
 CHEMBL559271

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.0554    4.0262   -0.7648 C   0  0  0  0  0
    0.0844    3.2027   -1.3256 C   0  0  0  0  0
    0.4026    1.8750   -1.5733 C   0  0  0  0  0
    1.6072    1.3240   -1.3033 N   0  0  0  0  0
    2.5447    2.1605   -0.7697 C   0  0  0  0  0
    2.3117    3.5007   -0.4820 C   0  0  0  0  0
    3.8915    1.5627   -0.4994 C   0  0  0  0  0
    4.8014    2.2728   -0.0983 O   0  0  0  0  0
    3.9432    0.1997   -0.7273 N   0  0  0  0  0
    5.0419   -0.6649   -0.5692 C   0  0  0  0  0
    6.3480   -0.2254   -0.3054 C   0  0  0  0  0
    7.3818   -1.1478   -0.1196 C   0  0  0  0  0
    7.1148   -2.5137   -0.2452 C   0  0  0  0  0
    5.8236   -2.9583   -0.5237 C   0  0  0  0  0
    4.7930   -2.0364   -0.6823 C   0  0  0  0  0
    8.6841   -0.8628    0.1838 O   0  0  0  0  0
    9.0073    0.4593    0.5801 C   0  0  0  0  0
   10.2455    0.4461    1.1285 F   0  0  0  0  0
    9.0313    1.2838   -0.4870 F   0  0  0  0  0
    8.1533    0.9339    1.5101 F   0  0  0  0  0
    0.8390    5.0701   -0.5541 H   0  0  0  0  0
   -0.9011    3.5891   -1.5657 H   0  0  0  0  0
   -0.3296    1.2025   -2.0128 H   0  0  0  0  0
    3.0912    4.1202   -0.0483 H   0  0  0  0  0
    3.0487   -0.2069   -0.9968 H   0  0  0  0  0
    6.5522    0.8380   -0.2546 H   0  0  0  0  0
    7.9157   -3.2371   -0.1136 H   0  0  0  0  0
    5.6241   -4.0249   -0.6038 H   0  0  0  0  0
    3.7881   -2.4046   -0.8815 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 24  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL559271

>  <PubChem CID>
38032499

>  <Formula>
C13H9F3N2O2

>  <Molecular Weight>
282.222000

>  <IUPAC Name>
N-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=NC(=C1)C(=O)NC2=CC(=CC=C2)OC(F)(F)F

>  <Isomeric SMILES>
C1=CC=NC(=C1)C(=O)NC2=CC(=CC=C2)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C13H9F3N2O2/c14-13(15,16)20-10-5-3-4-9(8-10)18-12(19)11-6-1-2-7-17-11/h1-8H,(H,18,19)

>  <InChI Key>
HKZVOVXCSIZDAJ-UHFFFAOYSA-N

