
 CHEMBL3715645

 65 70  0  0  0  0  0  0  0  0999 V2000
    2.4873    7.2086   -5.8019 C   0  0  0  0  0
    3.7962    6.4035   -5.8852 C   0  0  0  0  0
    3.6564    5.3599   -7.0075 C   0  0  0  0  0
    4.9548    7.3574   -6.2182 C   0  0  0  0  0
    4.0723    5.7427   -4.5647 C   0  0  0  0  0
    3.7153    6.1104   -3.3527 N   0  0  0  0  0
    4.3289    5.1620   -2.5684 C   0  0  0  0  0
    5.0049    4.2252   -3.2486 N   0  0  0  0  0
    4.8500    4.6185   -4.5760 O   0  0  0  0  0
    4.2464    5.1655   -1.0812 C   0  0  0  0  0
    5.3533    5.8286   -0.4501 O   0  0  0  0  0
    5.3590    7.1944   -0.4520 C   0  0  0  0  0
    6.6239    7.7793   -0.4717 C   0  0  0  0  0
    6.7725    9.1737   -0.4131 C   0  0  0  0  0
    5.6450   10.0141   -0.3454 C   0  0  0  0  0
    4.3799    9.4062   -0.3070 C   0  0  0  0  0
    4.2369    8.0110   -0.3610 C   0  0  0  0  0
    5.8466   11.4906   -0.2712 C   0  0  0  0  0
    4.8618   12.3569   -0.5419 C   0  0  0  0  0
    5.2341   13.7589   -0.4004 C   0  0  0  0  0
    6.3702   14.2390   -0.0596 N   0  0  0  0  0
    7.3730   13.3458    0.2135 C   0  0  0  0  0
    8.4728   13.7499    0.5801 O   0  0  0  0  0
    7.1072   11.9789    0.0666 N   0  0  0  0  0
    8.1760   11.0410    0.4074 C   0  0  0  0  0
    8.1464    9.7854   -0.4540 C   0  0  0  0  0
    4.1626   14.5407   -0.6828 O   0  0  0  0  0
    4.3431   15.9698   -0.5435 C   0  0  0  0  0
    5.0230   16.5637   -1.7817 C   0  0  0  0  0
    5.4746   17.9964   -1.5098 C   0  0  0  0  0
    6.1561   18.5368   -2.6449 O   0  0  0  0  0
    5.4452   18.3261   -3.7996 C   0  0  0  0  0
    4.4331   17.3703   -3.8850 C   0  0  0  0  0
    4.0626   16.5449   -2.8590 O   0  0  0  0  0
    3.7347   17.2519   -5.0806 C   0  0  0  0  0
    4.0829   18.0676   -6.1527 C   0  0  0  0  0
    5.1192   18.9732   -5.9804 C   0  0  0  0  0
    5.8079   19.1211   -4.8281 N   0  0  0  0  0
    2.5439    7.9908   -5.0355 H   0  0  0  0  0
    1.6388    6.5620   -5.5482 H   0  0  0  0  0
    2.2611    7.6974   -6.7564 H   0  0  0  0  0
    2.8582    4.6417   -6.7859 H   0  0  0  0  0
    4.5821    4.7894   -7.1477 H   0  0  0  0  0
    3.4203    5.8380   -7.9652 H   0  0  0  0  0
    5.0707    8.1285   -5.4470 H   0  0  0  0  0
    4.7890    7.8646   -7.1754 H   0  0  0  0  0
    5.9078    6.8193   -6.2860 H   0  0  0  0  0
    4.2807    4.1267   -0.7294 H   0  0  0  0  0
    3.2819    5.5499   -0.7353 H   0  0  0  0  0
    7.5014    7.1382   -0.5301 H   0  0  0  0  0
    3.4731    9.9978   -0.2125 H   0  0  0  0  0
    3.2341    7.6024   -0.3018 H   0  0  0  0  0
    3.8563   12.1076   -0.8428 H   0  0  0  0  0
    9.1563   11.5187    0.3016 H   0  0  0  0  0
    8.0530   10.7895    1.4690 H   0  0  0  0  0
    8.3889   10.0289   -1.4956 H   0  0  0  0  0
    8.9004    9.0797   -0.0875 H   0  0  0  0  0
    4.8961   16.1864    0.3784 H   0  0  0  0  0
    3.3385   16.3911   -0.4241 H   0  0  0  0  0
    5.8712   15.9453   -2.1004 H   0  0  0  0  0
    6.1745   18.0249   -0.6679 H   0  0  0  0  0
    4.6283   18.6520   -1.2664 H   0  0  0  0  0
    2.9325   16.5270   -5.1769 H   0  0  0  0  0
    3.5618   17.9976   -7.1009 H   0  0  0  0  0
    5.4307   19.6273   -6.7901 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  4 47  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
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 32 38  1  0  0  0
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 37 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715645

>  <PubChem CID>
90242191

>  <Formula>
C27H27N5O6

>  <Molecular Weight>
517.542000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

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

>  <Isomeric SMILES>
CC(C)(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/C27H27N5O6/c1-27(2,3)25-29-22(31-38-25)15-34-17-6-7-19-16(11-17)8-10-32-20(19)12-23(30-26(32)33)35-13-18-14-36-24-21(37-18)5-4-9-28-24/h4-7,9,11-12,18H,8,10,13-15H2,1-3H3

>  <InChI Key>
ALLXIFZVURXORY-UHFFFAOYSA-N

