
 CHEMBL3718258

 65 70  0  0  0  0  0  0  0  0999 V2000
   -0.2863    2.6658    0.0039 C   0  0  0  0  0
    1.0490    2.4382   -0.6874 C   0  0  0  0  0
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   -8.8932    1.7464    0.6551 C   0  0  0  0  0
   -9.5546    0.3806    0.4016 C   0  0  0  0  0
   -9.1258   -0.5996    1.3550 O   0  0  0  0  0
   -7.6968   -0.7236    1.3563 C   0  0  0  0  0
   -7.0244    0.6287    1.6424 C   0  0  0  0  0
   -0.7887    3.5234   -0.4575 H   0  0  0  0  0
   -0.1384    2.8907    1.0672 H   0  0  0  0  0
    0.9136    2.3093   -1.7694 H   0  0  0  0  0
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    1.1392   -1.9528    0.7445 H   0  0  0  0  0
    5.3941   -1.8156    1.9175 H   0  0  0  0  0
    5.4462   -1.5547    0.1457 H   0  0  0  0  0
    4.9128   -4.2769    1.4407 H   0  0  0  0  0
    7.3025   -3.4527    1.7896 H   0  0  0  0  0
    7.4543   -3.1803    0.0447 H   0  0  0  0  0
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    7.0448   -8.4716   -2.3870 H   0  0  0  0  0
    5.0526   -7.4643   -3.4763 H   0  0  0  0  0
    4.0994   -5.3446   -2.6014 H   0  0  0  0  0
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   -3.3361   -1.7388   -0.3814 H   0  0  0  0  0
   -0.9132   -1.9763   -0.1869 H   0  0  0  0  0
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   -7.4316   -1.4387    2.1415 H   0  0  0  0  0
   -7.3694   -1.1502    0.4016 H   0  0  0  0  0
   -7.3308    0.9578    2.6445 H   0  0  0  0  0
   -5.9381    0.5150    1.6978 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  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 41  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3718258

>  <PubChem CID>
90242333

>  <Formula>
C27H29N3O6

>  <Molecular Weight>
491.544000

>  <IUPAC Name>
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-ylethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=CC=CC=C4O3)C5=C1C=C(C=C5)OCCN6CCOCC6

>  <Isomeric SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=CC=CC=C4O3)C5=C1C=C(C=C5)OCCN6CCOCC6

>  <InChI Std. ID>
InChI=1S/C27H29N3O6/c31-27-28-26(35-18-21-17-34-24-3-1-2-4-25(24)36-21)16-23-22-6-5-20(15-19(22)7-8-30(23)27)33-14-11-29-9-12-32-13-10-29/h1-6,15-16,21H,7-14,17-18H2

>  <InChI Key>
HAQQTSAFNOLOSO-UHFFFAOYSA-N

