
 CHEMBL3719143

 61 65  0  0  0  0  0  0  0  0999 V2000
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    3.1607    1.3453    7.6427 C   0  0  0  0  0
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    3.8723    2.8684    9.2925 C   0  0  0  0  0
    4.1518    1.9934   10.1817 N   0  0  0  0  0
    3.9739    0.6747    9.8510 C   0  0  0  0  0
    4.2171   -0.2068   10.6717 O   0  0  0  0  0
    3.5097    0.3660    8.5672 N   0  0  0  0  0
    3.2934   -1.0417    8.2330 C   0  0  0  0  0
    3.5957   -1.3425    6.7679 C   0  0  0  0  0
    3.9807    4.2053    9.4879 O   0  0  0  0  0
    4.4288    4.6844   10.7772 C   0  0  0  0  0
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    6.2045    6.0905   11.9236 C   0  0  0  0  0
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    7.6180    4.3042   12.4847 C   0  0  0  0  0
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    6.8288    4.5030   10.1759 O   0  0  0  0  0
    1.2281   -1.4688   -0.2258 O   0  0  0  0  0
   -2.0982    0.7282   -1.5057 H   0  0  0  0  0
   -1.0246   -0.5604   -2.0887 H   0  0  0  0  0
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    0.0632    1.4894   -2.8645 H   0  0  0  0  0
    1.7829    0.1478   -1.9409 H   0  0  0  0  0
    1.9354    1.5596   -0.8920 H   0  0  0  0  0
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    2.5223    0.2868    1.2576 H   0  0  0  0  0
    1.2519   -1.5238    2.3896 H   0  0  0  0  0
   -0.1165   -0.4535    2.6400 H   0  0  0  0  0
    2.5122   -1.8540    4.3222 H   0  0  0  0  0
    1.5877    2.7797    5.8320 H   0  0  0  0  0
    0.6903    1.9974    3.7153 H   0  0  0  0  0
    3.1699    3.4766    7.2978 H   0  0  0  0  0
    3.9142   -1.6879    8.8639 H   0  0  0  0  0
    2.2456   -1.2697    8.4708 H   0  0  0  0  0
    4.6648   -1.2136    6.5609 H   0  0  0  0  0
    3.3312   -2.3839    6.5530 H   0  0  0  0  0
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    3.6749    5.4060   11.1113 H   0  0  0  0  0
    5.6820    6.1475    9.8353 H   0  0  0  0  0
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    8.0963    3.0198   10.8122 H   0  0  0  0  0
    6.4329    2.8628   11.3770 H   0  0  0  0  0
    0.8465   -1.7674   -1.0694 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
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  2 35  1  0  0  0
  3  4  1  0  0  0
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  3 37  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
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 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3719143

>  <PubChem CID>
89645377

>  <Formula>
C24H30N2O5

>  <Molecular Weight>
426.513000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(C1)(CCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5)O

>  <Isomeric SMILES>
C1CCC(C1)(CCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OC[C@@H]5COCCO5)O

>  <InChI Std. ID>
InChI=1S/C24H30N2O5/c27-23-25-22(31-16-19-15-29-11-12-30-19)14-21-20-4-3-17(13-18(20)6-10-26(21)23)5-9-24(28)7-1-2-8-24/h3-4,13-14,19,28H,1-2,5-12,15-16H2/t19-/m0/s1

>  <InChI Key>
FXENJTMDNMCZIQ-IBGZPJMESA-N

