
 CHEMBL3717653

 53 57  0  0  0  0  0  0  0  0999 V2000
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    6.3269   -0.6371   -1.0977 C   0  0  0  0  0
    7.1214   -1.7899   -1.2033 C   0  0  0  0  0
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   12.4736    0.4208   -3.2358 C   0  0  0  0  0
   13.2409   -0.5554   -2.9243 N   0  0  0  0  0
   12.6850   -1.6013   -2.2383 C   0  0  0  0  0
   13.3802   -2.5503   -1.8878 O   0  0  0  0  0
   11.3158   -1.5574   -1.9511 N   0  0  0  0  0
   10.7426   -2.6665   -1.1903 C   0  0  0  0  0
    9.3106   -2.9758   -1.6122 C   0  0  0  0  0
   12.9122    1.5184   -3.9044 O   0  0  0  0  0
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   14.7269    2.8864   -4.8103 C   0  0  0  0  0
   14.4191    4.1136   -3.9410 C   0  0  0  0  0
   15.2737    4.1580   -2.7891 O   0  0  0  0  0
   16.6467    4.2042   -3.2011 C   0  0  0  0  0
   16.9957    2.9931   -4.0643 C   0  0  0  0  0
   16.1175    2.8887   -5.1956 O   0  0  0  0  0
    0.7128   -1.8728    1.2698 H   0  0  0  0  0
    0.1623   -1.1880   -0.2686 H   0  0  0  0  0
    0.5255   -0.1163    1.1107 H   0  0  0  0  0
    5.1183   -2.3239    0.7381 H   0  0  0  0  0
    4.1924    0.8826   -1.9841 H   0  0  0  0  0
    1.8528    0.7214   -1.2376 H   0  0  0  0  0
    6.6858   -2.7697   -1.0114 H   0  0  0  0  0
    8.7132    1.6536   -1.9418 H   0  0  0  0  0
    6.3930    1.5221   -1.2780 H   0  0  0  0  0
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    9.2863   -3.3649   -2.6370 H   0  0  0  0  0
    8.9006   -3.7439   -0.9466 H   0  0  0  0  0
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   14.8531    1.4558   -3.1728 H   0  0  0  0  0
   14.1432    2.9781   -5.7340 H   0  0  0  0  0
   13.3809    4.1094   -3.5956 H   0  0  0  0  0
   14.5741    5.0350   -4.5160 H   0  0  0  0  0
   16.8142    5.1367   -3.7522 H   0  0  0  0  0
   17.2700    4.2230   -2.3020 H   0  0  0  0  0
   18.0191    3.0824   -4.4415 H   0  0  0  0  0
   16.9413    2.0673   -3.4826 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3717653

>  <PubChem CID>
89645507

>  <Formula>
C23H23N3O4

>  <Molecular Weight>
405.454000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC=C(C=C1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
CC1=NC=C(C=C1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <InChI Std. ID>
InChI=1S/C23H23N3O4/c1-15-2-3-18(12-24-15)16-4-5-20-17(10-16)6-7-26-21(20)11-22(25-23(26)27)30-14-19-13-28-8-9-29-19/h2-5,10-12,19H,6-9,13-14H2,1H3

>  <InChI Key>
FKDTXJMMDQIQOI-UHFFFAOYSA-N

