
 CHEMBL3715265

 57 60  0  0  0  0  0  0  0  0999 V2000
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    3.1546    3.8098   -2.3014 C   0  0  0  0  0
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   -0.6286    7.0187    8.4061 N   0  0  0  0  0
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    0.2940    8.8522    7.4682 O   0  0  0  0  0
    0.2103    6.9595    6.1753 N   0  0  0  0  0
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    5.1959    4.4770   -2.5005 H   0  0  0  0  0
    4.9920    3.1251   -1.3730 H   0  0  0  0  0
    4.5117    4.7690   -0.9009 H   0  0  0  0  0
    3.2471    3.2390   -3.2342 H   0  0  0  0  0
    2.7029    4.7677   -2.5892 H   0  0  0  0  0
    2.6447    2.0701   -1.1230 H   0  0  0  0  0
    1.5242    4.7941   -0.3106 H   0  0  0  0  0
    2.8757    3.9846    0.4922 H   0  0  0  0  0
    1.3449    2.0573    1.0353 H   0  0  0  0  0
   -0.0178    2.9661    0.3771 H   0  0  0  0  0
    0.8199    5.7738    1.4905 H   0  0  0  0  0
    0.0869    2.8705    5.4335 H   0  0  0  0  0
    0.5130    1.8636    3.2672 H   0  0  0  0  0
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    0.8053    8.7337    5.1870 H   0  0  0  0  0
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    0.6184    3.6868   -2.2950 H   0  0  0  0  0
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  3 35  1  0  0  0
  4  5  1  0  0  0
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  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715265

>  <PubChem CID>
89645726

>  <Formula>
C22H28N2O5

>  <Molecular Weight>
400.475000

>  <IUPAC Name>
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(CCC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4)O

>  <Isomeric SMILES>
CCC(CCC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OC[C@@H]4COCCO4)O

>  <InChI Std. ID>
InChI=1S/C22H28N2O5/c1-2-17(25)5-3-15-4-6-19-16(11-15)7-8-24-20(19)12-21(23-22(24)26)29-14-18-13-27-9-10-28-18/h4,6,11-12,17-18,25H,2-3,5,7-10,13-14H2,1H3/t17?,18-/m0/s1

>  <InChI Key>
ARXUTZULCOVLEU-ZVAWYAOSSA-N

