
 CHEMBL61655

 38 39  0  0  0  0  0  0  0  0999 V2000
    2.7472   -0.3597    0.8890 C   0  0  0  0  0
    2.3990    0.3351   -0.4253 C   0  0  0  0  0
    0.8834    0.4151   -0.5986 C   0  0  0  0  0
    3.1104    1.9863   -0.4990 S   0  0  0  0  0
    2.8871    2.5748   -1.8043 O   0  0  0  0  0
    2.6569    2.6990    0.6873 O   0  0  0  0  0
    4.8617    1.8064   -0.3185 C   0  0  0  0  0
    5.5745    0.9283   -1.1085 N   0  0  0  0  0
    6.9464    0.8321   -0.9301 C   0  0  0  0  0
    7.6246    1.5808    0.0328 C   0  0  0  0  0
    6.8981    2.4457    0.8481 C   0  0  0  0  0
    5.5218    2.5686    0.6647 C   0  0  0  0  0
    9.0897    1.3557    0.1707 C   0  0  0  0  0
    9.5282    0.2827   -0.2253 O   0  0  0  0  0
    9.8181    2.3931    0.7226 N   0  0  0  0  0
   11.2054    2.4082    0.9918 C   0  0  0  0  0
   12.0656    1.3358    0.7348 C   0  0  0  0  0
   13.4292    1.4331    1.0311 C   0  0  0  0  0
   13.9308    2.6003    1.5895 C   0  0  0  0  0
   13.0944    3.6751    1.8571 C   0  0  0  0  0
   11.7328    3.5797    1.5570 C   0  0  0  0  0
   15.2359    2.6913    1.8743 F   0  0  0  0  0
    5.0156    0.1844   -1.9667 O   0  0  0  0  0
    3.8294   -0.4645    1.0125 H   0  0  0  0  0
    2.3114   -1.3634    0.9258 H   0  0  0  0  0
    2.3699    0.2018    1.7509 H   0  0  0  0  0
    2.7951   -0.2403   -1.2641 H   0  0  0  0  0
    0.4196    1.0169    0.1901 H   0  0  0  0  0
    0.4365   -0.5843   -0.5719 H   0  0  0  0  0
    0.6254    0.8714   -1.5600 H   0  0  0  0  0
    7.4120    0.1158   -1.5942 H   0  0  0  0  0
    7.3667    3.0086    1.6514 H   0  0  0  0  0
    4.9592    3.2512    1.3018 H   0  0  0  0  0
    9.3372    3.2590    0.9221 H   0  0  0  0  0
   11.7119    0.4066    0.2993 H   0  0  0  0  0
   14.0973    0.6023    0.8267 H   0  0  0  0  0
   13.5060    4.5782    2.2962 H   0  0  0  0  0
   11.0956    4.4325    1.7754 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
M  CHG  2   8   1  23  -1
M  END

>  <Chemical Name>
CHEMBL61655

>  <PubChem CID>
10268731

>  <Formula>
C15H15FN2O4S

>  <Molecular Weight>
338.353000

>  <IUPAC Name>
N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C15H15FN2O4S/c1-10(2)23(21,22)14-8-3-11(9-18(14)20)15(19)17-13-6-4-12(16)5-7-13/h3-10H,1-2H3,(H,17,19)

>  <InChI Key>
BDHFKXHNMQPNQB-UHFFFAOYSA-N

