
 CHEMBL3715817

 55 59  0  0  0  0  0  0  0  0999 V2000
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    5.3130   -0.3784    1.0722 C   0  0  0  0  0
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   11.7199    0.0896   -0.2679 N   0  0  0  0  0
   11.3978   -1.1543    0.2170 C   0  0  0  0  0
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   13.5228    4.7134   -1.5480 O   0  0  0  0  0
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    0.3655   -2.1534   -0.7482 H   0  0  0  0  0
    1.1867   -3.0270    1.3168 H   0  0  0  0  0
    1.1623   -1.4276    2.1011 H   0  0  0  0  0
    3.5533   -3.2288    1.7977 H   0  0  0  0  0
    3.4115   -1.6769    2.6538 H   0  0  0  0  0
    5.7722   -3.7422    1.1381 H   0  0  0  0  0
    6.7961    1.0836    0.6262 H   0  0  0  0  0
    4.5460    0.3784    1.2280 H   0  0  0  0  0
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   12.6589    2.5936    0.0470 H   0  0  0  0  0
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   10.3376    4.5708   -0.3592 H   0  0  0  0  0
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   15.0684    5.5072   -0.4547 H   0  0  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
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  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 12  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715817

>  <PubChem CID>
89645519

>  <Formula>
C22H26N2O5

>  <Molecular Weight>
398.459000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1COCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
C1CC1COCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OC[C@@H]5COCCO5

>  <InChI Std. ID>
InChI=1S/C22H26N2O5/c25-22-23-21(29-14-18-13-26-7-8-28-18)10-20-19-4-3-16(12-27-11-15-1-2-15)9-17(19)5-6-24(20)22/h3-4,9-10,15,18H,1-2,5-8,11-14H2/t18-/m0/s1

>  <InChI Key>
ABVVTAOXKDJPMY-SFHVURJKSA-N

