
 CHEMBL3716166

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.5343   -0.1647    2.6066 C   0  0  0  0  0
    3.7244   -0.6001    1.1504 C   0  0  0  0  0
    4.5106   -1.9119    1.0446 C   0  0  0  0  0
    2.3450   -0.8066    0.5066 C   0  0  0  0  0
    4.3262    0.4765    0.3852 O   0  0  0  0  0
    5.6269    0.8422    0.5805 C   0  0  0  0  0
    6.4111    0.3041    1.3469 O   0  0  0  0  0
    5.9152    2.0841   -0.2515 C   0  0  0  0  0
    7.3085    2.2351   -0.5020 O   0  0  0  0  0
    7.7511    3.5119   -0.7093 C   0  0  0  0  0
    9.1184    3.7062   -0.5179 C   0  0  0  0  0
    9.6723    4.9943   -0.5786 C   0  0  0  0  0
    8.8633    6.1078   -0.8677 C   0  0  0  0  0
    7.5029    5.8810   -1.1333 C   0  0  0  0  0
    6.9543    4.5954   -1.0666 C   0  0  0  0  0
    9.4423    7.4756   -0.7428 C   0  0  0  0  0
    8.8198    8.5497   -1.2451 C   0  0  0  0  0
    9.3709    9.8189   -0.7890 C   0  0  0  0  0
   10.4206   10.0182   -0.0859 N   0  0  0  0  0
   11.1425    8.9080    0.2825 C   0  0  0  0  0
   12.1863    9.0336    0.9182 O   0  0  0  0  0
   10.6330    7.6428   -0.0439 N   0  0  0  0  0
   11.3308    6.4769    0.5033 C   0  0  0  0  0
   11.1381    5.2117   -0.3247 C   0  0  0  0  0
    8.5243   10.8105   -1.1570 O   0  0  0  0  0
    8.5080   11.9880   -0.3231 C   0  0  0  0  0
    9.5633   13.0179   -0.7261 C   0  0  0  0  0
    9.5698   14.1629    0.2855 C   0  0  0  0  0
   10.5933   15.1157   -0.0205 O   0  0  0  0  0
   10.6246   15.4065   -1.3591 C   0  0  0  0  0
   11.3821   16.5126   -1.7381 C   0  0  0  0  0
   11.4522   16.8785   -3.0829 C   0  0  0  0  0
   10.7630   16.1392   -4.0457 C   0  0  0  0  0
   10.0109   15.0255   -3.6670 C   0  0  0  0  0
    9.9558   14.6500   -2.3266 C   0  0  0  0  0
    9.2215   13.5302   -2.0283 O   0  0  0  0  0
    2.9882    0.7836    2.6600 H   0  0  0  0  0
    4.4945    0.0014    3.1057 H   0  0  0  0  0
    2.9815   -0.9160    3.1799 H   0  0  0  0  0
    5.4394   -1.8809    1.6215 H   0  0  0  0  0
    4.7854   -2.1204    0.0050 H   0  0  0  0  0
    3.9273   -2.7560    1.4288 H   0  0  0  0  0
    1.7612    0.1211    0.5256 H   0  0  0  0  0
    1.7705   -1.5876    1.0147 H   0  0  0  0  0
    2.4483   -1.0844   -0.5495 H   0  0  0  0  0
    5.5107    2.9209    0.3331 H   0  0  0  0  0
    5.3981    2.0003   -1.2128 H   0  0  0  0  0
    9.7440    2.8510   -0.2694 H   0  0  0  0  0
    6.8245    6.7006   -1.3528 H   0  0  0  0  0
    5.8948    4.4819   -1.2749 H   0  0  0  0  0
    7.9096    8.5517   -1.8234 H   0  0  0  0  0
   12.4034    6.6846    0.5878 H   0  0  0  0  0
   10.9499    6.3320    1.5233 H   0  0  0  0  0
   11.6492    5.3034   -1.2904 H   0  0  0  0  0
   11.5784    4.3599    0.2062 H   0  0  0  0  0
    8.6134   11.6927    0.7280 H   0  0  0  0  0
    7.5052   12.4157   -0.4369 H   0  0  0  0  0
   10.5545   12.5544   -0.8061 H   0  0  0  0  0
    9.7682   13.7865    1.2954 H   0  0  0  0  0
    8.6066   14.6886    0.3059 H   0  0  0  0  0
   11.9121   17.0904   -0.9863 H   0  0  0  0  0
   12.0434   17.7417   -3.3791 H   0  0  0  0  0
   10.8174   16.4258   -5.0930 H   0  0  0  0  0
    9.4831   14.4426   -4.4162 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 50  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 22 23  1  0  0  0
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 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 36  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716166

>  <PubChem CID>
76684889

>  <Formula>
C27H28N2O7

>  <Molecular Weight>
492.528000

>  <IUPAC Name>
tert-butyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)COC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COC5=CC=CC=C5O4

>  <Isomeric SMILES>
CC(C)(C)OC(=O)COC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COC5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C27H28N2O7/c1-27(2,3)36-25(30)16-32-18-8-9-20-17(12-18)10-11-29-21(20)13-24(28-26(29)31)34-15-19-14-33-22-6-4-5-7-23(22)35-19/h4-9,12-13,19H,10-11,14-16H2,1-3H3

>  <InChI Key>
GWTXJMQUMPLBNA-UHFFFAOYSA-N

