
 CHEMBL3716761

 60 65  0  0  0  0  0  0  0  0999 V2000
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    1.9651    4.8065  -10.4821 N   0  0  0  0  0
    1.7633    3.4661  -10.2902 C   0  0  0  0  0
    1.7432    2.6995  -11.2506 O   0  0  0  0  0
    1.5884    2.9977   -8.9813 N   0  0  0  0  0
    1.3504    1.5682   -8.7967 C   0  0  0  0  0
    1.9733    1.0436   -7.5104 C   0  0  0  0  0
    2.1203    6.8961   -9.5000 O   0  0  0  0  0
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    2.3351    8.9932  -10.7112 C   0  0  0  0  0
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    3.5937   10.8545   -9.7789 O   0  0  0  0  0
    2.3718   11.4434   -9.5775 C   0  0  0  0  0
    2.3761   12.7726   -9.1597 C   0  0  0  0  0
    1.1683   13.4255   -8.9073 C   0  0  0  0  0
   -0.0413   12.7507   -9.0809 C   0  0  0  0  0
   -0.0455   11.4247   -9.5161 C   0  0  0  0  0
    1.1599   10.7754   -9.7755 C   0  0  0  0  0
    1.0761    9.4786  -10.2086 O   0  0  0  0  0
   -2.5359   -1.5675   -0.7025 H   0  0  0  0  0
   -1.8036   -1.2881   -2.2884 H   0  0  0  0  0
   -1.0414    0.0106    0.3429 H   0  0  0  0  0
   -1.4007    0.8400   -1.1803 H   0  0  0  0  0
    1.1606    0.2692   -0.4241 H   0  0  0  0  0
   -0.5238   -3.1786   -1.6713 H   0  0  0  0  0
   -0.6231   -2.7976    0.0610 H   0  0  0  0  0
    0.2244   -0.4225   -3.2583 H   0  0  0  0  0
    1.8997   -0.1190   -2.7486 H   0  0  0  0  0
    1.5349    0.2167   -4.9975 H   0  0  0  0  0
    0.6375    5.0640   -5.5045 H   0  0  0  0  0
    0.3097    3.9899   -3.3360 H   0  0  0  0  0
    1.7211    5.9175   -7.2879 H   0  0  0  0  0
    0.2622    1.4226   -8.7933 H   0  0  0  0  0
    1.7496    0.9958   -9.6411 H   0  0  0  0  0
    1.6860   -0.0053   -7.3753 H   0  0  0  0  0
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    4.4296    9.0238  -10.1508 H   0  0  0  0  0
    3.3313    9.0857   -8.7600 H   0  0  0  0  0
    3.3185   13.2934   -9.0163 H   0  0  0  0  0
    1.1709   14.4589   -8.5705 H   0  0  0  0  0
   -0.9814   13.2582   -8.8805 H   0  0  0  0  0
   -0.9861   10.9004   -9.6596 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
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  2 38  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
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 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716761

>  <PubChem CID>
76684577

>  <Formula>
C26H26N2O6

>  <Molecular Weight>
462.502000

>  <IUPAC Name>
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(OC1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=CC=CC=C6O5

>  <Isomeric SMILES>
C1CC(OC1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=CC=CC=C6O5

>  <InChI Std. ID>
InChI=1S/C26H26N2O6/c29-26-27-25(33-16-20-15-32-23-5-1-2-6-24(23)34-20)13-22-21-8-7-18(12-17(21)9-10-28(22)26)31-14-19-4-3-11-30-19/h1-2,5-8,12-13,19-20H,3-4,9-11,14-16H2

>  <InChI Key>
FQPSTUOCRVNDAG-UHFFFAOYSA-N

