
 CHEMBL3715907

 54 58  0  0  0  0  0  0  0  0999 V2000
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    6.0810   -1.7911    5.3219 C   0  0  0  0  0
    6.8822   -2.1945    6.4696 C   0  0  0  0  0
    7.2819   -3.3727    6.7743 N   0  0  0  0  0
    6.9133   -4.3943    5.9371 C   0  0  0  0  0
    7.3020   -5.5403    6.1514 O   0  0  0  0  0
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    0.4686   -2.1093    0.8431 H   0  0  0  0  0
    1.1057   -0.4893    0.5992 H   0  0  0  0  0
    2.8984   -1.4131   -0.9116 H   0  0  0  0  0
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  1  3  1  0  0  0
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  1 30  1  0  0  0
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  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
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  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715907

>  <PubChem CID>
89645718

>  <Formula>
C22H26N2O4

>  <Molecular Weight>
382.460000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
C1CC1CCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OC[C@H]5COCCO5

>  <InChI Std. ID>
InChI=1S/C22H26N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-4,7-10,13-14H2/t18-/m1/s1

>  <InChI Key>
CGLMQSKTQZSXCH-GOSISDBHSA-N

