
 CHEMBL3717676

 54 59  0  0  0  0  0  0  0  0999 V2000
   -0.2013    2.4539    0.6156 C   0  0  0  0  0
    1.0220    2.2818   -0.2778 C   0  0  0  0  0
    1.7068    1.0082   -0.0601 N   0  0  0  0  0
    0.9570   -0.1374    0.1915 C   0  0  0  0  0
    1.5870   -1.3072    0.3523 C   0  0  0  0  0
    3.0308   -1.2498    0.1632 C   0  0  0  0  0
    3.7461   -0.2260   -0.1118 N   0  0  0  0  0
    3.0975    0.9769   -0.2390 C   0  0  0  0  0
    3.7292    1.9938   -0.5098 O   0  0  0  0  0
    3.5387   -2.5006    0.2955 O   0  0  0  0  0
    4.9463   -2.6776    0.0446 C   0  0  0  0  0
    5.2395   -2.8433   -1.4492 C   0  0  0  0  0
    4.4986   -4.0498   -2.0272 C   0  0  0  0  0
    4.7175   -4.1519   -3.4371 O   0  0  0  0  0
    6.0476   -4.0233   -3.7492 C   0  0  0  0  0
    6.9725   -3.4796   -2.8573 C   0  0  0  0  0
    6.6590   -3.0150   -1.6084 O   0  0  0  0  0
    8.3054   -3.4148   -3.2453 C   0  0  0  0  0
    8.6661   -3.8690   -4.5102 C   0  0  0  0  0
    7.6730   -4.3757   -5.3352 C   0  0  0  0  0
    6.3718   -4.4638   -4.9832 N   0  0  0  0  0
   -0.5249   -0.0204    0.3051 C   0  0  0  0  0
   -1.0995    1.2492    0.5083 C   0  0  0  0  0
   -2.4932    1.4012    0.6383 C   0  0  0  0  0
   -3.3380    0.2998    0.5212 C   0  0  0  0  0
   -2.7788   -0.9542    0.2819 C   0  0  0  0  0
   -1.3918   -1.1160    0.1792 C   0  0  0  0  0
   -4.7039    0.3169    0.5771 O   0  0  0  0  0
   -5.3203    1.4945    1.1004 C   0  0  0  0  0
   -6.7857    1.3785    0.8612 C   0  0  0  0  0
   -7.4915    1.8269   -0.1618 N   0  0  0  0  0
   -8.7814    1.4914    0.1563 C   0  0  0  0  0
   -8.8129    0.8647    1.3756 C   0  0  0  0  0
   -7.5364    0.7880    1.8457 O   0  0  0  0  0
   -0.7347    3.3635    0.3159 H   0  0  0  0  0
    0.1020    2.5692    1.6629 H   0  0  0  0  0
    0.7374    2.3119   -1.3379 H   0  0  0  0  0
    1.7049    3.1213   -0.1057 H   0  0  0  0  0
    1.1228   -2.2531    0.5843 H   0  0  0  0  0
    5.2582   -3.5777    0.5879 H   0  0  0  0  0
    5.5342   -1.8597    0.4797 H   0  0  0  0  0
    4.9435   -1.9361   -1.9923 H   0  0  0  0  0
    3.4181   -3.9558   -1.8778 H   0  0  0  0  0
    4.8225   -4.9877   -1.5571 H   0  0  0  0  0
    9.0529   -3.0044   -2.5732 H   0  0  0  0  0
    9.6957   -3.8248   -4.8472 H   0  0  0  0  0
    7.9058   -4.7376   -6.3330 H   0  0  0  0  0
   -2.8822    2.4005    0.8017 H   0  0  0  0  0
   -3.4287   -1.8201    0.1718 H   0  0  0  0  0
   -1.0183   -2.1167   -0.0192 H   0  0  0  0  0
   -4.9765    2.3955    0.5824 H   0  0  0  0  0
   -5.1121    1.5757    2.1732 H   0  0  0  0  0
   -9.6078    1.7224   -0.5012 H   0  0  0  0  0
   -9.5870    0.4483    2.0026 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
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 13 14  1  0  0  0
 13 43  1  0  0  0
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 14 15  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
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 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 33 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717676

>  <PubChem CID>
90242132

>  <Formula>
C24H20N4O6

>  <Molecular Weight>
460.446000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)OCC6=NC=CO6

>  <Isomeric SMILES>
C1CN2C(=CC(=NC2=O)OC[C@@H]3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)OCC6=NC=CO6

>  <InChI Std. ID>
InChI=1S/C24H20N4O6/c29-24-27-21(32-12-17-13-33-23-20(34-17)2-1-6-26-23)11-19-18-4-3-16(10-15(18)5-8-28(19)24)31-14-22-25-7-9-30-22/h1-4,6-7,9-11,17H,5,8,12-14H2/t17-/m1/s1

>  <InChI Key>
HHTNGPVJFZDSCC-QGZVFWFLSA-N

