
 CHEMBL1171586

 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.2467    0.4739   -5.8340 C   0  0  0  0  0
   -1.6129    1.7094   -5.9612 C   0  0  0  0  0
   -0.4753    1.9970   -5.2026 C   0  0  0  0  0
    0.0147    1.0603   -4.2825 C   0  0  0  0  0
   -0.6244   -0.1812   -4.1579 C   0  0  0  0  0
   -1.7481   -0.4761   -4.9421 C   0  0  0  0  0
   -0.1368   -1.2310   -3.2419 C   0  0  0  0  0
   -0.1037   -2.4250   -3.4824 O   0  0  0  0  0
    0.1942   -0.7328   -2.0407 O   0  0  0  0  0
    1.1905    1.2657   -3.5972 O   0  0  0  0  0
    1.4264    2.4871   -3.0048 C   0  0  0  0  0
    2.7505    2.9492   -2.9982 C   0  0  0  0  0
    3.0730    4.1610   -2.3801 C   0  0  0  0  0
    2.0718    4.9371   -1.7764 C   0  0  0  0  0
    0.7508    4.4592   -1.7729 C   0  0  0  0  0
    0.4317    3.2345   -2.3679 C   0  0  0  0  0
    2.3994    6.2614   -1.1297 C   0  0  0  0  0
    1.7312    7.2959   -1.7112 F   0  0  0  0  0
    2.0720    6.2968    0.1901 F   0  0  0  0  0
    3.7198    6.5873   -1.1998 F   0  0  0  0  0
    3.8047    2.1410   -3.5490 N   0  0  0  0  0
    4.5396    1.1021   -2.4146 S   0  0  0  0  0
    5.7086    1.8072   -1.9317 O   0  0  0  0  0
    3.5606    0.5448   -1.5089 O   0  0  0  0  0
    5.0893   -0.2015   -3.4894 C   0  0  0  0  0
    6.3843   -0.1661   -4.0168 C   0  0  0  0  0
    6.8079   -1.1924   -4.8632 C   0  0  0  0  0
    5.9437   -2.2473   -5.1628 C   0  0  0  0  0
    4.6589   -2.2904   -4.6191 C   0  0  0  0  0
    4.2268   -1.2648   -3.7758 C   0  0  0  0  0
    6.4699   -3.5050   -6.2121 Cl  0  0  0  0  0
   -3.1211    0.2451   -6.4390 H   0  0  0  0  0
   -1.9932    2.4434   -6.6681 H   0  0  0  0  0
    0.0316    2.9467   -5.3510 H   0  0  0  0  0
   -2.2334   -1.4466   -4.8591 H   0  0  0  0  0
    0.5258   -1.4918   -1.5186 H   0  0  0  0  0
    4.1072    4.5008   -2.3535 H   0  0  0  0  0
   -0.0369    5.0373   -1.2897 H   0  0  0  0  0
   -0.5913    2.8697   -2.3172 H   0  0  0  0  0
    4.5490    2.7227   -3.9366 H   0  0  0  0  0
    7.0640    0.6490   -3.7783 H   0  0  0  0  0
    7.8100   -1.1663   -5.2840 H   0  0  0  0  0
    3.9903   -3.1169   -4.8484 H   0  0  0  0  0
    3.2243   -1.2979   -3.3537 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  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 35  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 36  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 21  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 41  1  0  0  0
 27 28  2  0  0  0
 27 42  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 43  1  0  0  0
 30 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1171586

>  <PubChem CID>
19430534

>  <Formula>
C20H13ClF3NO5S

>  <Molecular Weight>
471.831000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C20H13ClF3NO5S/c21-13-6-8-14(9-7-13)31(28,29)25-16-11-12(20(22,23)24)5-10-18(16)30-17-4-2-1-3-15(17)19(26)27/h1-11,25H,(H,26,27)

>  <InChI Key>
IWSNTIDXIKYXSU-UHFFFAOYSA-N

