
 CHEMBL3717536

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.8074   -2.9655    0.4033 C   0  0  0  0  0
    3.3099   -1.6599    0.0512 N   0  0  0  0  0
    4.5792   -1.1917    0.2328 C   0  0  0  0  0
    4.5897    0.1027   -0.2468 C   0  0  0  0  0
    3.2620    0.3091   -0.6903 C   0  0  0  0  0
    2.4835   -0.7619   -0.5128 N   0  0  0  0  0
    5.7377    0.9928   -0.2302 C   0  0  0  0  0
    7.0432    0.4964   -0.3130 C   0  0  0  0  0
    8.1490    1.3632   -0.2707 C   0  0  0  0  0
    7.9694    2.7569   -0.1837 C   0  0  0  0  0
    6.6564    3.2439   -0.0960 C   0  0  0  0  0
    5.5567    2.3749   -0.1227 C   0  0  0  0  0
    9.1702    3.6398   -0.1551 C   0  0  0  0  0
    9.0937    4.9455   -0.4374 C   0  0  0  0  0
   10.3623    5.6592   -0.3534 C   0  0  0  0  0
   11.5101    5.1867   -0.0424 N   0  0  0  0  0
   11.5792    3.8479    0.2463 C   0  0  0  0  0
   12.6456    3.3402    0.5865 O   0  0  0  0  0
   10.4097    3.0805    0.1430 N   0  0  0  0  0
   10.4932    1.6601    0.4807 C   0  0  0  0  0
    9.5457    0.8069   -0.3550 C   0  0  0  0  0
   10.1455    6.9618   -0.6574 O   0  0  0  0  0
   11.2910    7.8318   -0.6152 C   0  0  0  0  0
   10.8526    9.2408   -1.0021 C   0  0  0  0  0
    9.8243    9.8440   -0.0577 C   0  0  0  0  0
   10.0142   11.3177   -0.3162 C   0  0  0  0  0
   11.5144   11.4182   -0.5019 C   0  0  0  0  0
   11.9657   10.1509   -1.0053 O   0  0  0  0  0
    3.6058   -3.5493    0.8681 H   0  0  0  0  0
    2.4656   -3.4604   -0.5090 H   0  0  0  0  0
    1.9805   -2.8392    1.1065 H   0  0  0  0  0
    5.3438   -1.8026    0.6913 H   0  0  0  0  0
    2.8304    1.1942   -1.1392 H   0  0  0  0  0
    7.2136   -0.5735   -0.4133 H   0  0  0  0  0
    6.4531    4.3060    0.0118 H   0  0  0  0  0
    4.5581    2.7987   -0.0390 H   0  0  0  0  0
    8.2030    5.4870   -0.7155 H   0  0  0  0  0
   11.5155    1.2904    0.3441 H   0  0  0  0  0
   10.2582    1.5716    1.5495 H   0  0  0  0  0
    9.8576    0.8043   -1.4065 H   0  0  0  0  0
    9.5765   -0.2260    0.0099 H   0  0  0  0  0
   12.0553    7.4797   -1.3185 H   0  0  0  0  0
   11.7259    7.8328    0.3919 H   0  0  0  0  0
   10.4388    9.2252   -2.0188 H   0  0  0  0  0
   10.0714    9.6187    0.9868 H   0  0  0  0  0
    8.8061    9.4975   -0.2546 H   0  0  0  0  0
    9.5031   11.6006   -1.2442 H   0  0  0  0  0
    9.6397   11.9579    0.4867 H   0  0  0  0  0
   11.7957   12.2117   -1.2001 H   0  0  0  0  0
   12.0211   11.5969    0.4522 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 13 19  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717536

>  <PubChem CID>
76684676

>  <Formula>
C21H22N4O3

>  <Molecular Weight>
378.432000

>  <IUPAC Name>
9-(1-methylpyrazol-4-yl)-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>
CN1C=C(C=N1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <Isomeric SMILES>
CN1C=C(C=N1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <InChI Std. ID>
InChI=1S/C21H22N4O3/c1-24-12-16(11-22-24)14-4-5-18-15(9-14)6-7-25-19(18)10-20(23-21(25)26)28-13-17-3-2-8-27-17/h4-5,9-12,17H,2-3,6-8,13H2,1H3

>  <InChI Key>
HIUZQEMEHMKQTE-UHFFFAOYSA-N

