
 CHEMBL1834695

 52 56  0  0  0  0  0  0  0  0999 V2000
    0.7056   -0.8281    0.9046 C   0  0  0  0  0
    2.1076   -1.0495    0.6396 N   0  0  0  0  0
    2.6555   -2.1436    0.0111 C   0  0  0  0  0
    3.9988   -1.9090    0.0377 C   0  0  0  0  0
    4.1726   -0.6742    0.6816 C   0  0  0  0  0
    3.0217   -0.1369    1.0613 N   0  0  0  0  0
    5.4226   -0.0711    0.9326 N   0  0  0  0  0
    6.4454   -0.7648    0.5091 C   0  0  0  0  0
    6.3640   -2.0073   -0.1448 N   0  0  0  0  0
    5.1815   -2.6279   -0.4030 C   0  0  0  0  0
    5.3881   -3.7829   -0.9771 N   0  0  0  0  0
    6.7759   -3.8444   -1.0395 C   0  0  0  0  0
    7.4089   -2.7549   -0.5516 N   0  0  0  0  0
    7.4783   -5.0189   -1.5517 C   0  0  0  0  0
    6.7618   -6.1080   -2.0653 C   0  0  0  0  0
    7.4290   -7.2499   -2.5235 C   0  0  0  0  0
    8.8285   -7.3252   -2.4767 C   0  0  0  0  0
    9.5467   -6.2324   -1.9701 C   0  0  0  0  0
    8.8784   -5.0920   -1.5142 C   0  0  0  0  0
    9.5655   -8.5556   -2.9480 C   0  0  0  0  0
   10.4600   -8.2803   -3.9372 F   0  0  0  0  0
   10.2811   -9.1454   -1.9505 F   0  0  0  0  0
    8.7476   -9.5256   -3.4436 F   0  0  0  0  0
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    8.3108    0.7217    1.2866 C   0  0  0  0  0
    9.5326    0.8369    1.2933 O   0  0  0  0  0
    7.3993    1.5659    1.8632 N   0  0  0  0  0
    7.6377    2.7316    2.6114 C   0  0  0  0  0
    8.9042    3.2513    2.8698 C   0  0  0  0  0
    9.0437    4.4158    3.6338 C   0  0  0  0  0
    7.9261    5.0730    4.1514 C   0  0  0  0  0
    6.6583    4.5568    3.8933 C   0  0  0  0  0
    6.5171    3.3941    3.1265 C   0  0  0  0  0
    8.2053    6.1948    4.8811 O   0  0  0  0  0
    7.0990    6.8722    5.4632 C   0  0  0  0  0
    0.5107    0.2472    0.9254 H   0  0  0  0  0
    0.4699   -1.2778    1.8721 H   0  0  0  0  0
    0.1162   -1.2950    0.1118 H   0  0  0  0  0
    2.0537   -2.9579   -0.3672 H   0  0  0  0  0
    5.6738   -6.0790   -2.1056 H   0  0  0  0  0
    6.8457   -8.0839   -2.9120 H   0  0  0  0  0
   10.6346   -6.2668   -1.9218 H   0  0  0  0  0
    9.4637   -4.2634   -1.1189 H   0  0  0  0  0
    8.4738   -1.0007    0.2715 H   0  0  0  0  0
    6.4237    1.3020    1.7427 H   0  0  0  0  0
    9.8055    2.7788    2.4930 H   0  0  0  0  0
   10.0383    4.8105    3.8271 H   0  0  0  0  0
    5.7579    5.0293    4.2703 H   0  0  0  0  0
    5.5156    3.0108    2.9414 H   0  0  0  0  0
    7.4870    7.7329    6.0163 H   0  0  0  0  0
    6.5725    6.2281    6.1755 H   0  0  0  0  0
    6.4180    7.2508    4.6937 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
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 19 43  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 27  1  0  0  0
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 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 46  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
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 35 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1834695

>  <PubChem CID>
56675199

>  <Formula>
C22H17F3N8O2

>  <Molecular Weight>
482.427000

>  <IUPAC Name>


>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=C(C=C4)C(F)(F)F)NC(=O)NC5=CC=C(C=C5)OC

>  <Isomeric SMILES>
CN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=C(C=C4)C(F)(F)F)NC(=O)NC5=CC=C(C=C5)OC

>  <InChI Std. ID>
InChI=1S/C22H17F3N8O2/c1-32-11-16-18(30-32)28-20(29-21(34)26-14-7-9-15(35-2)10-8-14)33-19(16)27-17(31-33)12-3-5-13(6-4-12)22(23,24)25/h3-11H,1-2H3,(H2,26,28,29,30,34)

>  <InChI Key>
AOWMFZKPFZJQQU-UHFFFAOYSA-N

