
 CHEMBL3717695

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.5365    1.5483   -2.0144 C   0  0  0  0  0
    2.7191    2.1914   -1.2689 C   0  0  0  0  0
    3.5999    2.8948   -2.3188 C   0  0  0  0  0
    2.1193    3.2050   -0.2654 C   0  0  0  0  0
    2.1214    4.4219   -0.4221 O   0  0  0  0  0
    1.5317    2.6522    0.8406 N   0  0  0  0  0
    3.3750    1.0913   -0.5970 O   0  0  0  0  0
    4.6694    1.2806   -0.2050 C   0  0  0  0  0
    5.5827    0.2922   -0.5728 C   0  0  0  0  0
    6.9488    0.4604   -0.3065 C   0  0  0  0  0
    7.4047    1.6467    0.2966 C   0  0  0  0  0
    6.4582    2.5614    0.7785 C   0  0  0  0  0
    5.0972    2.3751    0.5380 C   0  0  0  0  0
    8.8642    1.9069    0.3522 C   0  0  0  0  0
    9.3362    3.1535    0.4113 C   0  0  0  0  0
   10.7852    3.2520    0.3273 C   0  0  0  0  0
   11.6345    2.2984    0.2403 N   0  0  0  0  0
   11.1360    1.0168    0.2335 C   0  0  0  0  0
   11.8971    0.0536    0.2139 O   0  0  0  0  0
    9.7451    0.8414    0.2260 N   0  0  0  0  0
    9.1987   -0.5150    0.1577 C   0  0  0  0  0
    7.9515   -0.5843   -0.7286 C   0  0  0  0  0
   11.1111    4.5654    0.3253 O   0  0  0  0  0
   12.4916    4.9074    0.0907 C   0  0  0  0  0
   12.6691    6.3968    0.3975 C   0  0  0  0  0
   13.9527    6.9251   -0.2337 C   0  0  0  0  0
   14.1008    8.3276    0.0164 O   0  0  0  0  0
   13.9129    8.6074    1.3451 C   0  0  0  0  0
   14.4185    9.8197    1.8106 C   0  0  0  0  0
   14.3003   10.1487    3.1620 C   0  0  0  0  0
   13.6663    9.2703    4.0422 C   0  0  0  0  0
   13.1400    8.0667    3.5702 C   0  0  0  0  0
   13.2539    7.7400    2.2200 C   0  0  0  0  0
   12.7138    6.5432    1.8309 O   0  0  0  0  0
    0.8714    1.0152   -1.3257 H   0  0  0  0  0
    1.8922    0.8075   -2.7399 H   0  0  0  0  0
    0.9396    2.2977   -2.5464 H   0  0  0  0  0
    4.0868    2.1674   -2.9777 H   0  0  0  0  0
    4.3924    3.4922   -1.8557 H   0  0  0  0  0
    3.0134    3.5853   -2.9353 H   0  0  0  0  0
    1.7600    1.7006    1.1044 H   0  0  0  0  0
    1.2052    3.2861    1.5579 H   0  0  0  0  0
    5.2309   -0.5899   -1.1027 H   0  0  0  0  0
    6.7595    3.4517    1.3253 H   0  0  0  0  0
    4.4054    3.1220    0.9109 H   0  0  0  0  0
    8.7471    4.0581    0.4428 H   0  0  0  0  0
    9.9484   -1.2183   -0.2208 H   0  0  0  0  0
    8.9617   -0.8176    1.1864 H   0  0  0  0  0
    8.2220   -0.4062   -1.7763 H   0  0  0  0  0
    7.5143   -1.5865   -0.6533 H   0  0  0  0  0
   12.7102    4.6985   -0.9622 H   0  0  0  0  0
   13.1385    4.3061    0.7397 H   0  0  0  0  0
   11.7989    6.9654    0.0418 H   0  0  0  0  0
   13.9268    6.7933   -1.3207 H   0  0  0  0  0
   14.8408    6.4061    0.1486 H   0  0  0  0  0
   14.9209   10.4974    1.1262 H   0  0  0  0  0
   14.7094   11.0862    3.5298 H   0  0  0  0  0
   13.5811    9.5230    5.0960 H   0  0  0  0  0
   12.6408    7.3850    4.2531 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  7  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 34  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717695

>  <PubChem CID>
76684573

>  <Formula>
C25H25N3O6

>  <Molecular Weight>
463.490000

>  <IUPAC Name>
2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-2-methylpropanamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C(=O)N)OC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COC5=CC=CC=C5O4

>  <Isomeric SMILES>
CC(C)(C(=O)N)OC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COC5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C25H25N3O6/c1-25(2,23(26)29)34-16-7-8-18-15(11-16)9-10-28-19(18)12-22(27-24(28)30)32-14-17-13-31-20-5-3-4-6-21(20)33-17/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H2,26,29)

>  <InChI Key>
FJVHPSWCAREAHC-UHFFFAOYSA-N

