
 CHEMBL1171006

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.4997    2.4313    3.7008 C   0  0  0  0  0
    2.2670    3.0768    3.6465 C   0  0  0  0  0
    1.5424    3.1065    2.4514 C   0  0  0  0  0
    2.0703    2.5409    1.2790 C   0  0  0  0  0
    3.2985    1.8657    1.3500 C   0  0  0  0  0
    4.0042    1.8053    2.5620 C   0  0  0  0  0
    3.8943    1.1640    0.1980 C   0  0  0  0  0
    4.4558    0.0836    0.2434 O   0  0  0  0  0
    3.8462    1.8931   -0.9261 O   0  0  0  0  0
    1.3923    2.5484    0.0748 O   0  0  0  0  0
    0.5782    3.6175   -0.2336 C   0  0  0  0  0
   -0.6552    3.3478   -0.8451 C   0  0  0  0  0
   -1.5583    4.3879   -1.1056 C   0  0  0  0  0
   -1.2371    5.7127   -0.7712 C   0  0  0  0  0
    0.0279    5.9841   -0.2326 C   0  0  0  0  0
    0.9274    4.9484    0.0101 C   0  0  0  0  0
    2.1296    5.2676    0.5104 F   0  0  0  0  0
   -2.2224    6.8362   -0.9771 C   0  0  0  0  0
   -2.6013    7.3992    0.2034 F   0  0  0  0  0
   -1.7171    7.8471   -1.7323 F   0  0  0  0  0
   -3.3732    6.4428   -1.5874 F   0  0  0  0  0
   -0.9586    2.0235   -1.3330 N   0  0  0  0  0
   -0.5732    1.8413   -2.9955 S   0  0  0  0  0
   -1.7879    2.1853   -3.7042 O   0  0  0  0  0
    0.6930    2.4711   -3.2933 O   0  0  0  0  0
   -0.3360    0.0898   -3.1273 C   0  0  0  0  0
   -1.0820   -0.6479   -4.0524 C   0  0  0  0  0
   -0.8859   -2.0273   -4.1468 C   0  0  0  0  0
    0.0490   -2.6542   -3.3208 C   0  0  0  0  0
    0.7968   -1.9138   -2.4031 C   0  0  0  0  0
    0.6078   -0.5337   -2.3050 C   0  0  0  0  0
    0.2805   -4.3549   -3.4362 Cl  0  0  0  0  0
    4.0619    2.4081    4.6318 H   0  0  0  0  0
    1.8653    3.5569    4.5361 H   0  0  0  0  0
    0.5694    3.5895    2.4545 H   0  0  0  0  0
    4.9563    1.2803    2.6149 H   0  0  0  0  0
    4.3142    1.3608   -1.6009 H   0  0  0  0  0
   -2.5126    4.1727   -1.5863 H   0  0  0  0  0
    0.3252    7.0032    0.0073 H   0  0  0  0  0
   -1.9577    1.8211   -1.2528 H   0  0  0  0  0
   -1.8053   -0.1624   -4.7047 H   0  0  0  0  0
   -1.4604   -2.6067   -4.8659 H   0  0  0  0  0
    1.5286   -2.4044   -1.7651 H   0  0  0  0  0
    1.1960    0.0465   -1.5966 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  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 36  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 41  1  0  0  0
 28 29  2  0  0  0
 28 42  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 43  1  0  0  0
 31 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1171006

>  <PubChem CID>
49798265

>  <Formula>
C20H12ClF4NO5S

>  <Molecular Weight>
489.822000

>  <IUPAC Name>
2-[2-[(4-chlorophenyl)sulfonylamino]-6-fluoro-4-(trifluoromethyl)phenoxy]benzoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=O)O)OC2=C(C=C(C=C2F)C(F)(F)F)NS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)O)OC2=C(C=C(C=C2F)C(F)(F)F)NS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C20H12ClF4NO5S/c21-12-5-7-13(8-6-12)32(29,30)26-16-10-11(20(23,24)25)9-15(22)18(16)31-17-4-2-1-3-14(17)19(27)28/h1-10,26H,(H,27,28)

>  <InChI Key>
AHVWEICLWNKDKM-UHFFFAOYSA-N

