
 CHEMBL58619

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.2239    0.9078    0.0546 C   0  0  0  0  0
   -0.6628    0.4412   -1.1320 C   0  0  0  0  0
    0.7224    0.3208   -1.2501 C   0  0  0  0  0
    1.5620    0.6718   -0.1822 C   0  0  0  0  0
    0.9850    1.1263    1.0122 C   0  0  0  0  0
   -0.4011    1.2451    1.1275 C   0  0  0  0  0
    3.0627    0.5867   -0.3310 C   0  0  0  0  0
    3.6448   -0.9846    0.2769 S   0  0  0  0  0
    3.5219   -1.0138    1.7251 O   0  0  0  0  0
    3.0631   -2.0455   -0.5315 O   0  0  0  0  0
    5.3841   -1.1227   -0.0276 C   0  0  0  0  0
    6.1479   -0.1234   -0.5894 N   0  0  0  0  0
    7.4866   -0.3735   -0.8572 C   0  0  0  0  0
    8.0724   -1.6087   -0.5884 C   0  0  0  0  0
    7.3178   -2.6041    0.0248 C   0  0  0  0  0
    5.9749   -2.3625    0.3016 C   0  0  0  0  0
    9.4853   -1.8091   -0.9983 C   0  0  0  0  0
   10.2441   -0.8534   -0.9113 O   0  0  0  0  0
    9.7621   -3.0633   -1.5099 N   0  0  0  0  0
   10.9837   -3.5122   -2.0551 C   0  0  0  0  0
   12.1659   -2.7673   -2.0438 C   0  0  0  0  0
   13.3274   -3.2774   -2.6336 C   0  0  0  0  0
   13.3048   -4.5309   -3.2304 C   0  0  0  0  0
   12.1440   -5.2910   -3.2422 C   0  0  0  0  0
   10.9846   -4.7833   -2.6510 C   0  0  0  0  0
   14.4152   -5.0132   -3.8025 F   0  0  0  0  0
    5.6714    1.0086   -0.8919 O   0  0  0  0  0
   -2.3025    1.0062    0.1440 H   0  0  0  0  0
   -1.3040    0.1730   -1.9677 H   0  0  0  0  0
    1.1409   -0.0459   -2.1854 H   0  0  0  0  0
    1.6102    1.3950    1.8617 H   0  0  0  0  0
   -0.8394    1.6039    2.0552 H   0  0  0  0  0
    3.5363    1.3864    0.2452 H   0  0  0  0  0
    3.3266    0.6720   -1.3889 H   0  0  0  0  0
    7.9973    0.4621   -1.3150 H   0  0  0  0  0
    7.7561   -3.5610    0.3003 H   0  0  0  0  0
    5.3707   -3.1423    0.7675 H   0  0  0  0  0
    8.9897   -3.7096   -1.6072 H   0  0  0  0  0
   12.2193   -1.7847   -1.5850 H   0  0  0  0  0
   14.2457   -2.6987   -2.6316 H   0  0  0  0  0
   12.1460   -6.2682   -3.7142 H   0  0  0  0  0
   10.0841   -5.3911   -2.6761 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  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
 12 27  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  CHG  2  12   1  27  -1
M  END

>  <Chemical Name>
CHEMBL58619

>  <PubChem CID>
10200147

>  <Formula>
C19H15FN2O4S

>  <Molecular Weight>
386.397000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CS(=O)(=O)C2=[N+](C=C(C=C2)C(=O)NC3=CC=C(C=C3)F)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)CS(=O)(=O)C2=[N+](C=C(C=C2)C(=O)NC3=CC=C(C=C3)F)[O-]

>  <InChI Std. ID>
InChI=1S/C19H15FN2O4S/c20-16-7-9-17(10-8-16)21-19(23)15-6-11-18(22(24)12-15)27(25,26)13-14-4-2-1-3-5-14/h1-12H,13H2,(H,21,23)

>  <InChI Key>
XUNMHDBDUOUNHX-UHFFFAOYSA-N

