
 CHEMBL3717267

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.0555    6.0224   -2.3433 C   0  0  0  0  0
    3.1235    5.0182   -1.9592 O   0  0  0  0  0
    3.7157    3.8446   -1.5286 C   0  0  0  0  0
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    3.5424    1.5619   -0.8800 C   0  0  0  0  0
    4.9234    1.5356   -0.7011 C   0  0  0  0  0
    5.6328    2.6944   -0.9440 C   0  0  0  0  0
    5.0621    3.8447   -1.3508 N   0  0  0  0  0
    1.4174    2.7302   -1.5083 C   0  0  0  0  0
    0.6016    3.7895   -1.0800 C   0  0  0  0  0
   -0.7913    3.7757   -1.2774 C   0  0  0  0  0
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   -0.6146    1.6043   -2.2931 C   0  0  0  0  0
    0.7773    1.6485   -2.1369 C   0  0  0  0  0
   -2.9095    2.6295   -1.9196 C   0  0  0  0  0
   -3.5912    1.4812   -1.9999 C   0  0  0  0  0
   -5.0381    1.6374   -1.9731 C   0  0  0  0  0
   -5.7113    2.7274   -1.9312 N   0  0  0  0  0
   -5.0017    3.9016   -1.9026 C   0  0  0  0  0
   -5.5869    4.9803   -1.9205 O   0  0  0  0  0
   -3.6029    3.8323   -1.8346 N   0  0  0  0  0
   -2.8470    5.0814   -1.7669 C   0  0  0  0  0
   -1.6251    4.9582   -0.8571 C   0  0  0  0  0
   -5.6111    0.4098   -1.9827 O   0  0  0  0  0
   -7.0305    0.3671   -1.7519 C   0  0  0  0  0
   -7.5114   -1.0809   -1.8401 C   0  0  0  0  0
   -7.4101   -1.6088   -3.2712 C   0  0  0  0  0
   -7.7792   -2.9901   -3.3251 O   0  0  0  0  0
   -8.9522   -3.2226   -2.6511 C   0  0  0  0  0
   -9.4706   -2.3174   -1.7245 C   0  0  0  0  0
   -8.8749   -1.1321   -1.3888 O   0  0  0  0  0
  -10.6772   -2.6215   -1.1060 C   0  0  0  0  0
  -11.3128   -3.8204   -1.4136 C   0  0  0  0  0
  -10.7119   -4.6661   -2.3341 C   0  0  0  0  0
   -9.5446   -4.3957   -2.9579 N   0  0  0  0  0
    4.7048    6.3160   -1.5111 H   0  0  0  0  0
    3.4849    6.9073   -2.6414 H   0  0  0  0  0
    4.6433    5.6964   -3.2081 H   0  0  0  0  0
    2.9761    0.6560   -0.6735 H   0  0  0  0  0
    5.4290    0.6327   -0.3774 H   0  0  0  0  0
    6.7105    2.7302   -0.8143 H   0  0  0  0  0
    1.0503    4.6507   -0.5866 H   0  0  0  0  0
   -1.0408    0.7343   -2.7856 H   0  0  0  0  0
    1.3624    0.8145   -2.5209 H   0  0  0  0  0
   -3.1642    0.4883   -2.0243 H   0  0  0  0  0
   -2.5468    5.3320   -2.7936 H   0  0  0  0  0
   -3.4792    5.9008   -1.4073 H   0  0  0  0  0
   -1.0410    5.8845   -0.9183 H   0  0  0  0  0
   -1.9363    4.8179    0.1849 H   0  0  0  0  0
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   -6.9060   -1.7086   -1.1714 H   0  0  0  0  0
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  -12.2527   -4.0910   -0.9453 H   0  0  0  0  0
  -11.1697   -5.6138   -2.6044 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
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 13 43  1  0  0  0
 14 44  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
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 34 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717267

>  <PubChem CID>
90241718

>  <Formula>
C26H22N4O5

>  <Molecular Weight>
470.485000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=CC=N1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <Isomeric SMILES>
COC1=C(C=CC=N1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <InChI Std. ID>
InChI=1S/C26H22N4O5/c1-32-24-20(4-2-9-27-24)16-6-7-19-17(12-16)8-11-30-21(19)13-23(29-26(30)31)33-14-18-15-34-25-22(35-18)5-3-10-28-25/h2-7,9-10,12-13,18H,8,11,14-15H2,1H3

>  <InChI Key>
BTFBEMQWELWQHO-UHFFFAOYSA-N

