
 CHEMBL3718828

 59 63  0  0  0  0  0  0  0  0999 V2000
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    2.8283    1.6509    8.4811 C   0  0  0  0  0
    2.8040    1.4887    9.9303 C   0  0  0  0  0
    2.5765    0.4178   10.5951 N   0  0  0  0  0
    2.3242   -0.7229    9.8811 C   0  0  0  0  0
    2.0669   -1.7733   10.4652 O   0  0  0  0  0
    2.3658   -0.6595    8.4819 N   0  0  0  0  0
    2.0499   -1.8758    7.7354 C   0  0  0  0  0
    2.8538   -1.9900    6.4470 C   0  0  0  0  0
    3.0559    2.6828   10.5184 O   0  0  0  0  0
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    3.3963    4.1082   12.4530 C   0  0  0  0  0
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    4.4098    3.5158   14.6044 O   0  0  0  0  0
    5.6550    4.0711   14.1593 C   0  0  0  0  0
    5.7785    3.9587   12.6419 C   0  0  0  0  0
    4.6739    4.5935   11.9839 O   0  0  0  0  0
    1.2256   -2.5077   -1.3124 H   0  0  0  0  0
    0.6147   -2.6505    0.3486 H   0  0  0  0  0
    2.1263   -4.5398   -0.2998 H   0  0  0  0  0
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    1.8702    1.0276    1.5380 H   0  0  0  0  0
    3.5990    0.5687    1.6294 H   0  0  0  0  0
    2.8351   -1.7656    3.7455 H   0  0  0  0  0
    2.2832    2.6357    5.9613 H   0  0  0  0  0
    2.2923    2.4963    3.5348 H   0  0  0  0  0
    3.0441    2.6234    8.0667 H   0  0  0  0  0
    2.2346   -2.7654    8.3474 H   0  0  0  0  0
    0.9729   -1.8487    7.5233 H   0  0  0  0  0
    3.9184   -2.1321    6.6686 H   0  0  0  0  0
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    3.8585    1.9732   12.2970 H   0  0  0  0  0
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    2.6474    4.7793   12.0164 H   0  0  0  0  0
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    5.7049    5.1185   14.4791 H   0  0  0  0  0
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    6.6960    4.4488   12.3021 H   0  0  0  0  0
    5.8297    2.9116   12.3277 H   0  0  0  0  0
  1  6  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
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  5 39  1  0  0  0
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  9 14  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3718828

>  <PubChem CID>
71616755

>  <Formula>
C23H28N2O6

>  <Molecular Weight>
428.485000

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

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCC1OCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
C1COCCC1OCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OC[C@H]5COCCO5

>  <InChI Std. ID>
InChI=1S/C23H28N2O6/c26-23-24-22(31-15-19-14-28-9-10-29-19)12-21-20-2-1-16(11-17(20)3-6-25(21)23)13-30-18-4-7-27-8-5-18/h1-2,11-12,18-19H,3-10,13-15H2/t19-/m1/s1

>  <InChI Key>
CLGGBTXQLRICFB-LJQANCHMSA-N

