
 CHEMBL3658345

 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.6054   -0.8635    1.1159 C   0  0  0  0  0
   -2.1518   -2.1470    0.8184 C   0  0  0  0  0
   -0.8028   -2.3626    0.5361 C   0  0  0  0  0
    0.1054   -1.2937    0.5450 C   0  0  0  0  0
   -0.3614   -0.0077    0.8543 C   0  0  0  0  0
   -1.7104    0.2046    1.1380 C   0  0  0  0  0
    1.5533   -1.5284    0.2059 C   0  0  0  0  0
    2.5021   -1.7929    1.7024 S   0  0  0  0  0
    2.5278   -0.5559    2.4666 O   0  0  0  0  0
    2.1340   -3.0514    2.3290 O   0  0  0  0  0
    4.1487   -2.0015    1.0309 C   0  0  0  0  0
    4.2129   -2.9088    0.0265 N   0  0  0  0  0
    5.4115   -3.0171   -0.5968 C   0  0  0  0  0
    6.5307   -2.2384   -0.3005 C   0  0  0  0  0
    6.4143   -1.3152    0.7476 C   0  0  0  0  0
    5.2005   -1.1922    1.4330 C   0  0  0  0  0
    7.7290   -2.4143   -1.1669 C   0  0  0  0  0
    7.7081   -3.3287   -1.9865 O   0  0  0  0  0
    8.7638   -1.5248   -1.0047 N   0  0  0  0  0
    9.9127   -1.4066   -1.7940 C   0  0  0  0  0
   10.8022   -0.5095   -1.3101 N   0  0  0  0  0
   11.9464   -0.3311   -2.0171 C   0  0  0  0  0
   12.2322   -0.9946   -3.1949 C   0  0  0  0  0
   11.3060   -1.8928   -3.6910 C   0  0  0  0  0
   10.1248   -2.1065   -2.9783 C   0  0  0  0  0
   13.3787   -0.7717   -3.8475 F   0  0  0  0  0
   -3.6571   -0.6969    1.3376 H   0  0  0  0  0
   -2.8469   -2.9804    0.8075 H   0  0  0  0  0
   -0.4652   -3.3723    0.3118 H   0  0  0  0  0
    0.3226    0.8378    0.8828 H   0  0  0  0  0
   -2.0639    1.2035    1.3794 H   0  0  0  0  0
    1.9724   -0.6602   -0.3109 H   0  0  0  0  0
    1.6590   -2.4045   -0.4379 H   0  0  0  0  0
    5.4360   -3.7646   -1.3898 H   0  0  0  0  0
    7.2340   -0.6711    1.0493 H   0  0  0  0  0
    5.0799   -0.4673    2.2316 H   0  0  0  0  0
    8.7812   -0.8626   -0.2448 H   0  0  0  0  0
   12.6517    0.3807   -1.6016 H   0  0  0  0  0
   11.4975   -2.4212   -4.6190 H   0  0  0  0  0
    9.3982   -2.8033   -3.3791 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3658345

>  <PubChem CID>
91937338

>  <Formula>
C18H14FN3O3S

>  <Molecular Weight>
371.386000

>  <IUPAC Name>
6-benzylsulfonyl-N-(5-fluoropyridin-2-yl)pyridine-3-carboxamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C18H14FN3O3S/c19-15-7-8-16(20-11-15)22-18(23)14-6-9-17(21-10-14)26(24,25)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,20,22,23)

>  <InChI Key>
BSGWFOFEHLPOEK-UHFFFAOYSA-N

