
 CHEMBL3658348

 44 46  0  0  0  0  0  0  0  0999 V2000
   -1.1807   -1.2847   -1.3053 C   0  0  0  0  0
   -0.5712   -2.5385   -1.2626 C   0  0  0  0  0
    0.8175   -2.6261   -1.2363 C   0  0  0  0  0
    1.6108   -1.4751   -1.2269 C   0  0  0  0  0
    0.9792   -0.2155   -1.2591 C   0  0  0  0  0
   -0.4123   -0.1178   -1.3289 C   0  0  0  0  0
   -1.1398    1.0330   -1.4237 O   0  0  0  0  0
   -0.4550    2.2183   -1.7930 C   0  0  0  0  0
   -1.3668    3.1465   -2.1599 F   0  0  0  0  0
    0.2484    2.7050   -0.7495 F   0  0  0  0  0
    0.3743    2.0165   -2.8396 F   0  0  0  0  0
    3.1167   -1.5593   -1.1739 C   0  0  0  0  0
    3.7633   -1.2947    0.5115 S   0  0  0  0  0
    3.4099   -2.4853    1.3602 O   0  0  0  0  0
    5.4975   -1.4846    0.0943 C   0  0  0  0  0
    5.9198   -0.5741   -0.8177 N   0  0  0  0  0
    7.2052   -0.6961   -1.2329 C   0  0  0  0  0
    8.0652   -1.6866   -0.7827 C   0  0  0  0  0
    7.6190   -2.5640    0.2082 C   0  0  0  0  0
    6.3028   -2.4688    0.6499 C   0  0  0  0  0
    9.4258   -1.7649   -1.3355 C   0  0  0  0  0
   10.1494   -0.7722   -1.2548 O   0  0  0  0  0
    9.9078   -2.9284   -1.8856 N   0  0  0  0  0
    9.1955   -4.0474   -2.3314 C   0  0  0  0  0
    7.8480   -4.0353   -2.3470 N   0  0  0  0  0
    7.2093   -5.1466   -2.7878 C   0  0  0  0  0
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    1.4238   -3.8491   -1.2379 O   0  0  0  0  0
   -2.2659   -1.2187   -1.3382 H   0  0  0  0  0
   -1.1925   -3.4287   -1.2679 H   0  0  0  0  0
    1.6050    0.6736   -1.2349 H   0  0  0  0  0
    3.5313   -0.7903   -1.8358 H   0  0  0  0  0
    3.4796   -2.5250   -1.5423 H   0  0  0  0  0
    7.5263    0.0325   -1.9726 H   0  0  0  0  0
    8.2733   -3.3353    0.6020 H   0  0  0  0  0
    5.9110   -3.1620    1.3868 H   0  0  0  0  0
   10.8989   -2.8951   -2.0822 H   0  0  0  0  0
    6.1252   -5.1029   -2.7777 H   0  0  0  0  0
    9.7927   -7.1583   -3.5607 H   0  0  0  0  0
   11.0147   -5.1385   -2.7654 H   0  0  0  0  0
    0.7553   -4.5302   -1.0564 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
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 13 14  2  0  0  0
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 23 40  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
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 31 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3658348

>  <PubChem CID>
91937341

>  <Formula>
C19H13F4N3O4S

>  <Molecular Weight>
455.384000

>  <IUPAC Name>
N-(5-fluoropyridin-2-yl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfinyl]pyridine-3-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC(=C(C=C1OC(F)(F)F)CS(=O)C2=NC=C(C=C2)C(=O)NC3=NC=C(C=C3)F)O

>  <Isomeric SMILES>
C1=CC(=C(C=C1OC(F)(F)F)CS(=O)C2=NC=C(C=C2)C(=O)NC3=NC=C(C=C3)F)O

>  <InChI Std. ID>
InChI=1S/C19H13F4N3O4S/c20-13-2-5-16(24-9-13)26-18(28)11-1-6-17(25-8-11)31(29)10-12-7-14(3-4-15(12)27)30-19(21,22)23/h1-9,27H,10H2,(H,24,26,28)

>  <InChI Key>
ADGKVDMZEPMSEV-UHFFFAOYSA-N

