
 CHEMBL3716270

 55 59  0  0  0  0  0  0  0  0999 V2000
   -0.4662    1.5811    1.8598 C   0  0  0  0  0
    0.5229    2.3832    1.0517 C   0  0  0  0  0
    1.0125    1.3687    0.0234 C   0  0  0  0  0
    0.9017    0.0760    0.6479 O   0  0  0  0  0
    0.1805    0.2144    1.8796 C   0  0  0  0  0
    0.1972    1.3677   -1.2748 C   0  0  0  0  0
    0.2798    2.6622   -1.8979 O   0  0  0  0  0
    0.8809    2.7843   -3.1040 C   0  0  0  0  0
    1.3579    1.8093   -3.7823 N   0  0  0  0  0
    1.9285    2.1092   -4.9951 C   0  0  0  0  0
    2.4187    1.2203   -5.6880 O   0  0  0  0  0
    1.9361    3.4465   -5.4212 N   0  0  0  0  0
    2.5886    3.7676   -6.6912 C   0  0  0  0  0
    1.9039    4.9139   -7.4340 C   0  0  0  0  0
    1.7008    6.0928   -6.5187 C   0  0  0  0  0
    1.4998    5.8740   -5.1447 C   0  0  0  0  0
    1.4439    4.4798   -4.6330 C   0  0  0  0  0
    0.8763    4.1958   -3.4569 C   0  0  0  0  0
    1.3471    6.9931   -4.3117 C   0  0  0  0  0
    1.3282    8.2902   -4.8335 C   0  0  0  0  0
    1.4701    8.4960   -6.2020 C   0  0  0  0  0
    1.6556    7.3954   -7.0404 C   0  0  0  0  0
    1.4188    9.7059   -6.8351 O   0  0  0  0  0
    1.5707   10.8648   -6.0141 C   0  0  0  0  0
    1.4569   12.1288   -6.8390 C   0  0  0  0  0
    1.6832   12.1391   -8.2221 C   0  0  0  0  0
    1.5721   13.3228   -8.9537 C   0  0  0  0  0
    1.2470   14.5160   -8.3093 C   0  0  0  0  0
    1.0383   14.5287   -6.9282 C   0  0  0  0  0
    1.1487   13.3398   -6.1967 C   0  0  0  0  0
    0.7102   15.7529   -6.2599 C   0  0  0  0  0
    0.4441   16.7395   -5.7084 N   0  0  0  0  0
   -0.6431    1.9823    2.8613 H   0  0  0  0  0
   -1.4280    1.5358    1.3359 H   0  0  0  0  0
    1.3580    2.6785    1.6994 H   0  0  0  0  0
    0.0963    3.2945    0.6241 H   0  0  0  0  0
    2.0648    1.5605   -0.2153 H   0  0  0  0  0
   -0.5499   -0.5943    1.9704 H   0  0  0  0  0
    0.9009    0.1288    2.7000 H   0  0  0  0  0
   -0.8605    1.1732   -1.0646 H   0  0  0  0  0
    0.5304    0.5542   -1.9283 H   0  0  0  0  0
    2.6171    2.8885   -7.3446 H   0  0  0  0  0
    3.6295    4.0259   -6.4560 H   0  0  0  0  0
    0.9251    4.5921   -7.8090 H   0  0  0  0  0
    2.5205    5.1976   -8.2950 H   0  0  0  0  0
    0.4209    4.9018   -2.7802 H   0  0  0  0  0
    1.2305    6.8862   -3.2366 H   0  0  0  0  0
    1.1750    9.1074   -4.1372 H   0  0  0  0  0
    1.7681    7.5589   -8.1103 H   0  0  0  0  0
    2.5563   10.8498   -5.5324 H   0  0  0  0  0
    0.7760   10.8924   -5.2594 H   0  0  0  0  0
    1.9387   11.2186   -8.7450 H   0  0  0  0  0
    1.7371   13.3113  -10.0285 H   0  0  0  0  0
    1.1595   15.4316   -8.8907 H   0  0  0  0  0
    0.9862   13.3551   -5.1195 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  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 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  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 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 55  1  0  0  0
 31 32  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716270

>  <PubChem CID>
76684760

>  <Formula>
C25H23N3O4

>  <Molecular Weight>
429.476000

>  <IUPAC Name>
3-[[4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxymethyl]benzonitrile

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=CC=CC(=C5)C#N

>  <Isomeric SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=CC=CC(=C5)C#N

>  <InChI Std. ID>
InChI=1S/C25H23N3O4/c26-14-17-3-1-4-18(11-17)15-31-20-6-7-22-19(12-20)8-9-28-23(22)13-24(27-25(28)29)32-16-21-5-2-10-30-21/h1,3-4,6-7,11-13,21H,2,5,8-10,15-16H2

>  <InChI Key>
DUXOFHMFDDPNNW-UHFFFAOYSA-N

