
 CHEMBL294095

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.2168    0.2907   -2.0131 C   0  0  0  0  0
    2.7202    0.2889   -1.8041 C   0  0  0  0  0
    3.1983    1.3335   -0.4497 S   0  0  0  0  0
    2.8833    2.7055   -0.8092 O   0  0  0  0  0
    2.6594    0.7540    0.7684 O   0  0  0  0  0
    4.9503    1.2979   -0.2412 C   0  0  0  0  0
    5.8029    0.5774   -1.0447 N   0  0  0  0  0
    7.1668    0.6084   -0.7816 C   0  0  0  0  0
    7.6980    1.3229    0.2879 C   0  0  0  0  0
    6.8416    2.0741    1.0848 C   0  0  0  0  0
    5.4717    2.0607    0.8260 C   0  0  0  0  0
    9.1632    1.3168    0.5649 C   0  0  0  0  0
    9.6496    2.3051    1.0962 O   0  0  0  0  0
    9.8170    0.1538    0.2025 N   0  0  0  0  0
   11.2028   -0.1096    0.2577 C   0  0  0  0  0
   12.1614    0.8109    0.6875 C   0  0  0  0  0
   13.5167    0.4631    0.6949 C   0  0  0  0  0
   13.9088   -0.7993    0.2689 C   0  0  0  0  0
   12.9729   -1.7253   -0.1636 C   0  0  0  0  0
   11.6190   -1.3808   -0.1689 C   0  0  0  0  0
   15.2068   -1.1278    0.2742 F   0  0  0  0  0
    5.4080   -0.1322   -2.0159 O   0  0  0  0  0
    0.9516   -0.3638   -2.8494 H   0  0  0  0  0
    0.8509    1.2973   -2.2382 H   0  0  0  0  0
    0.6928   -0.0660   -1.1208 H   0  0  0  0  0
    3.2051    0.6624   -2.7101 H   0  0  0  0  0
    3.0496   -0.7288   -1.5800 H   0  0  0  0  0
    7.7349    0.0356   -1.5004 H   0  0  0  0  0
    7.2324    2.6661    1.9119 H   0  0  0  0  0
    4.7992    2.6423    1.4575 H   0  0  0  0  0
    9.2576   -0.6294   -0.1047 H   0  0  0  0  0
   11.8890    1.8072    1.0226 H   0  0  0  0  0
   14.2658    1.1740    1.0303 H   0  0  0  0  0
   13.2973   -2.7058   -0.4981 H   0  0  0  0  0
   10.9002   -2.1187   -0.5163 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
M  CHG  2   7   1  22  -1
M  END

>  <Chemical Name>
CHEMBL294095

>  <PubChem CID>
9967031

>  <Formula>
C14H13FN2O4S

>  <Molecular Weight>
324.326000

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

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C14H13FN2O4S/c1-2-22(20,21)13-8-3-10(9-17(13)19)14(18)16-12-6-4-11(15)5-7-12/h3-9H,2H2,1H3,(H,16,18)

>  <InChI Key>
GYTDPDSEJRDDCB-UHFFFAOYSA-N

