
 CHEMBL3719155

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.8347    0.1180    0.3037 C   0  0  0  0  0
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    4.2553   -1.7148   -3.9375 C   0  0  0  0  0
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    5.4631   -4.7811   -8.7173 C   0  0  0  0  0
    5.4321   -6.0601   -8.7306 N   0  0  0  0  0
    5.0165   -6.6866   -7.5824 C   0  0  0  0  0
    4.9976   -7.9137   -7.5182 O   0  0  0  0  0
    4.6162   -5.8966   -6.4937 N   0  0  0  0  0
    4.2195   -6.5774   -5.2612 C   0  0  0  0  0
    3.1348   -5.8253   -4.4955 C   0  0  0  0  0
    5.8562   -4.0259   -9.7714 O   0  0  0  0  0
    6.3177   -4.7315  -10.9389 C   0  0  0  0  0
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    9.4203   -4.2434  -12.8072 C   0  0  0  0  0
    8.2354   -5.0869  -13.2727 C   0  0  0  0  0
    7.0210   -4.3232  -13.2693 O   0  0  0  0  0
    2.9705    1.1774    0.0907 O   0  0  0  0  0
    0.4729    0.5761   -0.6248 H   0  0  0  0  0
    0.5627    0.8044    1.1139 H   0  0  0  0  0
    0.2946   -0.8239    0.4489 H   0  0  0  0  0
    2.6223   -0.0238    2.4113 H   0  0  0  0  0
    3.9416   -0.8041    1.5546 H   0  0  0  0  0
    2.4083   -1.6694    1.7708 H   0  0  0  0  0
    2.4955   -4.1832   -2.4083 H   0  0  0  0  0
    5.2964   -1.8695   -5.7877 H   0  0  0  0  0
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    5.9381   -3.0029  -12.1453 H   0  0  0  0  0
    7.8344   -2.4703  -10.5360 H   0  0  0  0  0
    8.1612   -2.0537  -12.2224 H   0  0  0  0  0
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    2.7446    1.4893   -0.8021 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 31  1  0  0  0
  1 32  1  0  0  0
  2 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 19 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3719155

>  <PubChem CID>
71617447

>  <Formula>
C22H24N2O5

>  <Molecular Weight>
396.443000

>  <IUPAC Name>
2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C#CC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4)O

>  <Isomeric SMILES>
CC(C)(C#CC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4)O

>  <InChI Std. ID>
InChI=1S/C22H24N2O5/c1-22(2,26)7-5-15-3-4-18-16(11-15)6-8-24-19(18)12-20(23-21(24)25)29-14-17-13-27-9-10-28-17/h3-4,11-12,17,26H,6,8-10,13-14H2,1-2H3

>  <InChI Key>
DJLCKRYRNSUXLI-UHFFFAOYSA-N

