
 CHEMBL1171760

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.9351    7.2665    1.3664 C   0  0  0  0  0
    1.8717    7.1983   -0.0232 C   0  0  0  0  0
    1.4754    6.0157   -0.6527 C   0  0  0  0  0
    1.1045    4.8995    0.1091 C   0  0  0  0  0
    1.1837    4.9620    1.5105 C   0  0  0  0  0
    1.5988    6.1502    2.1326 C   0  0  0  0  0
    0.8579    3.7705    2.3343 C   0  0  0  0  0
    0.8717    2.6061    1.9872 O   0  0  0  0  0
    0.4925    4.1108    3.5871 O   0  0  0  0  0
    0.7539    3.6984   -0.4632 O   0  0  0  0  0
    0.0141    3.6591   -1.6232 C   0  0  0  0  0
    0.3054    2.6075   -2.5100 C   0  0  0  0  0
   -0.4185    2.4603   -3.6922 C   0  0  0  0  0
   -1.4577    3.3452   -3.9695 C   0  0  0  0  0
   -1.7792    4.3694   -3.0768 C   0  0  0  0  0
   -1.0510    4.5215   -1.8935 C   0  0  0  0  0
   -2.3683    3.1649   -5.4192 Cl  0  0  0  0  0
    1.3935    1.7059   -2.2167 N   0  0  0  0  0
    2.8243    2.0660   -3.0706 S   0  0  0  0  0
    2.5823    1.9505   -4.4920 O   0  0  0  0  0
    3.3823    3.2677   -2.4904 O   0  0  0  0  0
    3.8532    0.6946   -2.5999 C   0  0  0  0  0
    4.9852    0.9062   -1.8069 C   0  0  0  0  0
    5.7908   -0.1801   -1.4575 C   0  0  0  0  0
    5.4618   -1.4620   -1.9024 C   0  0  0  0  0
    4.3352   -1.6697   -2.6997 C   0  0  0  0  0
    3.5266   -0.5876   -3.0550 C   0  0  0  0  0
    6.4563   -2.7966   -1.4661 Cl  0  0  0  0  0
    2.2627    8.1817    1.8540 H   0  0  0  0  0
    2.1497    8.0639   -0.6220 H   0  0  0  0  0
    1.4797    5.9739   -1.7389 H   0  0  0  0  0
    1.6795    6.2090    3.2166 H   0  0  0  0  0
    0.2744    3.2536    4.0094 H   0  0  0  0  0
   -0.1779    1.6599   -4.3868 H   0  0  0  0  0
   -2.6017    5.0473   -3.2943 H   0  0  0  0  0
   -1.3292    5.3052   -1.1954 H   0  0  0  0  0
    1.6067    1.7485   -1.2130 H   0  0  0  0  0
    5.2511    1.9044   -1.4646 H   0  0  0  0  0
    6.6739   -0.0216   -0.8428 H   0  0  0  0  0
    4.0857   -2.6686   -3.0495 H   0  0  0  0  0
    2.6530   -0.7463   -3.6842 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>
CHEMBL1171760

>  <PubChem CID>
49798323

>  <Formula>
C19H13Cl2NO5S

>  <Molecular Weight>
438.275000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C19H13Cl2NO5S/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>
UJVMKYVBFDLEFW-UHFFFAOYSA-N

