
 CHEMBL3717081

 60 66  0  0  0  0  0  0  0  0999 V2000
    3.9361   -3.4290   -1.6786 C   0  0  0  0  0
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    8.5327   -3.9535   11.8415 N   0  0  0  0  0
    7.7419   -4.9646   11.3601 C   0  0  0  0  0
    7.6279   -6.0118   11.9948 O   0  0  0  0  0
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    9.2873   -1.7836   11.5247 O   0  0  0  0  0
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   13.3434   -3.1709   13.8673 O   0  0  0  0  0
   14.0748   -2.5890   12.8626 C   0  0  0  0  0
   13.4839   -1.8115   11.8672 C   0  0  0  0  0
   12.1427   -1.5573   11.7822 O   0  0  0  0  0
   14.3028   -1.2372   10.9023 C   0  0  0  0  0
   15.6731   -1.4734   10.9482 C   0  0  0  0  0
   16.1680   -2.2742   11.9666 C   0  0  0  0  0
   15.4000   -2.8374   12.9246 N   0  0  0  0  0
    3.7065   -4.0262   -2.5536 H   0  0  0  0  0
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    3.5433   -1.5264   -2.7486 H   0  0  0  0  0
    4.5664   -1.3474   -1.2565 H   0  0  0  0  0
    1.8062   -2.7983   -1.4448 H   0  0  0  0  0
    3.8338   -1.3002    4.2573 H   0  0  0  0  0
    5.2374   -2.0395    3.4354 H   0  0  0  0  0
    4.7437   -5.4179    5.8776 H   0  0  0  0  0
    6.3648   -1.2712    8.0390 H   0  0  0  0  0
    5.1143   -1.1345    5.9880 H   0  0  0  0  0
    8.0662   -1.6317    9.4194 H   0  0  0  0  0
    6.4731   -6.8025   10.1035 H   0  0  0  0  0
    5.1754   -5.6081   10.0847 H   0  0  0  0  0
    7.0963   -6.3028    7.7825 H   0  0  0  0  0
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   13.8757   -0.6200   10.1180 H   0  0  0  0  0
   16.3393   -1.0470   10.2066 H   0  0  0  0  0
   17.2304   -2.4895   12.0424 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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  2 41  1  0  0  0
  3  4  1  0  0  0
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  4  8  1  0  0  0
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  5  6  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
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  9 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3717081

>  <PubChem CID>
90242083

>  <Formula>
C26H23N5O6

>  <Molecular Weight>
501.499000

>  <IUPAC Name>
9-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC1C2=NC(=NO2)COC3=CC4=C(C=C3)C5=CC(=NC(=O)N5CC4)OCC6COC7=C(O6)C=CC=N7

>  <Isomeric SMILES>
C1CC1C2=NC(=NO2)COC3=CC4=C(C=C3)C5=CC(=NC(=O)N5CC4)OCC6COC7=C(O6)C=CC=N7

>  <InChI Std. ID>
InChI=1S/C26H23N5O6/c32-26-29-23(34-12-18-13-35-25-21(36-18)2-1-8-27-25)11-20-19-6-5-17(10-16(19)7-9-31(20)26)33-14-22-28-24(37-30-22)15-3-4-15/h1-2,5-6,8,10-11,15,18H,3-4,7,9,12-14H2

>  <InChI Key>
GYFFGDAQOSOCDL-UHFFFAOYSA-N

