
 CHEMBL3715990

 65 70  0  0  0  0  0  0  0  0999 V2000
   12.9182   -1.5506   -4.0607 C   0  0  0  0  0
   11.4617   -1.7188   -4.4555 C   0  0  0  0  0
   10.6512   -0.8780   -3.6254 O   0  0  0  0  0
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    9.6289   -0.4099   -1.6159 C   0  0  0  0  0
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    8.7148    0.8255    0.0245 C   0  0  0  0  0
    8.9465    1.6183   -1.0793 C   0  0  0  0  0
    9.4904    0.8715   -2.0823 O   0  0  0  0  0
    8.7665    3.0635   -1.3633 C   0  0  0  0  0
    9.0186    3.8055   -0.1634 O   0  0  0  0  0
   10.2820    4.3104   -0.0236 C   0  0  0  0  0
   11.4476    3.6828   -0.4606 C   0  0  0  0  0
   12.6969    4.2939   -0.2661 C   0  0  0  0  0
   12.7843    5.5673    0.3248 C   0  0  0  0  0
   11.6098    6.1469    0.8271 C   0  0  0  0  0
   10.3716    5.5191    0.6603 C   0  0  0  0  0
   14.1077    6.2405    0.3825 C   0  0  0  0  0
   14.2063    7.5695    0.4860 C   0  0  0  0  0
   15.5725    8.0754    0.4849 C   0  0  0  0  0
   16.6599    7.4075    0.3820 N   0  0  0  0  0
   16.5448    6.0422    0.2666 C   0  0  0  0  0
   17.5508    5.3417    0.1889 O   0  0  0  0  0
   15.2614    5.4785    0.2417 N   0  0  0  0  0
   15.1372    4.0224    0.1441 C   0  0  0  0  0
   13.9555    3.6052   -0.7289 C   0  0  0  0  0
   15.5229    9.4192    0.6278 O   0  0  0  0  0
   16.7640   10.1470    0.7214 C   0  0  0  0  0
   17.2407   10.6053   -0.6589 C   0  0  0  0  0
   18.5789   11.3291   -0.5261 C   0  0  0  0  0
   19.0718   11.7480   -1.8020 O   0  0  0  0  0
   18.0899   12.3565   -2.5392 C   0  0  0  0  0
   18.5063   13.1177   -3.6308 C   0  0  0  0  0
   17.5633   13.7809   -4.4176 C   0  0  0  0  0
   16.2049   13.6763   -4.1154 C   0  0  0  0  0
   15.7872   12.9059   -3.0284 C   0  0  0  0  0
   16.7288   12.2382   -2.2464 C   0  0  0  0  0
   16.2467   11.5006   -1.1972 O   0  0  0  0  0
   13.5709   -2.1373   -4.7130 H   0  0  0  0  0
   13.0810   -1.8673   -3.0245 H   0  0  0  0  0
   13.2110   -0.4979   -4.1189 H   0  0  0  0  0
   11.1485   -2.7673   -4.4022 H   0  0  0  0  0
   11.3185   -1.3901   -5.4893 H   0  0  0  0  0
    9.1458   -1.3604    0.3031 H   0  0  0  0  0
    8.3097    1.1606    0.9704 H   0  0  0  0  0
    7.7217    3.2444   -1.6419 H   0  0  0  0  0
    9.3828    3.4108   -2.2018 H   0  0  0  0  0
   11.4129    2.7091   -0.9415 H   0  0  0  0  0
   11.6277    7.0982    1.3551 H   0  0  0  0  0
    9.4711    5.9912    1.0454 H   0  0  0  0  0
   13.3850    8.2677    0.5436 H   0  0  0  0  0
   16.0537    3.5784   -0.2570 H   0  0  0  0  0
   15.0169    3.6442    1.1674 H   0  0  0  0  0
   14.1387    3.8785   -1.7758 H   0  0  0  0  0
   13.8406    2.5160   -0.6768 H   0  0  0  0  0
   17.5257    9.5526    1.2401 H   0  0  0  0  0
   16.5484   11.0179    1.3516 H   0  0  0  0  0
   17.3153    9.7516   -1.3441 H   0  0  0  0  0
   19.3327   10.6668   -0.0869 H   0  0  0  0  0
   18.4955   12.2150    0.1170 H   0  0  0  0  0
   19.5652   13.2036   -3.8595 H   0  0  0  0  0
   17.8886   14.3808   -5.2629 H   0  0  0  0  0
   15.4704   14.1931   -4.7279 H   0  0  0  0  0
   14.7300   12.8192   -2.7965 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715990

>  <PubChem CID>
76685016

>  <Formula>
C29H26N2O8

>  <Molecular Weight>
530.533000

>  <IUPAC Name>
ethyl 5-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxymethyl]furan-2-carboxylate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)C1=CC=C(O1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=CC=CC=C6O5

>  <Isomeric SMILES>
CCOC(=O)C1=CC=C(O1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=CC=CC=C6O5

>  <InChI Std. ID>
InChI=1S/C29H26N2O8/c1-2-34-28(32)26-10-8-20(38-26)15-35-19-7-9-22-18(13-19)11-12-31-23(22)14-27(30-29(31)33)37-17-21-16-36-24-5-3-4-6-25(24)39-21/h3-10,13-14,21H,2,11-12,15-17H2,1H3

>  <InChI Key>
FGVFDYGYBJHJMN-UHFFFAOYSA-N

