASMQOUDH-YDNXMHBPSA-N

