
 CHEMBL315562

 37 41  0  0  0  0  0  0  0  0999 V2000
   -1.0910   -0.7662    0.1957 C   0  0  0  0  0
   -0.5257    0.4827    0.0996 C   0  0  0  0  0
    0.8247    0.3882   -0.0015 O   0  0  0  0  0
    1.1437   -0.9430    0.0322 C   0  0  0  0  0
   -0.0158   -1.6870    0.1515 C   0  0  0  0  0
    2.5280   -1.4989   -0.0420 C   0  0  0  0  0
    3.6201   -0.7180   -0.1571 N   0  0  0  0  0
    4.5991   -1.6456   -0.1513 N   0  0  0  0  0
    4.0849   -2.9023   -0.0719 C   0  0  0  0  0
    2.7785   -2.8603    0.0057 N   0  0  0  0  0
    5.0655   -3.9812   -0.0857 C   0  0  0  0  0
    4.9453   -5.3052   -0.0031 N   0  0  0  0  0
    6.2579   -5.6750   -0.0768 N   0  0  0  0  0
    7.1936   -4.6879   -0.1672 N   0  0  0  0  0
    6.4174   -3.6112   -0.1887 C   0  0  0  0  0
    6.9041   -2.2918   -0.2765 N   0  0  0  0  0
    5.9862   -1.3521   -0.2443 C   0  0  0  0  0
    6.3485   -0.0279   -0.3098 N   0  0  0  0  0
    6.6517   -7.0716    0.0481 C   0  0  0  0  0
    6.7940   -7.7321   -1.3008 C   0  0  0  0  0
    8.0194   -7.6897   -1.9868 C   0  0  0  0  0
    8.1497   -8.2971   -3.2368 C   0  0  0  0  0
    7.0563   -8.9398   -3.8041 C   0  0  0  0  0
    5.8322   -8.9829   -3.1479 C   0  0  0  0  0
    5.6981   -8.3767   -1.8981 C   0  0  0  0  0
    7.1833   -9.5226   -5.0035 F   0  0  0  0  0
   -2.1453   -0.9858    0.2876 H   0  0  0  0  0
   -0.9246    1.4874    0.0896 H   0  0  0  0  0
   -0.0686   -2.7664    0.2025 H   0  0  0  0  0
    5.6186    0.6309   -0.5744 H   0  0  0  0  0
    7.2711    0.1560   -0.6863 H   0  0  0  0  0
    5.8970   -7.5802    0.6591 H   0  0  0  0  0
    7.5948   -7.1048    0.6058 H   0  0  0  0  0
    8.8772   -7.1760   -1.5544 H   0  0  0  0  0
    9.0939   -8.2682   -3.7720 H   0  0  0  0  0
    4.9904   -9.4836   -3.6154 H   0  0  0  0  0
    4.7325   -8.4046   -1.3959 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 34  1  0  0  0
 22 23  2  0  0  0
 22 35  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 36  1  0  0  0
 25 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL315562

>  <PubChem CID>
9819786

>  <Formula>
C16H11FN8O

>  <Molecular Weight>
350.317000

>  <IUPAC Name>


>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=COC(=C1)C2=NN3C(=N2)C4=NN(N=C4N=C3N)CC5=CC=C(C=C5)F

>  <Isomeric SMILES>
C1=COC(=C1)C2=NN3C(=N2)C4=NN(N=C4N=C3N)CC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C16H11FN8O/c17-10-5-3-9(4-6-10)8-24-21-12-14(22-24)20-16(18)25-15(12)19-13(23-25)11-2-1-7-26-11/h1-7H,8H2,(H2,18,20,22)

>  <InChI Key>
AOWSAWDSHZRYQP-UHFFFAOYSA-N

