
 CHEMBL3715086

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.5113    2.0899   -1.1772 C   0  0  0  0  0
    2.8322    1.8344   -0.6999 O   0  0  0  0  0
    3.4058    0.7320   -1.2416 C   0  0  0  0  0
    2.8862   -0.0394   -2.0320 O   0  0  0  0  0
    4.8173    0.6292   -0.8008 C   0  0  0  0  0
    5.7170   -0.0431   -1.6335 C   0  0  0  0  0
    7.0597   -0.1476   -1.2701 C   0  0  0  0  0
    7.5217    0.4127   -0.0683 C   0  0  0  0  0
    6.6081    1.0601    0.7746 C   0  0  0  0  0
    5.2636    1.1754    0.4084 C   0  0  0  0  0
    8.9666    0.2065    0.3250 C   0  0  0  0  0
    9.4459    1.2455    1.1818 O   0  0  0  0  0
   10.7370    1.1057    1.6201 C   0  0  0  0  0
   11.5760    0.0289    1.3393 C   0  0  0  0  0
   12.8805   -0.0152    1.8550 C   0  0  0  0  0
   13.3896    1.0483    2.6236 C   0  0  0  0  0
   12.5272    2.1157    2.9178 C   0  0  0  0  0
   11.2163    2.1416    2.4204 C   0  0  0  0  0
   14.8052    0.9801    3.0835 C   0  0  0  0  0
   15.4866    2.0764    3.4309 C   0  0  0  0  0
   16.8770    1.8325    3.7955 C   0  0  0  0  0
   17.4897    0.7098    3.8575 N   0  0  0  0  0
   16.7737   -0.4110    3.5260 C   0  0  0  0  0
   17.2937   -1.5222    3.5966 O   0  0  0  0  0
   15.4514   -0.2540    3.0911 N   0  0  0  0  0
   14.7009   -1.4529    2.7240 C   0  0  0  0  0
   13.7607   -1.1990    1.5520 C   0  0  0  0  0
   17.4671    3.0212    4.0568 O   0  0  0  0  0
   18.8594    3.0150    4.4371 C   0  0  0  0  0
   19.0103    2.7971    5.9421 C   0  0  0  0  0
   20.4652    2.7280    6.3808 C   0  0  0  0  0
   20.3952    3.2490    7.7939 C   0  0  0  0  0
   19.3465    4.3316    7.6753 C   0  0  0  0  0
   18.4257    3.9056    6.6635 O   0  0  0  0  0
    1.2046    3.0735   -0.8116 H   0  0  0  0  0
    0.8191    1.3382   -0.7871 H   0  0  0  0  0
    1.4867    2.1095   -2.2719 H   0  0  0  0  0
    5.3763   -0.4823   -2.5692 H   0  0  0  0  0
    7.7441   -0.6755   -1.9317 H   0  0  0  0  0
    6.9381    1.4766    1.7248 H   0  0  0  0  0
    4.5729    1.6825    1.0776 H   0  0  0  0  0
    9.5774    0.1915   -0.5869 H   0  0  0  0  0
    9.0208   -0.7622    0.8372 H   0  0  0  0  0
   11.2462   -0.8030    0.7257 H   0  0  0  0  0
   12.8482    2.9462    3.5412 H   0  0  0  0  0
   10.5689    2.9830    2.6581 H   0  0  0  0  0
   15.1114    3.0886    3.4320 H   0  0  0  0  0
   15.3792   -2.2723    2.4620 H   0  0  0  0  0
   14.1411   -1.7681    3.6145 H   0  0  0  0  0
   14.3292   -0.9871    0.6385 H   0  0  0  0  0
   13.1567   -2.0966    1.3762 H   0  0  0  0  0
   19.2474    4.0012    4.1597 H   0  0  0  0  0
   19.4173    2.2695    3.8586 H   0  0  0  0  0
   18.4673    1.9008    6.2635 H   0  0  0  0  0
   21.0901    3.3955    5.7748 H   0  0  0  0  0
   20.8809    1.7189    6.3109 H   0  0  0  0  0
   20.0436    2.4573    8.4656 H   0  0  0  0  0
   21.3505    3.6222    8.1722 H   0  0  0  0  0
   18.8113    4.5058    8.6127 H   0  0  0  0  0
   19.7884    5.2775    7.3442 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
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 18 46  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 25 26  1  0  0  0
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 26 48  1  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
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 28 29  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 34  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715086

>  <PubChem CID>
76684764

>  <Formula>
C26H26N2O6

>  <Molecular Weight>
462.502000

>  <IUPAC Name>
methyl 4-[[4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxymethyl]benzoate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <Isomeric SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <InChI Std. ID>
InChI=1S/C26H26N2O6/c1-31-25(29)18-6-4-17(5-7-18)15-33-20-8-9-22-19(13-20)10-11-28-23(22)14-24(27-26(28)30)34-16-21-3-2-12-32-21/h4-9,13-14,21H,2-3,10-12,15-16H2,1H3

>  <InChI Key>
HNJNMWYFPRLYNK-UHFFFAOYSA-N

