
 CHEMBL1171938

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.3267    3.3823   -0.1203 C   0  0  0  0  0
    4.3621    3.9697    0.6873 C   0  0  0  0  0
    3.0121    3.7061    0.4582 C   0  0  0  0  0
    2.5971    2.8750   -0.6031 C   0  0  0  0  0
    3.5759    2.2633   -1.3992 C   0  0  0  0  0
    4.9371    2.5213   -1.1469 C   0  0  0  0  0
    3.2902    1.3358   -2.5161 C   0  0  0  0  0
    4.0593    0.4871   -2.9348 O   0  0  0  0  0
    2.1203    1.5633   -3.1360 O   0  0  0  0  0
    1.2516    2.6266   -0.8543 O   0  0  0  0  0
    0.3672    3.6126   -0.4640 C   0  0  0  0  0
   -0.5737    3.3204    0.5374 C   0  0  0  0  0
   -1.3275    4.3540    1.1004 C   0  0  0  0  0
   -1.2047    5.6581    0.6187 C   0  0  0  0  0
   -0.3666    5.9258   -0.4622 C   0  0  0  0  0
    0.4064    4.9037   -1.0172 C   0  0  0  0  0
    1.3749    5.2929   -2.3957 Cl  0  0  0  0  0
   -0.8543    1.9836    0.9563 N   0  0  0  0  0
    0.0033    1.2650    2.2106 S   0  0  0  0  0
   -0.4303   -0.1173    2.2515 O   0  0  0  0  0
    1.4034    1.6042    2.1005 O   0  0  0  0  0
   -0.6353    2.0400    3.6760 C   0  0  0  0  0
    0.2251    2.7902    4.4857 C   0  0  0  0  0
   -0.2552    3.3485    5.6706 C   0  0  0  0  0
   -1.5874    3.1543    6.0372 C   0  0  0  0  0
   -2.4452    2.4035    5.2299 C   0  0  0  0  0
   -1.9687    1.8362    4.0449 C   0  0  0  0  0
   -2.1735    3.8369    7.5033 Cl  0  0  0  0  0
    6.3804    3.5827    0.0563 H   0  0  0  0  0
    4.6540    4.6267    1.5030 H   0  0  0  0  0
    2.2921    4.1527    1.1379 H   0  0  0  0  0
    5.7045    2.0524   -1.7607 H   0  0  0  0  0
    2.1285    0.9258   -3.8796 H   0  0  0  0  0
   -2.0398    4.1489    1.8960 H   0  0  0  0  0
   -1.7920    6.4600    1.0611 H   0  0  0  0  0
   -0.3152    6.9338   -0.8676 H   0  0  0  0  0
   -1.0014    1.3076    0.2042 H   0  0  0  0  0
    1.2701    2.9264    4.2142 H   0  0  0  0  0
    0.4150    3.9197    6.3086 H   0  0  0  0  0
   -3.4794    2.2465    5.5273 H   0  0  0  0  0
   -2.6293    1.2305    3.4281 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 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  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>
CHEMBL1171938

>  <PubChem CID>
49798325

>  <Formula>
C19H13Cl2NO5S

>  <Molecular Weight>
438.275000

>  <IUPAC Name>
2-[2-chloro-6-[(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=CC=C2Cl)NS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)O)OC2=C(C=CC=C2Cl)NS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H13Cl2NO5S/c20-12-8-10-13(11-9-12)28(25,26)22-16-6-3-5-15(21)18(16)27-17-7-2-1-4-14(17)19(23)24/h1-11,22H,(H,23,24)

>  <InChI Key>
SIQSPIJXICYYSX-UHFFFAOYSA-N

