
 CHEMBL3719047

 61 65  0  0  0  0  0  0  0  0999 V2000
    4.3515   -0.5119   -0.4557 C   0  0  0  0  0
    4.3672    0.5514   -1.5688 C   0  0  0  0  0
    5.7818    0.6017   -2.1729 C   0  0  0  0  0
    3.3657    0.1525   -2.6648 C   0  0  0  0  0
    3.9944    1.9039   -1.0287 C   0  0  0  0  0
    4.3872    3.0998   -1.4134 N   0  0  0  0  0
    3.6891    3.9257   -0.5627 C   0  0  0  0  0
    2.8749    3.2881    0.2910 N   0  0  0  0  0
    3.0741    1.9440   -0.0179 O   0  0  0  0  0
    3.7810    5.4139   -0.6136 C   0  0  0  0  0
    4.8846    5.8997    0.1693 O   0  0  0  0  0
    5.0099    7.2610    0.1275 C   0  0  0  0  0
    6.2502    7.7725   -0.2392 C   0  0  0  0  0
    6.4706    9.1588   -0.2422 C   0  0  0  0  0
    5.4359   10.0539    0.1023 C   0  0  0  0  0
    4.2071    9.5113    0.5123 C   0  0  0  0  0
    3.9973    8.1262    0.5320 C   0  0  0  0  0
    5.7058   11.5201    0.0589 C   0  0  0  0  0
    4.7180   12.4229   -0.0147 C   0  0  0  0  0
    5.1685   13.8094   -0.0621 C   0  0  0  0  0
    6.3727   14.2410   -0.0255 N   0  0  0  0  0
    7.3743   13.3125    0.0637 C   0  0  0  0  0
    8.5477   13.6708    0.1389 O   0  0  0  0  0
    7.0277   11.9556    0.0544 N   0  0  0  0  0
    8.1074   10.9750    0.1599 C   0  0  0  0  0
    7.8159    9.7077   -0.6362 C   0  0  0  0  0
    4.0913   14.6270   -0.1655 O   0  0  0  0  0
    4.3429   16.0475   -0.1600 C   0  0  0  0  0
    4.7814   16.5591   -1.5309 C   0  0  0  0  0
    3.7369   16.3709   -2.6188 C   0  0  0  0  0
    4.1821   17.3960   -3.6329 C   0  0  0  0  0
    4.6609   18.5367   -2.7566 C   0  0  0  0  0
    5.0343   17.9754   -1.4889 O   0  0  0  0  0
    3.3499   -0.6338   -0.0266 H   0  0  0  0  0
    5.0292   -0.2414    0.3625 H   0  0  0  0  0
    4.6628   -1.4907   -0.8385 H   0  0  0  0  0
    6.5239    0.8999   -1.4227 H   0  0  0  0  0
    5.8419    1.3211   -2.9981 H   0  0  0  0  0
    6.0799   -0.3770   -2.5664 H   0  0  0  0  0
    2.3432    0.1023   -2.2721 H   0  0  0  0  0
    3.6093   -0.8294   -3.0866 H   0  0  0  0  0
    3.3640    0.8778   -3.4871 H   0  0  0  0  0
    2.8351    5.8306   -0.2477 H   0  0  0  0  0
    3.9130    5.7249   -1.6579 H   0  0  0  0  0
    7.0495    7.0871   -0.5137 H   0  0  0  0  0
    3.3951   10.1495    0.8516 H   0  0  0  0  0
    3.0489    7.7432    0.8976 H   0  0  0  0  0
    3.6619   12.2097   -0.0510 H   0  0  0  0  0
    9.0535   11.4022   -0.1902 H   0  0  0  0  0
    8.2312   10.7482    1.2270 H   0  0  0  0  0
    7.8042    9.9245   -1.7113 H   0  0  0  0  0
    8.6076    8.9745   -0.4462 H   0  0  0  0  0
    5.0723   16.3126    0.6158 H   0  0  0  0  0
    3.4108   16.5396    0.1417 H   0  0  0  0  0
    5.7131   16.0711   -1.8413 H   0  0  0  0  0
    2.7369   16.6310   -2.2509 H   0  0  0  0  0
    3.7070   15.3527   -3.0159 H   0  0  0  0  0
    5.0196   17.0000   -4.2197 H   0  0  0  0  0
    3.3953   17.6977   -4.3295 H   0  0  0  0  0
    5.5165   19.0622   -3.1909 H   0  0  0  0  0
    3.8620   19.2626   -2.5751 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
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 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3719047

>  <PubChem CID>
90242134

>  <Formula>
C24H28N4O5

>  <Molecular Weight>
452.511000

>  <IUPAC Name>
9-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C1=NC(=NO1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <Isomeric SMILES>
CC(C)(C)C1=NC(=NO1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <InChI Std. ID>
InChI=1S/C24H28N4O5/c1-24(2,3)22-25-20(27-33-22)14-31-16-6-7-18-15(11-16)8-9-28-19(18)12-21(26-23(28)29)32-13-17-5-4-10-30-17/h6-7,11-12,17H,4-5,8-10,13-14H2,1-3H3

>  <InChI Key>
CQVWOBGLUSZEFY-UHFFFAOYSA-N

