
 CHEMBL3715120

 56 61  0  0  0  0  0  0  0  0999 V2000
   -0.3416   -0.3987    0.8699 C   0  0  0  0  0
   -1.4244    0.3658    0.1525 C   0  0  0  0  0
   -0.6982    1.6212   -0.3006 C   0  0  0  0  0
    0.3233    1.8677    0.6915 O   0  0  0  0  0
    0.4399    0.7132    1.5343 C   0  0  0  0  0
   -0.0340    1.4684   -1.6757 C   0  0  0  0  0
    0.3850    2.7796   -2.1008 O   0  0  0  0  0
    1.0715    2.8720   -3.2619 C   0  0  0  0  0
    1.4560    1.8698   -3.9585 N   0  0  0  0  0
    2.1113    2.1461   -5.1349 C   0  0  0  0  0
    2.5745    1.2366   -5.8166 O   0  0  0  0  0
    2.2126    3.4848   -5.5462 N   0  0  0  0  0
    2.8786    3.7836   -6.8146 C   0  0  0  0  0
    2.2196    4.9493   -7.5549 C   0  0  0  0  0
    2.0544    6.1387   -6.6432 C   0  0  0  0  0
    1.9031    5.9309   -5.2606 C   0  0  0  0  0
    1.7994    4.5410   -4.7442 C   0  0  0  0  0
    1.2334    4.2865   -3.5616 C   0  0  0  0  0
    1.8015    7.0563   -4.4293 C   0  0  0  0  0
    1.7455    8.3475   -4.9608 C   0  0  0  0  0
    1.7963    8.5448   -6.3386 C   0  0  0  0  0
    1.9780    7.4389   -7.1738 C   0  0  0  0  0
    1.6675    9.7511   -6.9757 O   0  0  0  0  0
    1.4764   10.8902   -6.1355 C   0  0  0  0  0
    1.3752   12.0798   -7.0073 C   0  0  0  0  0
    2.3465   12.9247   -7.3017 N   0  0  0  0  0
    1.7762   13.9236   -8.0490 N   0  0  0  0  0
    0.4780   13.7164   -8.2075 N   0  0  0  0  0
    0.2220   12.5574   -7.5782 N   0  0  0  0  0
   -1.1024   11.9795   -7.4967 C   0  0  0  0  0
   -2.3276   12.8626   -7.2997 C   0  0  0  0  0
   -2.1237   12.1805   -8.6068 C   0  0  0  0  0
   -0.7231   -1.1349    1.5821 H   0  0  0  0  0
    0.2904   -0.9217    0.1432 H   0  0  0  0  0
   -2.2086    0.6382    0.8701 H   0  0  0  0  0
   -1.8941   -0.1938   -0.6607 H   0  0  0  0  0
   -1.3698    2.4871   -0.3084 H   0  0  0  0  0
    1.4952    0.4613    1.6705 H   0  0  0  0  0
    0.0131    0.9697    2.5096 H   0  0  0  0  0
   -0.7558    1.0869   -2.4061 H   0  0  0  0  0
    0.8400    0.8101   -1.6192 H   0  0  0  0  0
    2.8811    2.9034   -7.4660 H   0  0  0  0  0
    3.9265    4.0128   -6.5797 H   0  0  0  0  0
    1.2294    4.6504   -7.9187 H   0  0  0  0  0
    2.8362    5.2128   -8.4226 H   0  0  0  0  0
    0.8342    5.0130   -2.8713 H   0  0  0  0  0
    1.7465    6.9547   -3.3485 H   0  0  0  0  0
    1.6430    9.1683   -4.2587 H   0  0  0  0  0
    2.0474    7.5917   -8.2492 H   0  0  0  0  0
    2.3406   11.0155   -5.4716 H   0  0  0  0  0
    0.5706   10.7796   -5.5285 H   0  0  0  0  0
   -1.1307   11.0159   -6.9989 H   0  0  0  0  0
   -2.1964   13.9399   -7.2661 H   0  0  0  0  0
   -3.1197   12.5002   -6.6537 H   0  0  0  0  0
   -2.7755   11.3505   -8.8556 H   0  0  0  0  0
   -1.8549   12.7943   -9.4607 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 29  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715120

>  <PubChem CID>
76684669

>  <Formula>
C22H24N6O4

>  <Molecular Weight>
436.472000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=NN=NN5C6CC6

>  <Isomeric SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=NN=NN5C6CC6

>  <InChI Std. ID>
InChI=1S/C22H24N6O4/c29-22-23-21(32-12-17-2-1-9-30-17)11-19-18-6-5-16(10-14(18)7-8-27(19)22)31-13-20-24-25-26-28(20)15-3-4-15/h5-6,10-11,15,17H,1-4,7-9,12-13H2

>  <InChI Key>
HIRKBVDBBRQDGY-UHFFFAOYSA-N

