
 CHEMBL1170391

 44 46  0  0  0  0  0  0  0  0999 V2000
    4.1245   -0.2178    2.8052 C   0  0  0  0  0
    3.9186   -1.2136    1.8453 C   0  0  0  0  0
    2.9336   -1.0513    0.8587 C   0  0  0  0  0
    2.1884    0.1337    0.8137 C   0  0  0  0  0
    2.4037    1.1213    1.7754 C   0  0  0  0  0
    3.3655    0.9510    2.7691 C   0  0  0  0  0
    1.6702    2.2439    1.7930 F   0  0  0  0  0
    1.1309    0.3084   -0.1879 C   0  0  0  0  0
    0.3031   -0.5269   -0.5001 O   0  0  0  0  0
    1.1843    1.5146   -0.7765 O   0  0  0  0  0
    2.7591   -1.9867   -0.1399 O   0  0  0  0  0
    2.5748   -3.3071    0.2143 C   0  0  0  0  0
    3.0897   -4.2917   -0.6394 C   0  0  0  0  0
    2.9572   -5.6461   -0.3177 C   0  0  0  0  0
    2.2276   -6.0429    0.8094 C   0  0  0  0  0
    1.6633   -5.0546    1.6297 C   0  0  0  0  0
    1.8404   -3.6968    1.3392 C   0  0  0  0  0
    1.9738   -7.5067    1.0747 C   0  0  0  0  0
    2.0425   -7.8197    2.3982 F   0  0  0  0  0
    0.7406   -7.9023    0.6584 F   0  0  0  0  0
    2.8645   -8.3289    0.4531 F   0  0  0  0  0
    3.6989   -3.9440   -1.8826 N   0  0  0  0  0
    2.7830   -4.2261   -3.2845 S   0  0  0  0  0
    3.7431   -4.3038   -4.3630 O   0  0  0  0  0
    1.8451   -5.3061   -3.0508 O   0  0  0  0  0
    1.8757   -2.7212   -3.5124 C   0  0  0  0  0
    2.5703   -1.5593   -3.8689 C   0  0  0  0  0
    1.8590   -0.3923   -4.1521 C   0  0  0  0  0
    0.4649   -0.3968   -4.0862 C   0  0  0  0  0
   -0.2273   -1.5569   -3.7368 C   0  0  0  0  0
    0.4791   -2.7265   -3.4467 C   0  0  0  0  0
   -0.4065    1.0444   -4.4387 Cl  0  0  0  0  0
    4.8791   -0.3501    3.5779 H   0  0  0  0  0
    4.5340   -2.1098    1.8712 H   0  0  0  0  0
    3.5125    1.7324    3.5099 H   0  0  0  0  0
    0.4329    1.5149   -1.4071 H   0  0  0  0  0
    3.3631   -6.4038   -0.9879 H   0  0  0  0  0
    1.0606   -5.3410    2.4912 H   0  0  0  0  0
    1.3679   -2.9565    1.9799 H   0  0  0  0  0
    4.6592   -4.2525   -2.0322 H   0  0  0  0  0
    3.6553   -1.5647   -3.9423 H   0  0  0  0  0
    2.3947    0.5099   -4.4353 H   0  0  0  0  0
   -1.3135   -1.5585   -3.6898 H   0  0  0  0  0
   -0.0661   -3.6311   -3.1858 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 11  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 35  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 39  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>
CHEMBL1170391

>  <PubChem CID>
49798289

>  <Formula>
C20H12ClF4NO5S

>  <Molecular Weight>
489.822000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC(=C(C(=C1)F)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)F)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/C20H12ClF4NO5S/c21-12-5-7-13(8-6-12)32(29,30)26-15-10-11(20(23,24)25)4-9-16(15)31-17-3-1-2-14(22)18(17)19(27)28/h1-10,26H,(H,27,28)

>  <InChI Key>
FHDXWXJVGRMTTN-UHFFFAOYSA-N

