
 CHEMBL3714897

 61 66  0  0  0  0  0  0  0  0999 V2000
   -2.2614   -0.2456   -0.0301 C   0  0  0  0  0
   -1.7800   -0.4412   -1.4465 C   0  0  0  0  0
   -1.4679    0.9791   -1.8988 C   0  0  0  0  0
   -2.3314    1.8450   -1.1253 O   0  0  0  0  0
   -3.0100    1.0628   -0.1348 C   0  0  0  0  0
   -0.0063    1.3723   -1.6416 C   0  0  0  0  0
    0.2527    2.7066   -2.1324 O   0  0  0  0  0
    0.6082    2.8543   -3.4295 C   0  0  0  0  0
    0.7983    1.8726   -4.2299 N   0  0  0  0  0
    1.1815    2.1762   -5.5109 C   0  0  0  0  0
    1.4187    1.2763   -6.3145 O   0  0  0  0  0
    1.2962    3.5251   -5.8761 N   0  0  0  0  0
    1.7479    3.8382   -7.2305 C   0  0  0  0  0
    1.0467    5.0654   -7.8023 C   0  0  0  0  0
    1.1593    6.2226   -6.8444 C   0  0  0  0  0
    1.2059    5.9718   -5.4579 C   0  0  0  0  0
    1.0908    4.5653   -4.9748 C   0  0  0  0  0
    0.7307    4.2786   -3.7181 C   0  0  0  0  0
    1.3497    7.0713   -4.5969 C   0  0  0  0  0
    1.3645    8.3800   -5.0952 C   0  0  0  0  0
    1.2281    8.6180   -6.4599 C   0  0  0  0  0
    1.1593    7.5388   -7.3381 C   0  0  0  0  0
    1.1946    9.9331   -6.8381 O   0  0  0  0  0
    0.3809   10.2024   -7.9849 C   0  0  0  0  0
   -0.1326   11.6223   -7.9160 C   0  0  0  0  0
    0.6221   12.6770   -8.4141 C   0  0  0  0  0
    0.0966   13.9617   -8.3430 C   0  0  0  0  0
   -1.1565   14.1614   -7.7677 C   0  0  0  0  0
   -1.8597   13.0658   -7.2712 C   0  0  0  0  0
   -1.3525   11.8100   -7.3469 N   0  0  0  0  0
   -3.1685   13.1715   -6.6209 C   0  0  0  0  0
   -3.5844   12.2869   -5.6377 C   0  0  0  0  0
   -4.7746   12.3460   -4.9947 N   0  0  0  0  0
   -5.5871   13.3401   -5.3735 C   0  0  0  0  0
   -5.3194   14.2561   -6.3148 N   0  0  0  0  0
   -4.1130   14.1403   -6.9169 C   0  0  0  0  0
   -2.8846   -1.0641    0.3395 H   0  0  0  0  0
   -1.4044   -0.1362    0.6447 H   0  0  0  0  0
   -2.6013   -0.8451   -2.0519 H   0  0  0  0  0
   -0.9352   -1.1304   -1.5288 H   0  0  0  0  0
   -1.7166    1.1218   -2.9554 H   0  0  0  0  0
   -3.0386    1.6094    0.8119 H   0  0  0  0  0
   -4.0380    0.9054   -0.4786 H   0  0  0  0  0
    0.6916    0.6533   -2.0857 H   0  0  0  0  0
    0.1981    1.4055   -0.5663 H   0  0  0  0  0
    1.5843    2.9899   -7.9038 H   0  0  0  0  0
    2.8325    4.0002   -7.1755 H   0  0  0  0  0
   -0.0163    4.8542   -7.9701 H   0  0  0  0  0
    1.4999    5.3181   -8.7678 H   0  0  0  0  0
    0.4979    4.9914   -2.9418 H   0  0  0  0  0
    1.4412    6.9412   -3.5221 H   0  0  0  0  0
    1.4511    9.2180   -4.4074 H   0  0  0  0  0
    1.1059    7.6983   -8.4108 H   0  0  0  0  0
   -0.4902    9.5354   -8.0308 H   0  0  0  0  0
    0.9761   10.0650   -8.8956 H   0  0  0  0  0
    1.6008   12.5070   -8.8506 H   0  0  0  0  0
    0.6633   14.8070   -8.7253 H   0  0  0  0  0
   -1.5506   15.1698   -7.6931 H   0  0  0  0  0
   -2.9410   11.4703   -5.3148 H   0  0  0  0  0
   -6.5474   13.4095   -4.8745 H   0  0  0  0  0
   -3.9398   14.8844   -7.6895 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 36  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3714897

>  <PubChem CID>
76684668

>  <Formula>
C27H25N5O4

>  <Molecular Weight>
483.528000

>  <IUPAC Name>
2-(oxolan-2-ylmethoxy)-9-[(6-pyrimidin-5-ylpyridin-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=CC=CC(=N5)C6=CN=CN=C6

>  <Isomeric SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=CC=CC(=N5)C6=CN=CN=C6

>  <InChI Std. ID>
InChI=1S/C27H25N5O4/c33-27-31-26(36-16-22-4-2-10-34-22)12-25-23-7-6-21(11-18(23)8-9-32(25)27)35-15-20-3-1-5-24(30-20)19-13-28-17-29-14-19/h1,3,5-7,11-14,17,22H,2,4,8-10,15-16H2

>  <InChI Key>
DCSIDQKAMACXGI-UHFFFAOYSA-N

