
 CHEMBL62108

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.9906    4.5752   -1.0396 C   0  0  0  0  0
    4.4084    4.1439   -1.3739 C   0  0  0  0  0
    4.3288    2.6282   -1.3071 C   0  0  0  0  0
    3.4389    2.3627   -0.0922 C   0  0  0  0  0
    2.5296    3.5949    0.0347 C   0  0  0  0  0
    2.5081    0.8478   -0.2281 S   0  0  0  0  0
    1.7388    0.6338    0.9826 O   0  0  0  0  0
    1.8226    0.8732   -1.5111 O   0  0  0  0  0
    3.6784   -0.4757   -0.3134 C   0  0  0  0  0
    4.6832   -0.6003    0.6232 N   0  0  0  0  0
    5.5291   -1.7020    0.5688 C   0  0  0  0  0
    5.3922   -2.6894   -0.4014 C   0  0  0  0  0
    4.4074   -2.5329   -1.3764 C   0  0  0  0  0
    3.5471   -1.4360   -1.3324 C   0  0  0  0  0
    6.2771   -3.8908   -0.4410 C   0  0  0  0  0
    6.4183   -4.4552   -1.5178 O   0  0  0  0  0
    6.8305   -4.2661    0.7717 N   0  0  0  0  0
    7.6860   -5.3622    1.0222 C   0  0  0  0  0
    8.1327   -6.2513    0.0408 C   0  0  0  0  0
    8.9630   -7.3239    0.3844 C   0  0  0  0  0
    9.3506   -7.5016    1.7060 C   0  0  0  0  0
    8.9269   -6.6239    2.6935 C   0  0  0  0  0
    8.0953   -5.5550    2.3515 C   0  0  0  0  0
   10.1412   -8.5317    2.0322 F   0  0  0  0  0
    4.8852    0.2581    1.5323 O   0  0  0  0  0
    2.9420    5.6139   -0.6995 H   0  0  0  0  0
    2.3509    4.4798   -1.9249 H   0  0  0  0  0
    5.1111    4.5220   -0.6222 H   0  0  0  0  0
    4.7293    4.5014   -2.3566 H   0  0  0  0  0
    3.8826    2.2452   -2.2322 H   0  0  0  0  0
    5.3157    2.1676   -1.2040 H   0  0  0  0  0
    4.0429    2.3127    0.8160 H   0  0  0  0  0
    1.4631    3.3722   -0.0702 H   0  0  0  0  0
    2.6670    4.0433    1.0263 H   0  0  0  0  0
    6.2820   -1.6726    1.3421 H   0  0  0  0  0
    4.2931   -3.2751   -2.1670 H   0  0  0  0  0
    2.7641   -1.3443   -2.0849 H   0  0  0  0  0
    6.5602   -3.7557    1.6014 H   0  0  0  0  0
    7.8493   -6.1442   -1.0014 H   0  0  0  0  0
    9.3046   -8.0207   -0.3747 H   0  0  0  0  0
    9.2428   -6.7773    3.7205 H   0  0  0  0  0
    7.7742   -4.8798    3.1407 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
M  CHG  2  10   1  25  -1
M  END

>  <Chemical Name>
CHEMBL62108

>  <PubChem CID>
21878309

>  <Formula>
C17H17FN2O4S

>  <Molecular Weight>
364.391000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(C1)S(=O)(=O)C2=[N+](C=C(C=C2)C(=O)NC3=CC=C(C=C3)F)[O-]

>  <Isomeric SMILES>
C1CCC(C1)S(=O)(=O)C2=[N+](C=C(C=C2)C(=O)NC3=CC=C(C=C3)F)[O-]

>  <InChI Std. ID>
InChI=1S/C17H17FN2O4S/c18-13-6-8-14(9-7-13)19-17(21)12-5-10-16(20(22)11-12)25(23,24)15-3-1-2-4-15/h5-11,15H,1-4H2,(H,19,21)

>  <InChI Key>
SHVNZDOZJFWLCW-UHFFFAOYSA-N

