
 CHEMBL1169653

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.7078    8.1133   -2.9626 C   0  0  0  0  0
    1.2994    7.1924   -3.8221 C   0  0  0  0  0
    1.0453    5.8279   -3.6664 C   0  0  0  0  0
    0.1942    5.3650   -2.6524 C   0  0  0  0  0
   -0.3676    6.2933   -1.7619 C   0  0  0  0  0
   -0.1213    7.6668   -1.9343 C   0  0  0  0  0
   -1.1789    5.8942   -0.5967 C   0  0  0  0  0
   -0.9472    4.9984    0.1875 O   0  0  0  0  0
   -2.3016    6.6345   -0.5163 O   0  0  0  0  0
    0.0624    3.9933   -2.6200 O   0  0  0  0  0
   -1.1637    3.4151   -2.3750 C   0  0  0  0  0
   -1.1519    2.1687   -1.7194 C   0  0  0  0  0
   -2.3481    1.5606   -1.3463 C   0  0  0  0  0
   -3.5499    2.1678   -1.6903 C   0  0  0  0  0
   -3.5785    3.3537   -2.4184 C   0  0  0  0  0
   -2.3813    3.9744   -2.7788 C   0  0  0  0  0
   -4.7055    1.5912   -1.3340 F   0  0  0  0  0
    0.0956    1.5116   -1.4085 N   0  0  0  0  0
    0.7291    1.8692    0.1400 S   0  0  0  0  0
    1.7634    2.8633   -0.0505 O   0  0  0  0  0
   -0.3470    2.0079    1.0921 O   0  0  0  0  0
    1.5678    0.3406    0.5218 C   0  0  0  0  0
    2.5925   -0.1177   -0.3143 C   0  0  0  0  0
    3.2690   -1.2980    0.0092 C   0  0  0  0  0
    2.9267   -2.0005    1.1670 C   0  0  0  0  0
    1.9099   -1.5386    2.0027 C   0  0  0  0  0
    1.2251   -0.3647    1.6808 C   0  0  0  0  0
    3.7731   -3.4432    1.5706 Cl  0  0  0  0  0
    0.9055    9.1762   -3.0793 H   0  0  0  0  0
    1.9652    7.5347   -4.6108 H   0  0  0  0  0
    1.5196    5.1179   -4.3403 H   0  0  0  0  0
   -0.5589    8.3915   -1.2503 H   0  0  0  0  0
   -2.7757    6.2463    0.2499 H   0  0  0  0  0
   -2.3557    0.6256   -0.7978 H   0  0  0  0  0
   -4.5334    3.7923   -2.6911 H   0  0  0  0  0
   -2.4169    4.8991   -3.3482 H   0  0  0  0  0
    0.8069    1.8513   -2.0623 H   0  0  0  0  0
    2.8762    0.4368   -1.2050 H   0  0  0  0  0
    4.0655   -1.6600   -0.6350 H   0  0  0  0  0
    1.6512   -2.0820    2.9083 H   0  0  0  0  0
    0.4400   -0.0026    2.3422 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 34  1  0  0  0
 14 15  1  0  0  0
 14 17  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>
CHEMBL1169653

>  <PubChem CID>
49798292

>  <Formula>
C19H13ClFNO5S

>  <Molecular Weight>
421.823000

>  <IUPAC Name>
2-[2-[(4-chlorophenyl)sulfonylamino]-4-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=C(C=C2)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)F)NS(=O)(=O)C3=CC=C(C=C3)Cl

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

>  <InChI Key>
LEZFXNWLSJUDTJ-UHFFFAOYSA-N

