
 CHEMBL3716930

 62 67  0  0  0  0  0  0  0  0999 V2000
    5.7596   -0.0165    0.6113 C   0  0  0  0  0
    4.3027    0.4219    0.4785 C   0  0  0  0  0
    3.6333    0.4813    1.8516 C   0  0  0  0  0
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    4.0740    3.0353   -2.0051 N   0  0  0  0  0
    4.1614    1.7070   -1.5817 O   0  0  0  0  0
    3.9734    5.2120   -0.8011 C   0  0  0  0  0
    5.2051    5.8240   -0.3979 O   0  0  0  0  0
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    6.4800    7.7705   -0.4426 C   0  0  0  0  0
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    5.5211   10.0075   -0.2242 C   0  0  0  0  0
    4.2610    9.4033   -0.0894 C   0  0  0  0  0
    4.1090    8.0094   -0.1495 C   0  0  0  0  0
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    5.1152   13.7545   -0.3064 C   0  0  0  0  0
    6.2772   14.2357   -0.0707 N   0  0  0  0  0
    7.2937   13.3424    0.1435 C   0  0  0  0  0
    8.4235   13.7473    0.4120 O   0  0  0  0  0
    7.0132   11.9731    0.0542 N   0  0  0  0  0
    8.0981   11.0336    0.3371 C   0  0  0  0  0
    8.0085    9.7709   -0.5107 C   0  0  0  0  0
    4.0182   14.5205   -0.5076 O   0  0  0  0  0
    4.1383   15.9593   -0.4055 C   0  0  0  0  0
    3.7378   16.5966   -1.7372 C   0  0  0  0  0
    3.9651   18.1064   -1.6991 C   0  0  0  0  0
    3.6398   18.7013   -2.9580 O   0  0  0  0  0
    2.4113   18.2815   -3.4036 C   0  0  0  0  0
    1.7974   17.1306   -2.9111 C   0  0  0  0  0
    2.3414   16.3129   -1.9601 O   0  0  0  0  0
    0.5399   16.7919   -3.3960 C   0  0  0  0  0
   -0.0528   17.5967   -4.3637 C   0  0  0  0  0
    0.6416   18.7132   -4.8050 C   0  0  0  0  0
    1.8613   19.0727   -4.3485 N   0  0  0  0  0
    6.2343   -0.1040   -0.3724 H   0  0  0  0  0
    5.8286   -0.9923    1.1040 H   0  0  0  0  0
    6.3436    0.7017    1.1982 H   0  0  0  0  0
    3.7706   -0.3268   -0.1220 H   0  0  0  0  0
    4.1310    1.2009    2.5121 H   0  0  0  0  0
    3.6609   -0.4984    2.3405 H   0  0  0  0  0
    2.5836    0.7832    1.7634 H   0  0  0  0  0
    3.1814    5.4428   -0.0797 H   0  0  0  0  0
    3.6835    5.5969   -1.7872 H   0  0  0  0  0
    7.3484    7.1275   -0.5739 H   0  0  0  0  0
    3.3675    9.9981    0.0823 H   0  0  0  0  0
    3.1113    7.6039   -0.0181 H   0  0  0  0  0
    3.7059   12.0986   -0.6165 H   0  0  0  0  0
    9.0724   11.5049    0.1682 H   0  0  0  0  0
    8.0387   10.7908    1.4063 H   0  0  0  0  0
    8.1848   10.0055   -1.5675 H   0  0  0  0  0
    8.7814    9.0648   -0.1867 H   0  0  0  0  0
    5.1453   16.2752   -0.1153 H   0  0  0  0  0
    3.4467   16.2673    0.3865 H   0  0  0  0  0
    4.2988   16.1335   -2.5598 H   0  0  0  0  0
    5.0173   18.3323   -1.4956 H   0  0  0  0  0
    3.3616   18.5895   -0.9193 H   0  0  0  0  0
    0.0311   15.9066   -3.0275 H   0  0  0  0  0
   -1.0311   17.3585   -4.7661 H   0  0  0  0  0
    0.2201   19.3707   -5.5604 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  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
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716930

>  <PubChem CID>
90241694

>  <Formula>
C26H25N5O6

>  <Molecular Weight>
503.515000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)C1=NC(=NO1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <Isomeric SMILES>
CC(C)C1=NC(=NO1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <InChI Std. ID>
InChI=1S/C26H25N5O6/c1-15(2)24-28-22(30-37-24)14-33-17-5-6-19-16(10-17)7-9-31-20(19)11-23(29-26(31)32)34-12-18-13-35-25-21(36-18)4-3-8-27-25/h3-6,8,10-11,15,18H,7,9,12-14H2,1-2H3

>  <InChI Key>
ADNJJTXQKPAHMD-UHFFFAOYSA-N

