
 CHEMBL3718718

 58 63  0  0  0  0  0  0  0  0999 V2000
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   15.7233   -5.2430   -6.2676 C   0  0  0  0  0
   14.8164   -6.1735   -6.6341 N   0  0  0  0  0
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    0.5018    2.4108   -0.0872 H   0  0  0  0  0
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    4.3269    4.1619    0.6159 H   0  0  0  0  0
    5.4318    2.0611    0.0204 H   0  0  0  0  0
    3.0489   -1.6466    0.2392 H   0  0  0  0  0
    7.1861   -1.2079   -2.4447 H   0  0  0  0  0
    5.8683    0.7506   -1.9529 H   0  0  0  0  0
    7.9224   -3.1060   -3.2831 H   0  0  0  0  0
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  1 36  1  0  0  0
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  1 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3718718

>  <PubChem CID>
76684901

>  <Formula>
C27H23N3O5

>  <Molecular Weight>
469.497000

>  <IUPAC Name>
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <Isomeric SMILES>
COC1=CC=CC=C1C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <InChI Std. ID>
InChI=1S/C27H23N3O5/c1-32-23-6-3-2-5-21(23)17-8-9-20-18(13-17)10-12-30-22(20)14-25(29-27(30)31)33-15-19-16-34-26-24(35-19)7-4-11-28-26/h2-9,11,13-14,19H,10,12,15-16H2,1H3

>  <InChI Key>
BLMJCZYOVGFZLV-UHFFFAOYSA-N

