
 CHEMBL3718668

 54 58  0  0  0  0  0  0  0  0999 V2000
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    1.4322    1.8245   -3.8930 N   0  0  0  0  0
    1.9280    2.0593   -5.1499 C   0  0  0  0  0
    2.4397    1.1466   -5.7959 O   0  0  0  0  0
    1.8385    3.3568   -5.6745 N   0  0  0  0  0
    2.4232    3.6090   -6.9912 C   0  0  0  0  0
    1.6504    4.6620   -7.7830 C   0  0  0  0  0
    1.4742    5.9083   -6.9532 C   0  0  0  0  0
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    1.3270    4.4236   -4.9438 C   0  0  0  0  0
    0.8243    4.2013   -3.7237 C   0  0  0  0  0
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    1.4491    7.1736   -7.5701 C   0  0  0  0  0
    1.3632    9.6032   -7.2665 O   0  0  0  0  0
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    0.7687   11.7983  -10.1344 C   0  0  0  0  0
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    0.5160   12.2369   -7.7750 C   0  0  0  0  0
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   -2.1516    0.0518   -0.6180 H   0  0  0  0  0
   -1.6504    2.5171    1.0759 H   0  0  0  0  0
   -1.8520    2.4631   -0.6799 H   0  0  0  0  0
    0.6062    2.3970    0.6007 H   0  0  0  0  0
   -1.0432   -1.2347    1.0830 H   0  0  0  0  0
   -1.1592    0.0885    2.2654 H   0  0  0  0  0
   -0.0262    0.7145   -1.8891 H   0  0  0  0  0
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    0.3081   14.3077   -7.2158 H   0  0  0  0  0
    0.4439   11.8925   -6.7457 H   0  0  0  0  0
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  1 32  1  0  0  0
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  2 34  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3718668

>  <PubChem CID>
76684568

>  <Formula>
C24H24N2O4

>  <Molecular Weight>
404.466000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=CC=CC=C5

>  <Isomeric SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C24H24N2O4/c27-24-25-23(30-16-20-7-4-12-28-20)14-22-21-9-8-19(13-18(21)10-11-26(22)24)29-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,13-14,20H,4,7,10-12,15-16H2

>  <InChI Key>
DTXHMKXGUACENM-UHFFFAOYSA-N

