
 CHEMBL3717000

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.5648   -1.9320    1.5461 C   0  0  0  0  0
    4.8124   -1.5477    0.9811 O   0  0  0  0  0
    5.0875   -0.2092    0.9442 C   0  0  0  0  0
    6.2734    0.1278    0.2909 C   0  0  0  0  0
    6.6735    1.4677    0.1706 C   0  0  0  0  0
    5.8593    2.5018    0.6686 C   0  0  0  0  0
    4.6912    2.1449    1.3603 C   0  0  0  0  0
    4.3078    0.8034    1.4960 C   0  0  0  0  0
    6.2693    3.9146    0.4359 C   0  0  0  0  0
    5.3856    4.9167    0.4810 C   0  0  0  0  0
    5.9375    6.2245    0.1487 C   0  0  0  0  0
    7.1537    6.5198   -0.1188 N   0  0  0  0  0
    8.0621    5.4895   -0.1141 C   0  0  0  0  0
    9.2538    5.7131   -0.3127 O   0  0  0  0  0
    7.5920    4.1857    0.0993 N   0  0  0  0  0
    8.5554    3.0850    0.0655 C   0  0  0  0  0
    7.9571    1.8153   -0.5361 C   0  0  0  0  0
    4.9239    7.1213    0.1398 O   0  0  0  0  0
    5.2158    8.4748   -0.2662 C   0  0  0  0  0
    5.6845    9.3162    0.9189 C   0  0  0  0  0
    6.0556   10.7347    0.5175 C   0  0  0  0  0
    5.8356   11.4880    1.8047 C   0  0  0  0  0
    4.6065   10.8053    2.3646 C   0  0  0  0  0
    4.6241    9.4513    1.8915 O   0  0  0  0  0
    3.4685   -3.0166    1.4381 H   0  0  0  0  0
    2.7268   -1.4697    1.0133 H   0  0  0  0  0
    3.5309   -1.6983    2.6151 H   0  0  0  0  0
    6.8884   -0.6658   -0.1286 H   0  0  0  0  0
    4.0520    2.8998    1.8112 H   0  0  0  0  0
    3.3912    0.5890    2.0357 H   0  0  0  0  0
    4.3307    4.8299    0.6915 H   0  0  0  0  0
    9.4439    3.3668   -0.5100 H   0  0  0  0  0
    8.8815    2.9114    1.0994 H   0  0  0  0  0
    7.7409    1.9624   -1.6012 H   0  0  0  0  0
    8.6826    0.9988   -0.4459 H   0  0  0  0  0
    4.2754    8.8746   -0.6616 H   0  0  0  0  0
    5.9446    8.4835   -1.0849 H   0  0  0  0  0
    6.5187    8.8293    1.4372 H   0  0  0  0  0
    5.3712   11.1162   -0.2505 H   0  0  0  0  0
    7.0768   10.8154    0.1353 H   0  0  0  0  0
    6.6884   11.3348    2.4761 H   0  0  0  0  0
    5.6983   12.5637    1.6667 H   0  0  0  0  0
    4.5843   10.8135    3.4580 H   0  0  0  0  0
    3.6888   11.2741    1.9940 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
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 16 33  1  0  0  0
 17 34  1  0  0  0
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 18 19  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717000

>  <PubChem CID>
76684484

>  <Formula>
C18H20N2O4

>  <Molecular Weight>
328.368000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4CCCO4

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4CCCO4

>  <InChI Std. ID>
InChI=1S/C18H20N2O4/c1-22-13-4-5-15-12(9-13)6-7-20-16(15)10-17(19-18(20)21)24-11-14-3-2-8-23-14/h4-5,9-10,14H,2-3,6-8,11H2,1H3

>  <InChI Key>
CRBBMTVUBHEEAI-UHFFFAOYSA-N

