
 CHEMBL57680

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.5499   -1.8979   -3.5057 C   0  0  0  0  0
    1.0324   -0.6652   -3.0593 C   0  0  0  0  0
    0.7704   -0.2402   -1.7507 C   0  0  0  0  0
    0.0044   -1.0421   -0.8964 C   0  0  0  0  0
   -0.4805   -2.2721   -1.3540 C   0  0  0  0  0
   -0.1923   -2.7116   -2.6485 C   0  0  0  0  0
   -1.3733   -3.3292   -0.2350 S   0  0  0  0  0
   -1.1511   -4.7105   -0.6150 O   0  0  0  0  0
   -0.9880   -2.8993    1.1018 O   0  0  0  0  0
   -3.1003   -3.0003   -0.3842 C   0  0  0  0  0
   -3.7477   -3.1389   -1.5929 N   0  0  0  0  0
   -5.1149   -2.8866   -1.6649 C   0  0  0  0  0
   -5.8460   -2.4608   -0.5620 C   0  0  0  0  0
   -5.1848   -2.3305    0.6604 C   0  0  0  0  0
   -3.8213   -2.6019    0.7548 C   0  0  0  0  0
   -7.3047   -2.1494   -0.6261 C   0  0  0  0  0
   -7.9216   -2.1322    0.4321 O   0  0  0  0  0
   -7.8256   -1.8906   -1.8824 N   0  0  0  0  0
   -9.1605   -1.5475   -2.1971 C   0  0  0  0  0
  -10.1585   -1.3225   -1.2447 C   0  0  0  0  0
  -11.4549   -0.9818   -1.6445 C   0  0  0  0  0
  -11.7533   -0.8724   -2.9957 C   0  0  0  0  0
  -10.7775   -1.0907   -3.9578 C   0  0  0  0  0
   -9.4803   -1.4226   -3.5586 C   0  0  0  0  0
  -12.9963   -0.5519   -3.3765 F   0  0  0  0  0
   -3.1493   -3.4626   -2.6621 O   0  0  0  0  0
    1.2899    1.0452   -1.2255 C   0  0  0  0  0
    0.9397    1.5800   -0.1926 O   0  0  0  0  0
    2.2503    1.5717   -2.0036 O   0  0  0  0  0
    0.7583   -2.2298   -4.5208 H   0  0  0  0  0
    1.6181   -0.0473   -3.7369 H   0  0  0  0  0
   -0.1831   -0.7136    0.1250 H   0  0  0  0  0
   -0.5514   -3.6772   -3.0018 H   0  0  0  0  0
   -5.5024   -3.0721   -2.6550 H   0  0  0  0  0
   -5.7302   -2.0158    1.5511 H   0  0  0  0  0
   -3.3276   -2.4995    1.7209 H   0  0  0  0  0
   -7.2095   -1.9238   -2.6811 H   0  0  0  0  0
   -9.9622   -1.3920   -0.1797 H   0  0  0  0  0
  -12.2292   -0.8017   -0.9056 H   0  0  0  0  0
  -11.0309   -1.0033   -5.0095 H   0  0  0  0  0
   -8.7316   -1.5925   -4.3284 H   0  0  0  0  0
    2.5386    2.3746   -1.5183 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 33  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 42  1  0  0  0
M  CHG  2  11   1  26  -1
M  END

>  <Chemical Name>
CHEMBL57680

>  <PubChem CID>
21878232

>  <Formula>
C19H13FN2O6S

>  <Molecular Weight>
416.379000

>  <IUPAC Name>
3-[5-[(4-fluorophenyl)carbamoyl]-1-oxidopyridin-1-ium-2-yl]sulfonylbenzoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C19H13FN2O6S/c20-14-5-7-15(8-6-14)21-18(23)13-4-9-17(22(26)11-13)29(27,28)16-3-1-2-12(10-16)19(24)25/h1-11H,(H,21,23)(H,24,25)

>  <InChI Key>
AFLYDJQMACMKQP-UHFFFAOYSA-N

