
 CHEMBL3718050

 56 61  0  0  0  0  0  0  0  0999 V2000
    1.7693   -0.6031   -1.1727 C   0  0  0  0  0
    3.2083   -0.5877   -1.4854 C   0  0  0  0  0
    4.1655    0.1705   -1.0021 N   0  0  0  0  0
    5.2695   -0.2928   -1.6816 C   0  0  0  0  0
    5.0141   -1.2706   -2.5639 N   0  0  0  0  0
    3.6406   -1.4777   -2.4242 O   0  0  0  0  0
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   10.6576    1.3920   -0.7605 C   0  0  0  0  0
    9.3152    1.0757   -1.0093 C   0  0  0  0  0
   12.9909    0.7217   -0.0119 C   0  0  0  0  0
   13.4113    1.9665    0.2396 C   0  0  0  0  0
   14.8496    2.0898    0.4374 C   0  0  0  0  0
   15.7256    1.1572    0.4312 N   0  0  0  0  0
   15.2780   -0.1218    0.2148 C   0  0  0  0  0
   16.0719   -1.0602    0.1845 O   0  0  0  0  0
   13.9033   -0.3270    0.0276 N   0  0  0  0  0
   13.4416   -1.6897   -0.2415 C   0  0  0  0  0
   12.0493   -1.9599    0.3238 C   0  0  0  0  0
   15.1436    3.4006    0.6189 O   0  0  0  0  0
   16.5032    3.8286    0.3867 C   0  0  0  0  0
   16.6415    4.3613   -1.0457 C   0  0  0  0  0
   15.6108    5.4545   -1.3333 C   0  0  0  0  0
   15.7980    5.9887   -2.6463 O   0  0  0  0  0
   15.8511    4.9794   -3.5760 C   0  0  0  0  0
   16.1729    3.6688   -3.2254 C   0  0  0  0  0
   16.4689    3.2595   -1.9560 O   0  0  0  0  0
   16.1751    2.6998   -4.2208 C   0  0  0  0  0
   15.8737    3.0703   -5.5277 C   0  0  0  0  0
   15.5806    4.4018   -5.7828 C   0  0  0  0  0
   15.5637    5.3663   -4.8363 N   0  0  0  0  0
    1.1749   -0.5254   -2.0880 H   0  0  0  0  0
    1.5063    0.2375   -0.5237 H   0  0  0  0  0
    1.4991   -1.5306   -0.6598 H   0  0  0  0  0
    6.5433    1.1396   -0.8007 H   0  0  0  0  0
    6.9673    0.6758   -2.4752 H   0  0  0  0  0
    9.3790   -2.2145   -0.2140 H   0  0  0  0  0
   10.9760    2.4136   -0.9518 H   0  0  0  0  0
    8.6689    1.8731   -1.3616 H   0  0  0  0  0
   12.7959    2.8515    0.2749 H   0  0  0  0  0
   13.4518   -1.8197   -1.3314 H   0  0  0  0  0
   14.1418   -2.4218    0.1766 H   0  0  0  0  0
   11.7146   -2.9501   -0.0054 H   0  0  0  0  0
   12.0747   -1.9578    1.4201 H   0  0  0  0  0
   17.2181    3.0207    0.5753 H   0  0  0  0  0
   16.7120    4.6270    1.1069 H   0  0  0  0  0
   17.6588    4.7481   -1.1902 H   0  0  0  0  0
   15.7235    6.2817   -0.6246 H   0  0  0  0  0
   14.5793    5.0866   -1.2572 H   0  0  0  0  0
   16.4148    1.6681   -3.9802 H   0  0  0  0  0
   15.8706    2.3392   -6.3287 H   0  0  0  0  0
   15.3416    4.7384   -6.7877 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 15 16  2  0  0  0
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 34 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718050

>  <PubChem CID>
90241655

>  <Formula>
C24H21N5O6

>  <Molecular Weight>
475.461000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC(=NO1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <Isomeric SMILES>
CC1=NC(=NO1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <InChI Std. ID>
InChI=1S/C24H21N5O6/c1-14-26-21(28-35-14)13-31-16-4-5-18-15(9-16)6-8-29-19(18)10-22(27-24(29)30)32-11-17-12-33-23-20(34-17)3-2-7-25-23/h2-5,7,9-10,17H,6,8,11-13H2,1H3

>  <InChI Key>
HKKOMWNRYVZMNW-UHFFFAOYSA-N

