
 CHEMBL3716889

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.4735    0.0054   -3.7833 C   0  0  0  0  0
    1.2411    1.2612   -2.9521 C   0  0  0  0  0
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    7.8039   -8.4208    1.9621 C   0  0  0  0  0
    7.3237   -9.5856    2.1797 N   0  0  0  0  0
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    5.4561  -10.8586    2.1165 O   0  0  0  0  0
    5.2758   -8.7159    1.3185 N   0  0  0  0  0
    3.8714   -8.9306    0.9671 C   0  0  0  0  0
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    9.0996   -8.0848    2.1629 O   0  0  0  0  0
    9.9706   -9.1018    2.6897 C   0  0  0  0  0
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   11.3972   -7.6707    5.0248 O   0  0  0  0  0
   12.4079   -8.6251    5.3760 C   0  0  0  0  0
   12.2891   -9.8765    4.5084 C   0  0  0  0  0
   12.3612   -9.5525    3.1126 O   0  0  0  0  0
    0.5075   -0.4149   -4.0879 H   0  0  0  0  0
    2.0194    0.2574   -4.6992 H   0  0  0  0  0
    0.5991    1.9640   -3.4927 H   0  0  0  0  0
    2.2065    1.7543   -2.7825 H   0  0  0  0  0
    0.5225    1.7967   -0.9921 H   0  0  0  0  0
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    2.0932   -2.2141    0.2837 H   0  0  0  0  0
    3.4959   -1.6944   -0.6740 H   0  0  0  0  0
    2.2107   -5.9856   -1.3885 H   0  0  0  0  0
    6.1113   -4.6805    1.3733 H   0  0  0  0  0
    4.7739   -2.9815    0.3257 H   0  0  0  0  0
    7.6514   -6.3193    1.3418 H   0  0  0  0  0
    3.6714   -9.9971    0.8164 H   0  0  0  0  0
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   13.1073  -10.5676    4.7330 H   0  0  0  0  0
   11.3486  -10.4015    4.7031 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
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  2 35  1  0  0  0
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  4  5  1  0  0  0
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  5 38  1  0  0  0
  6 39  1  0  0  0
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  7  8  1  0  0  0
  7 41  1  0  0  0
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  8  9  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3716889

>  <PubChem CID>
89645669

>  <Formula>
C23H28N2O6

>  <Molecular Weight>
428.485000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCOC(C1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
C1CCOC(C1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OC[C@@H]5COCCO5

>  <InChI Std. ID>
InChI=1S/C23H28N2O6/c26-23-24-22(31-15-19-13-27-9-10-29-19)12-21-20-5-4-17(11-16(20)6-7-25(21)23)30-14-18-3-1-2-8-28-18/h4-5,11-12,18-19H,1-3,6-10,13-15H2/t18?,19-/m0/s1

>  <InChI Key>
FKTFVDHBAYCXFO-GGYWPGCISA-N

