
 CHEMBL3717936

 50 53  0  0  0  0  0  0  0  0999 V2000
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    0.6923    2.1083   -0.3959 C   0  0  0  0  0
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    3.0092   -1.1684    0.3794 C   0  0  0  0  0
    3.6366   -0.0725    0.1747 N   0  0  0  0  0
    2.8815    1.0421   -0.0853 C   0  0  0  0  0
    3.4260    2.1173   -0.3247 O   0  0  0  0  0
    3.6252   -2.3481    0.6349 O   0  0  0  0  0
    5.0625   -2.3300    0.6610 C   0  0  0  0  0
    5.5831   -3.7373    0.9567 C   0  0  0  0  0
    5.0816   -4.2463    2.3178 C   0  0  0  0  0
    5.6174   -5.5493    2.6015 O   0  0  0  0  0
    7.0509   -5.5063    2.5805 C   0  0  0  0  0
    7.5479   -5.0175    1.2219 C   0  0  0  0  0
    7.0234   -3.7134    0.9343 O   0  0  0  0  0
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   -7.8489    1.7963   -1.1589 O   0  0  0  0  0
   -1.2214    3.0011    0.0020 H   0  0  0  0  0
   -0.4441    2.3083    1.4380 H   0  0  0  0  0
    0.5151    2.0863   -1.4791 H   0  0  0  0  0
    1.2587    3.0213   -0.1812 H   0  0  0  0  0
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    5.4153   -1.6291    1.4277 H   0  0  0  0  0
    5.4465   -1.9961   -0.3106 H   0  0  0  0  0
    5.2397   -4.4238    0.1714 H   0  0  0  0  0
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    7.2398   -5.7009    0.4223 H   0  0  0  0  0
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   -0.8676   -2.4892   -0.2340 H   0  0  0  0  0
   -7.9094   -0.8952    0.8588 H   0  0  0  0  0
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   -7.6605    1.6656    0.8832 H   0  0  0  0  0
   -9.1769    1.0579    0.1970 H   0  0  0  0  0
   -6.8845    1.8181   -1.2923 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 33  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
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 24 25  3  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3717936

>  <PubChem CID>
71617317

>  <Formula>
C21H22N2O5

>  <Molecular Weight>
382.416000

>  <IUPAC Name>
2-(1,4-dioxan-2-ylmethoxy)-9-(4-hydroxybut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN2C(=CC(=NC2=O)OCC3COCCO3)C4=C1C=C(C=C4)C#CCCO

>  <Isomeric SMILES>
C1CN2C(=CC(=NC2=O)OCC3COCCO3)C4=C1C=C(C=C4)C#CCCO

>  <InChI Std. ID>
InChI=1S/C21H22N2O5/c24-8-2-1-3-15-4-5-18-16(11-15)6-7-23-19(18)12-20(22-21(23)25)28-14-17-13-26-9-10-27-17/h4-5,11-12,17,24H,2,6-10,13-14H2

>  <InChI Key>
GITIKJVOXNTBIV-UHFFFAOYSA-N

