
 CHEMBL3715514

 52 55  0  0  0  0  0  0  0  0999 V2000
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    7.7640    2.6052   -0.4212 C   0  0  0  0  0
   11.4037    1.4624   -0.1549 C   0  0  0  0  0
   12.1167    2.5901   -0.0538 C   0  0  0  0  0
   13.5593    2.3916    0.0015 C   0  0  0  0  0
   14.2016    1.2864   -0.0451 N   0  0  0  0  0
   13.4639    0.1378   -0.1849 C   0  0  0  0  0
   14.0252   -0.9500   -0.2939 O   0  0  0  0  0
   12.0659    0.2391   -0.1923 N   0  0  0  0  0
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   17.4270    3.5882    1.8493 O   0  0  0  0  0
    0.5837   -1.0335   -0.0386 H   0  0  0  0  0
    0.5510    0.5245   -0.8821 H   0  0  0  0  0
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    2.8317   -0.5186   -0.9181 H   0  0  0  0  0
    2.8448   -0.5545    0.8425 H   0  0  0  0  0
    2.6553    1.9556    0.8890 H   0  0  0  0  0
    2.6544    1.9855   -0.8703 H   0  0  0  0  0
    7.2874   -0.6290    0.4940 H   0  0  0  0  0
    9.6411    3.5515   -0.7731 H   0  0  0  0  0
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    9.4025   -1.8523    0.2133 H   0  0  0  0  0
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   15.9306    4.5981   -0.1135 H   0  0  0  0  0
   16.0783    2.8742   -0.3290 H   0  0  0  0  0
   15.6739    2.5342    2.1468 H   0  0  0  0  0
   14.2605    4.5463    2.5987 H   0  0  0  0  0
   15.6290    5.6145    2.2350 H   0  0  0  0  0
   17.5297    5.5764    3.7068 H   0  0  0  0  0
   17.4938    4.4859    5.1075 H   0  0  0  0  0
   18.9316    3.5544    3.2501 H   0  0  0  0  0
   17.5520    2.4910    3.5943 H   0  0  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715514

>  <PubChem CID>
89645316

>  <Formula>
C22H24N2O4

>  <Molecular Weight>
380.444000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC#CC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4

>  <Isomeric SMILES>
CCCC#CC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4

>  <InChI Std. ID>
InChI=1S/C22H24N2O4/c1-2-3-4-5-16-6-7-19-17(12-16)8-9-24-20(19)13-21(23-22(24)25)28-15-18-14-26-10-11-27-18/h6-7,12-13,18H,2-3,8-11,14-15H2,1H3

>  <InChI Key>
BDMWQQBSFVLOPB-UHFFFAOYSA-N

