
 CHEMBL3715203

 52 54  0  0  0  0  0  0  0  0999 V2000
    6.3348    0.1515   -3.4342 C   0  0  0  0  0
    6.0407    0.3397   -1.9536 C   0  0  0  0  0
    4.7727   -0.2169   -1.5837 O   0  0  0  0  0
    3.6757    0.6051   -1.6009 C   0  0  0  0  0
    3.6192    1.7865   -2.3636 C   0  0  0  0  0
    2.4764    2.5904   -2.3852 C   0  0  0  0  0
    1.3619    2.2248   -1.6493 C   0  0  0  0  0
    1.4002    1.0593   -0.8884 C   0  0  0  0  0
    2.5483    0.2355   -0.8452 C   0  0  0  0  0
    2.4498   -0.9413    0.0826 C   0  0  0  0  0
    1.5282   -0.9166    0.8999 O   0  0  0  0  0
    3.3891   -1.9487   -0.0149 N   0  0  0  0  0
    3.3548   -3.1434    0.7460 C   0  0  0  0  0
    4.4232   -4.0486    0.7277 C   0  0  0  0  0
    4.3207   -5.2366    1.4774 C   0  0  0  0  0
    3.1885   -5.4766    2.2467 C   0  0  0  0  0
    2.1902   -4.5280    2.2278 C   0  0  0  0  0
    2.2586   -3.3963    1.4998 N   0  0  0  0  0
    5.6526   -3.7720   -0.0559 C   0  0  0  0  0
    5.5398   -3.2022   -1.1354 O   0  0  0  0  0
    6.8383   -4.1846    0.5331 N   0  0  0  0  0
    8.1426   -4.0375    0.0160 C   0  0  0  0  0
    8.4342   -3.3771   -1.1773 C   0  0  0  0  0
    9.7609   -3.2881   -1.6138 C   0  0  0  0  0
   10.8083   -3.8232   -0.8611 C   0  0  0  0  0
   10.5184   -4.4842    0.3277 C   0  0  0  0  0
    9.1939   -4.5914    0.7620 C   0  0  0  0  0
   10.1220   -2.4460   -3.1454 S   0  0  0  0  0
    9.1132   -1.4070   -3.2848 O   0  0  0  0  0
   11.5243   -2.0588   -3.0658 O   0  0  0  0  0
    9.8884   -3.7746   -4.3812 C   0  0  0  0  0
    8.7656   -3.6019   -5.1344 F   0  0  0  0  0
   10.9311   -3.8548   -5.2575 F   0  0  0  0  0
    9.7803   -5.0112   -3.8122 F   0  0  0  0  0
    7.3098    0.5804   -3.6851 H   0  0  0  0  0
    5.5854    0.6247   -4.0736 H   0  0  0  0  0
    6.3359   -0.9114   -3.6938 H   0  0  0  0  0
    6.1339    1.3882   -1.6456 H   0  0  0  0  0
    6.7972   -0.2082   -1.3806 H   0  0  0  0  0
    4.4557    2.1201   -2.9679 H   0  0  0  0  0
    2.4614    3.5000   -2.9804 H   0  0  0  0  0
    0.4669    2.8409   -1.6561 H   0  0  0  0  0
    0.5166    0.7926   -0.3088 H   0  0  0  0  0
    4.1537   -1.8391   -0.6816 H   0  0  0  0  0
    5.1011   -5.9916    1.4544 H   0  0  0  0  0
    3.0821   -6.3788    2.8388 H   0  0  0  0  0
    1.2768   -4.6480    2.8039 H   0  0  0  0  0
    6.7827   -4.6022    1.4541 H   0  0  0  0  0
    7.6520   -2.9176   -1.7733 H   0  0  0  0  0
   11.8425   -3.7319   -1.1868 H   0  0  0  0  0
   11.3228   -4.9149    0.9199 H   0  0  0  0  0
    8.9996   -5.1183    1.6936 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715203

>  <PubChem CID>
56593309

>  <Formula>
C22H18F3N3O5S

>  <Molecular Weight>
493.457000

>  <IUPAC Name>
2-[(2-ethoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]pyridine-3-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC1=CC=CC=C1C(=O)NC2=C(C=CC=N2)C(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

>  <Isomeric SMILES>
CCOC1=CC=CC=C1C(=O)NC2=C(C=CC=N2)C(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H18F3N3O5S/c1-2-33-18-11-4-3-9-16(18)20(29)28-19-17(10-6-12-26-19)21(30)27-14-7-5-8-15(13-14)34(31,32)22(23,24)25/h3-13H,2H2,1H3,(H,27,30)(H,26,28,29)

>  <InChI Key>
AESAYYDMRAGIAF-UHFFFAOYSA-N

