
 CHEMBL3716619

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.5278   -0.8347   -1.9384 C   0  0  0  0  0
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    6.8902    2.7043    0.1866 O   0  0  0  0  0
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    9.5800   10.1093   -0.2721 C   0  0  0  0  0
   10.8577   10.1920   -0.2244 N   0  0  0  0  0
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   12.7715    9.0607    0.1569 O   0  0  0  0  0
   10.8301    7.8397    0.1175 N   0  0  0  0  0
   11.5783    6.6020    0.3203 C   0  0  0  0  0
   10.9772    5.4522   -0.4780 C   0  0  0  0  0
    8.7804   11.1669   -0.5575 O   0  0  0  0  0
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    8.7960   14.6237    1.0094 O   0  0  0  0  0
    9.2761   15.7740    0.3014 C   0  0  0  0  0
    9.8964   15.3655   -1.0331 C   0  0  0  0  0
    8.9612   14.6297   -1.8346 O   0  0  0  0  0
    3.8566   -0.6136   -2.9599 H   0  0  0  0  0
    2.8894   -0.0086   -1.6053 H   0  0  0  0  0
    2.9080   -1.7380   -1.9772 H   0  0  0  0  0
    3.6472   -0.5050    0.8304 H   0  0  0  0  0
    5.0201   -1.5909    1.1034 H   0  0  0  0  0
    3.5342   -2.2156    0.3913 H   0  0  0  0  0
    6.0096   -1.9853   -2.4874 H   0  0  0  0  0
    4.9514   -3.1073   -1.6204 H   0  0  0  0  0
    6.3822   -2.4618   -0.8227 H   0  0  0  0  0
    4.9043    1.1267   -0.7160 H   0  0  0  0  0
    5.8981    0.4969   -2.0192 H   0  0  0  0  0
    7.4161   -0.5722   -0.2723 H   0  0  0  0  0
    6.4408    0.2188    0.9769 H   0  0  0  0  0
    7.9509    1.6518   -1.2577 H   0  0  0  0  0
    8.5097    1.4293    0.4325 H   0  0  0  0  0
    9.5308    3.1990   -0.4448 H   0  0  0  0  0
    6.7980    7.1370    0.8167 H   0  0  0  0  0
    5.7861    4.9087    0.8011 H   0  0  0  0  0
    7.6756    9.0148   -0.1552 H   0  0  0  0  0
   12.6274    6.7255    0.0301 H   0  0  0  0  0
   11.5623    6.3857    1.3964 H   0  0  0  0  0
   11.0702    5.6383   -1.5552 H   0  0  0  0  0
   11.5191    4.5295   -0.2429 H   0  0  0  0  0
    9.9455   12.1926   -1.9324 H   0  0  0  0  0
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    7.5939   13.1112   -1.7504 H   0  0  0  0  0
    7.4660   13.0700    0.7895 H   0  0  0  0  0
    6.9703   14.6021    0.0573 H   0  0  0  0  0
    8.4380   16.4634    0.1477 H   0  0  0  0  0
   10.0196   16.2739    0.9291 H   0  0  0  0  0
   10.1931   16.2546   -1.5980 H   0  0  0  0  0
   10.7925   14.7552   -0.8812 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716619

>  <PubChem CID>
89645355

>  <Formula>
C24H32N2O5

>  <Molecular Weight>
428.529000

>  <IUPAC Name>
9-(4,4-dimethylpentoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)CCCOC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4

>  <Isomeric SMILES>
CC(C)(C)CCCOC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OC[C@@H]4COCCO4

>  <InChI Std. ID>
InChI=1S/C24H32N2O5/c1-24(2,3)8-4-10-29-18-5-6-20-17(13-18)7-9-26-21(20)14-22(25-23(26)27)31-16-19-15-28-11-12-30-19/h5-6,13-14,19H,4,7-12,15-16H2,1-3H3/t19-/m0/s1

>  <InChI Key>
BUJAVCYRADIVPH-IBGZPJMESA-N

