
 CHEMBL1171208

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.4101    1.8183   -3.6814 C   0  0  0  0  0
    0.2018    3.0622   -3.5427 C   0  0  0  0  0
    0.6829    3.4734   -2.2965 C   0  0  0  0  0
    0.5228    2.6557   -1.1673 C   0  0  0  0  0
   -0.0976    1.4055   -1.3102 C   0  0  0  0  0
   -0.5517    0.9872   -2.5707 C   0  0  0  0  0
   -0.2757    0.4583   -0.1896 C   0  0  0  0  0
   -0.2763   -0.7554   -0.2870 O   0  0  0  0  0
   -0.5649    1.0675    0.9719 O   0  0  0  0  0
    1.1042    2.9644    0.0442 O   0  0  0  0  0
    1.0823    4.2577    0.5170 C   0  0  0  0  0
    2.1529    4.6690    1.3249 C   0  0  0  0  0
    2.1615    5.9693    1.8385 C   0  0  0  0  0
    1.1047    6.8431    1.6106 C   0  0  0  0  0
    0.0119    6.4141    0.8600 C   0  0  0  0  0
   -0.0058    5.1219    0.3248 C   0  0  0  0  0
    3.1951    6.3771    2.5914 F   0  0  0  0  0
    3.2816    3.8109    1.5916 N   0  0  0  0  0
    4.5438    3.8931    0.4575 S   0  0  0  0  0
    4.1627    4.7168   -0.6695 O   0  0  0  0  0
    5.7499    4.1514    1.2178 O   0  0  0  0  0
    4.6167    2.2020   -0.0881 C   0  0  0  0  0
    5.3664    1.2690    0.6363 C   0  0  0  0  0
    5.3896   -0.0643    0.2196 C   0  0  0  0  0
    4.6693   -0.4521   -0.9121 C   0  0  0  0  0
    3.9498    0.4863   -1.6510 C   0  0  0  0  0
    3.9404    1.8224   -1.2496 C   0  0  0  0  0
    4.6737   -2.1006   -1.4030 Cl  0  0  0  0  0
   -0.7651    1.4892   -4.6556 H   0  0  0  0  0
    0.3273    3.7044   -4.4118 H   0  0  0  0  0
    1.2108    4.4224   -2.2274 H   0  0  0  0  0
   -1.0137    0.0081   -2.6884 H   0  0  0  0  0
   -0.6893    0.3300    1.6041 H   0  0  0  0  0
    1.1340    7.8437    2.0304 H   0  0  0  0  0
   -0.8308    7.0819    0.6955 H   0  0  0  0  0
   -0.8815    4.7983   -0.2331 H   0  0  0  0  0
    3.7000    4.0050    2.5056 H   0  0  0  0  0
    5.9254    1.5674    1.5205 H   0  0  0  0  0
    5.9634   -0.7962    0.7822 H   0  0  0  0  0
    3.3925    0.1850   -2.5346 H   0  0  0  0  0
    3.3938    2.5558   -1.8356 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 40  1  0  0  0
 27 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1171208

>  <PubChem CID>
49798327

>  <Formula>
C19H13ClFNO5S

>  <Molecular Weight>
421.823000

>  <IUPAC Name>
2-[2-[(4-chlorophenyl)sulfonylamino]-3-fluorophenoxy]benzoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=O)O)OC2=C(C(=CC=C2)F)NS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)O)OC2=C(C(=CC=C2)F)NS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H13ClFNO5S/c20-12-8-10-13(11-9-12)28(25,26)22-18-15(21)5-3-7-17(18)27-16-6-2-1-4-14(16)19(23)24/h1-11,22H,(H,23,24)

>  <InChI Key>
DCIFJRWUJPIGHB-UHFFFAOYSA-N

