
 CHEMBL61835

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.8978    0.0047    1.8726 C   0  0  0  0  0
    1.9904   -0.2394    0.5074 S   0  0  0  0  0
    3.0946   -1.0619    0.9730 O   0  0  0  0  0
    1.1918   -0.6729   -0.6257 O   0  0  0  0  0
    2.7210    1.2846    0.0088 C   0  0  0  0  0
    2.4395    2.4981    0.5933 N   0  0  0  0  0
    3.0876    3.6317    0.1213 C   0  0  0  0  0
    4.0042    3.5832   -0.9305 C   0  0  0  0  0
    4.2959    2.3544   -1.5148 C   0  0  0  0  0
    3.6525    1.2097   -1.0491 C   0  0  0  0  0
    4.6612    4.8567   -1.3284 C   0  0  0  0  0
    4.7549    5.7261   -0.4709 O   0  0  0  0  0
    5.0779    4.9413   -2.6442 N   0  0  0  0  0
    5.7506    6.0256   -3.2526 C   0  0  0  0  0
    6.1401    7.1851   -2.5737 C   0  0  0  0  0
    6.8047    8.2144   -3.2489 C   0  0  0  0  0
    7.0834    8.0820   -4.6017 C   0  0  0  0  0
    6.7098    6.9386   -5.2942 C   0  0  0  0  0
    6.0434    5.9114   -4.6204 C   0  0  0  0  0
    7.7209    9.0673   -5.2463 F   0  0  0  0  0
    1.6109    2.6214    1.5412 O   0  0  0  0  0
    0.0727    0.6530    1.5733 H   0  0  0  0  0
    1.4520    0.4066    2.7223 H   0  0  0  0  0
    0.4928   -0.9728    2.1486 H   0  0  0  0  0
    2.8092    4.5329    0.6518 H   0  0  0  0  0
    5.0398    2.2540   -2.3013 H   0  0  0  0  0
    3.8813    0.2417   -1.4980 H   0  0  0  0  0
    4.8396    4.1818   -3.2673 H   0  0  0  0  0
    5.9434    7.3250   -1.5152 H   0  0  0  0  0
    7.1036    9.1146   -2.7215 H   0  0  0  0  0
    6.9388    6.8547   -6.3518 H   0  0  0  0  0
    5.7599    5.0252   -5.1819 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
M  CHG  2   6   1  21  -1
M  END

>  <Chemical Name>
CHEMBL61835

>  <PubChem CID>
9883149

>  <Formula>
C13H11FN2O4S

>  <Molecular Weight>
310.299000

>  <IUPAC Name>
N-(4-fluorophenyl)-6-methylsulfonyl-1-oxidopyridin-1-ium-3-carboxamide

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)C1=[N+](C=C(C=C1)C(=O)NC2=CC=C(C=C2)F)[O-]

>  <Isomeric SMILES>
CS(=O)(=O)C1=[N+](C=C(C=C1)C(=O)NC2=CC=C(C=C2)F)[O-]

>  <InChI Std. ID>
InChI=1S/C13H11FN2O4S/c1-21(19,20)12-7-2-9(8-16(12)18)13(17)15-11-5-3-10(14)4-6-11/h2-8H,1H3,(H,15,17)

>  <InChI Key>
OKQZOGAYHQQAJX-UHFFFAOYSA-N

