
 CHEMBL3715870

 67 70  0  0  0  0  0  0  0  0999 V2000
    7.7579   -3.4547   -2.3350 C   0  0  0  0  0
    7.0887   -2.0901   -2.2977 C   0  0  0  0  0
    8.0317   -0.9914   -2.7898 C   0  0  0  0  0
    7.3544    0.3811   -2.7403 C   0  0  0  0  0
    8.2177    1.5235   -3.3242 C   0  0  0  0  0
    7.3639    2.8119   -3.3967 C   0  0  0  0  0
    8.0869    4.0120   -3.9913 C   0  0  0  0  0
    9.5615    1.7072   -2.5850 C   0  0  0  0  0
    9.3639    2.0175   -1.1677 N   0  0  0  0  0
   10.4785    2.4696   -0.4463 C   0  0  0  0  0
   11.7811    2.0243   -0.6849 C   0  0  0  0  0
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   12.6729    3.4878    1.0534 C   0  0  0  0  0
   11.3540    3.8369    1.3734 C   0  0  0  0  0
   10.2763    3.3232    0.6419 C   0  0  0  0  0
   13.8561    4.1157    1.6958 C   0  0  0  0  0
   13.7703    5.3011    2.3086 C   0  0  0  0  0
   15.0361    5.8216    2.8048 C   0  0  0  0  0
   16.1902    5.2720    2.7426 N   0  0  0  0  0
   16.2649    4.0487    2.1256 C   0  0  0  0  0
   17.3420    3.4583    2.0565 O   0  0  0  0  0
   15.0981    3.4999    1.5774 N   0  0  0  0  0
   15.1759    2.1788    0.9557 C   0  0  0  0  0
   14.2669    2.0520   -0.2638 C   0  0  0  0  0
   14.8084    7.0340    3.3672 O   0  0  0  0  0
   15.9428    7.7689    3.8639 C   0  0  0  0  0
   16.2823    7.3906    5.3062 C   0  0  0  0  0
   15.0795    7.6093    6.2389 C   0  0  0  0  0
   15.4275    7.3134    7.6015 O   0  0  0  0  0
   16.5391    8.1204    8.0137 C   0  0  0  0  0
   17.7367    7.8881    7.0955 C   0  0  0  0  0
   17.3929    8.2032    5.7390 O   0  0  0  0  0
    7.0620   -4.2273   -1.9935 H   0  0  0  0  0
    8.6373   -3.4776   -1.6836 H   0  0  0  0  0
    8.0760   -3.7082   -3.3513 H   0  0  0  0  0
    6.7696   -1.8740   -1.2714 H   0  0  0  0  0
    6.1870   -2.1142   -2.9203 H   0  0  0  0  0
    8.3450   -1.2092   -3.8180 H   0  0  0  0  0
    8.9321   -0.9934   -2.1657 H   0  0  0  0  0
    7.0745    0.6131   -1.7049 H   0  0  0  0  0
    6.4163    0.3254   -3.3078 H   0  0  0  0  0
    8.4657    1.2498   -4.3596 H   0  0  0  0  0
    6.9830    3.0797   -2.4044 H   0  0  0  0  0
    6.4815    2.6104   -4.0174 H   0  0  0  0  0
    8.5245    3.7673   -4.9640 H   0  0  0  0  0
    8.8806    4.3715   -3.3299 H   0  0  0  0  0
    7.3834    4.8387   -4.1349 H   0  0  0  0  0
   10.1390    2.5019   -3.0724 H   0  0  0  0  0
   10.1524    0.7902   -2.6857 H   0  0  0  0  0
    8.5670    2.6301   -1.0133 H   0  0  0  0  0
   11.9717    1.2879   -1.4601 H   0  0  0  0  0
   11.1296    4.5220    2.1858 H   0  0  0  0  0
    9.2696    3.6298    0.9154 H   0  0  0  0  0
   12.8766    5.8966    2.4200 H   0  0  0  0  0
   16.2045    1.9482    0.6569 H   0  0  0  0  0
   14.8953    1.4483    1.7269 H   0  0  0  0  0
   14.6543    2.6613   -1.0897 H   0  0  0  0  0
   14.2564    1.0048   -0.5903 H   0  0  0  0  0
   15.6827    8.8326    3.8101 H   0  0  0  0  0
   16.8134    7.6519    3.2062 H   0  0  0  0  0
   16.5877    6.3380    5.3557 H   0  0  0  0  0
   14.2460    6.9549    5.9646 H   0  0  0  0  0
   14.7265    8.6467    6.1942 H   0  0  0  0  0
   16.2306    9.1723    7.9967 H   0  0  0  0  0
   16.7894    7.8520    9.0444 H   0  0  0  0  0
   18.5731    8.5290    7.3896 H   0  0  0  0  0
   18.0693    6.8447    7.1389 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
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  5  8  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
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  7 45  1  0  0  0
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 31 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715870

>  <PubChem CID>
71616865

>  <Formula>
C25H35N3O4

>  <Molecular Weight>
441.572000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC(CC)CNC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4

>  <Isomeric SMILES>
CCCCC(CC)CNC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OC[C@@H]4COCCO4

>  <InChI Std. ID>
InChI=1S/C25H35N3O4/c1-3-5-6-18(4-2)15-26-20-7-8-22-19(13-20)9-10-28-23(22)14-24(27-25(28)29)32-17-21-16-30-11-12-31-21/h7-8,13-14,18,21,26H,3-6,9-12,15-17H2,1-2H3/t18?,21-/m0/s1

>  <InChI Key>
ALSNCWKOUFIJHW-ZYZRXSCRSA-N

