
 CHEMBL1169652

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.5334   -0.3009   -3.7786 C   0  0  0  0  0
    0.7968    1.0582   -3.9198 C   0  0  0  0  0
    0.4735    1.9429   -2.8903 C   0  0  0  0  0
   -0.1499    1.4769   -1.7223 C   0  0  0  0  0
   -0.3339    0.0949   -1.5408 C   0  0  0  0  0
   -0.0112   -0.7840   -2.5882 C   0  0  0  0  0
   -0.8301   -0.4433   -0.2419 C   0  0  0  0  0
   -1.3141    0.1693    0.6891 O   0  0  0  0  0
   -0.5976   -1.7672   -0.1292 O   0  0  0  0  0
   -0.5875    2.3154   -0.7229 O   0  0  0  0  0
   -0.8658    3.6357   -0.9824 C   0  0  0  0  0
   -1.7668    4.1060   -1.9534 C   0  0  0  0  0
   -2.0023    5.4814   -2.0664 C   0  0  0  0  0
   -1.3417    6.3862   -1.2279 C   0  0  0  0  0
   -0.4606    5.9140   -0.2519 C   0  0  0  0  0
   -0.2344    4.5425   -0.1233 C   0  0  0  0  0
   -1.5637    7.7956   -1.3741 C   0  0  0  0  0
   -1.7252    8.9357   -1.5037 N   0  0  0  0  0
   -2.5140    3.2420   -2.8306 N   0  0  0  0  0
   -4.0280    2.7395   -2.2331 S   0  0  0  0  0
   -3.8310    1.4379   -1.6378 O   0  0  0  0  0
   -4.6772    3.8303   -1.5382 O   0  0  0  0  0
   -4.8869    2.4978   -3.7762 C   0  0  0  0  0
   -5.5542    3.5741   -4.3698 C   0  0  0  0  0
   -6.2294    3.3824   -5.5778 C   0  0  0  0  0
   -6.2375    2.1217   -6.1772 C   0  0  0  0  0
   -5.5808    1.0459   -5.5775 C   0  0  0  0  0
   -4.9049    1.2296   -4.3689 C   0  0  0  0  0
   -7.0675    1.8905   -7.6662 Cl  0  0  0  0  0
    0.7770   -0.9902   -4.5841 H   0  0  0  0  0
    1.2543    1.4322   -4.8339 H   0  0  0  0  0
    0.7019    2.9975   -3.0247 H   0  0  0  0  0
   -0.1762   -1.8542   -2.4830 H   0  0  0  0  0
   -0.8973   -1.9688    0.7828 H   0  0  0  0  0
   -2.7056    5.8463   -2.8128 H   0  0  0  0  0
    0.0478    6.6052    0.4189 H   0  0  0  0  0
    0.4349    4.1756    0.6525 H   0  0  0  0  0
   -2.0057    2.3771   -3.0176 H   0  0  0  0  0
   -5.5542    4.5561   -3.9008 H   0  0  0  0  0
   -6.7486    4.2163   -6.0443 H   0  0  0  0  0
   -5.5968    0.0639   -6.0440 H   0  0  0  0  0
   -4.4029    0.3859   -3.9009 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  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 33  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 34  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 19  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 17 18  3  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 39  1  0  0  0
 25 26  2  0  0  0
 25 40  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 41  1  0  0  0
 28 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1169652

>  <PubChem CID>
49798291

>  <Formula>
C20H13ClN2O5S

>  <Molecular Weight>
428.843000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

>  <InChI Std. ID>
InChI=1S/C20H13ClN2O5S/c21-14-6-8-15(9-7-14)29(26,27)23-17-11-13(12-22)5-10-19(17)28-18-4-2-1-3-16(18)20(24)25/h1-11,23H,(H,24,25)

>  <InChI Key>
LBRSBMPJWFLCEE-UHFFFAOYSA-N

