
 CHEMBL57480

 49 52  0  0  0  0  0  0  0  0999 V2000
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    1.1292   -1.3890    3.0893 C   0  0  0  0  0
    2.1059   -2.3419    3.3882 C   0  0  0  0  0
    1.6819   -3.5326    3.9710 C   0  0  0  0  0
    0.3945   -3.8144    4.2728 N   0  0  0  0  0
   -0.5186   -2.8659    3.9758 C   0  0  0  0  0
    3.5550   -2.1092    3.0636 C   0  0  0  0  0
    3.9055   -2.6087    1.6608 C   0  0  0  0  0
    5.3804   -2.3694    1.3390 C   0  0  0  0  0
    5.7243   -2.8586   -0.0647 C   0  0  0  0  0
    7.0958   -2.5439   -0.4089 N   0  0  0  0  0
    8.1275   -3.4260   -0.1877 C   0  0  0  0  0
    7.9737   -4.5242    0.3379 O   0  0  0  0  0
    9.4962   -2.9478   -0.5830 C   0  0  0  0  0
    9.6764   -2.0245   -1.5423 C   0  0  0  0  0
   10.9393   -1.5664   -1.9153 N   0  0  0  0  0
   12.0909   -2.0833   -1.3289 C   0  0  0  0  0
   13.2945   -1.6987   -1.6197 N   0  0  0  0  0
   13.4557   -0.6959   -2.5825 C   0  0  0  0  0
   12.3755   -0.1005   -3.2312 C   0  0  0  0  0
   11.0210   -0.5565   -2.8774 C   0  0  0  0  0
   10.0476   -0.0314   -3.4176 O   0  0  0  0  0
   12.5680    0.9052   -4.1842 C   0  0  0  0  0
   13.8609    1.3117   -4.4860 C   0  0  0  0  0
   14.9563    0.7324   -3.8533 C   0  0  0  0  0
   14.7486   -0.2712   -2.9019 C   0  0  0  0  0
   14.0155    2.2931   -5.4183 O   0  0  0  0  0
   11.9018   -3.1478   -0.3058 C   0  0  0  0  0
   10.6674   -3.5387    0.0341 C   0  0  0  0  0
   -0.9805   -0.9272    3.1696 H   0  0  0  0  0
    1.3998   -0.4445    2.6247 H   0  0  0  0  0
    2.3876   -4.3214    4.2188 H   0  0  0  0  0
   -1.5446   -3.1166    4.2288 H   0  0  0  0  0
    4.1818   -2.6109    3.8116 H   0  0  0  0  0
    3.7798   -1.0385    3.1504 H   0  0  0  0  0
    3.2809   -2.0967    0.9175 H   0  0  0  0  0
    3.6810   -3.6796    1.5774 H   0  0  0  0  0
    6.0126   -2.8810    2.0751 H   0  0  0  0  0
    5.6068   -1.2986    1.4203 H   0  0  0  0  0
    5.0915   -2.3631   -0.8088 H   0  0  0  0  0
    5.5636   -3.9391   -0.1461 H   0  0  0  0  0
    7.2880   -1.5957   -0.6999 H   0  0  0  0  0
    8.8464   -1.5838   -2.0856 H   0  0  0  0  0
   11.7211    1.3673   -4.6849 H   0  0  0  0  0
   15.9707    1.0445   -4.0817 H   0  0  0  0  0
   15.5990   -0.7282   -2.4015 H   0  0  0  0  0
   14.9631    2.4710   -5.5382 H   0  0  0  0  0
   12.7925   -3.5791    0.1347 H   0  0  0  0  0
   10.5182   -4.3221    0.7727 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
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 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 29  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 28  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 26  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
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 26 46  1  0  0  0
 27 47  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL57480

>  <PubChem CID>
13557477

>  <Formula>
C22H20N4O3

>  <Molecular Weight>
388.427000

>  <IUPAC Name>
2-hydroxy-11-oxo-N-(4-pyridin-3-ylbutyl)pyrido[2,1-b]quinazoline-8-carboxamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CN=C1)CCCCNC(=O)C2=CN3C(=NC4=C(C3=O)C=C(C=C4)O)C=C2

>  <Isomeric SMILES>
C1=CC(=CN=C1)CCCCNC(=O)C2=CN3C(=NC4=C(C3=O)C=C(C=C4)O)C=C2

>  <InChI Std. ID>
InChI=1S/C22H20N4O3/c27-17-7-8-19-18(12-17)22(29)26-14-16(6-9-20(26)25-19)21(28)24-11-2-1-4-15-5-3-10-23-13-15/h3,5-10,12-14,27H,1-2,4,11H2,(H,24,28)

>  <InChI Key>
CHNLXTZIULFMKR-UHFFFAOYSA-N

