
 CHEMBL3715772

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.0779    2.3843    1.5837 C   0  0  0  0  0
    2.2544    3.1029    0.2697 C   0  0  0  0  0
    2.3990    1.9501   -0.7211 C   0  0  0  0  0
    2.9479    0.8441    0.0185 O   0  0  0  0  0
    2.9937    1.1946    1.4079 C   0  0  0  0  0
    1.0666    1.5284   -1.3564 C   0  0  0  0  0
    0.4950    2.6465   -2.0580 O   0  0  0  0  0
    0.8246    2.8046   -3.3615 C   0  0  0  0  0
    1.2250    1.8564   -4.1200 N   0  0  0  0  0
    1.5475    2.1834   -5.4142 C   0  0  0  0  0
    1.8992    1.3143   -6.2071 O   0  0  0  0  0
    1.4804    3.5311   -5.7990 N   0  0  0  0  0
    1.9183    3.8864   -7.1494 C   0  0  0  0  0
    1.1636    5.0849   -7.7245 C   0  0  0  0  0
    1.1764    6.2329   -6.7484 C   0  0  0  0  0
    1.1554    5.9513   -5.3691 C   0  0  0  0  0
    1.1105    4.5378   -4.9161 C   0  0  0  0  0
    0.6883    4.2157   -3.6897 C   0  0  0  0  0
    1.2245    7.0253   -4.4701 C   0  0  0  0  0
    1.2311    8.3411   -4.9308 C   0  0  0  0  0
    1.1656    8.6150   -6.2940 C   0  0  0  0  0
    1.1668    7.5628   -7.2067 C   0  0  0  0  0
    1.1249    9.9427   -6.5947 O   0  0  0  0  0
    0.6142   10.3168   -7.8750 C   0  0  0  0  0
   -0.0138   11.7089   -7.7603 C   0  0  0  0  0
    0.9900   12.7976   -7.4639 C   0  0  0  0  0
    1.6257   13.4857   -8.5045 C   0  0  0  0  0
    2.5554   14.4876   -8.2224 C   0  0  0  0  0
    2.8616   14.8075   -6.9007 C   0  0  0  0  0
    2.2408   14.1238   -5.8579 C   0  0  0  0  0
    1.3108   13.1223   -6.1377 C   0  0  0  0  0
    2.3305    2.9936    2.4551 H   0  0  0  0  0
    1.0397    2.0484    1.6886 H   0  0  0  0  0
    3.1870    3.6808    0.2977 H   0  0  0  0  0
    1.4416    3.7986    0.0441 H   0  0  0  0  0
    3.1030    2.2317   -1.5124 H   0  0  0  0  0
    2.6917    0.3362    2.0139 H   0  0  0  0  0
    4.0292    1.4524    1.6559 H   0  0  0  0  0
    0.3513    1.2222   -0.5850 H   0  0  0  0  0
    1.2004    0.6528   -2.0020 H   0  0  0  0  0
    1.7983    3.0338   -7.8276 H   0  0  0  0  0
    2.9936    4.0993   -7.0873 H   0  0  0  0  0
    0.1205    4.8148   -7.9280 H   0  0  0  0  0
    1.6283    5.3772   -8.6730 H   0  0  0  0  0
    0.3333    4.9016   -2.9358 H   0  0  0  0  0
    1.2795    6.8682   -3.3965 H   0  0  0  0  0
    1.2721    9.1618   -4.2186 H   0  0  0  0  0
    1.1736    7.7538   -8.2754 H   0  0  0  0  0
   -0.1753    9.6288   -8.2014 H   0  0  0  0  0
    1.4302   10.3064   -8.6064 H   0  0  0  0  0
   -0.7729   11.7063   -6.9673 H   0  0  0  0  0
   -0.5410   11.9502   -8.6915 H   0  0  0  0  0
    1.3993   13.2485   -9.5412 H   0  0  0  0  0
    3.0427   15.0185   -9.0348 H   0  0  0  0  0
    3.5861   15.5875   -6.6833 H   0  0  0  0  0
    2.4823   14.3670   -4.8265 H   0  0  0  0  0
    0.8402   12.5886   -5.3146 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 13 42  1  0  0  0
 14 15  1  0  0  0
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 14 44  1  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
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 16 19  1  0  0  0
 17 18  2  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
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 25 52  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715772

>  <PubChem CID>
76684660

>  <Formula>
C25H26N2O4

>  <Molecular Weight>
418.493000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCCC5=CC=CC=C5

>  <Isomeric SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H26N2O4/c28-25-26-24(31-17-21-7-4-13-29-21)16-23-22-9-8-20(15-19(22)10-12-27(23)25)30-14-11-18-5-2-1-3-6-18/h1-3,5-6,8-9,15-16,21H,4,7,10-14,17H2

>  <InChI Key>
HNKQMNAXSPPXFC-UHFFFAOYSA-N

