
 CHEMBL1171758

 41 43  0  0  0  0  0  0  0  0999 V2000
    4.2578    2.7104    1.0547 C   0  0  0  0  0
    3.2505    2.0920    1.7933 C   0  0  0  0  0
    2.2027    2.8503    2.3160 C   0  0  0  0  0
    2.1592    4.2334    2.1038 C   0  0  0  0  0
    3.2072    4.8704    1.4213 C   0  0  0  0  0
    4.2412    4.0949    0.8727 C   0  0  0  0  0
    3.2752    6.3450    1.3196 C   0  0  0  0  0
    2.8487    7.1520    2.1217 O   0  0  0  0  0
    3.8798    6.7408    0.1836 O   0  0  0  0  0
    1.0743    4.8818    2.6468 O   0  0  0  0  0
    0.2247    5.5813    1.8078 C   0  0  0  0  0
    0.1542    5.4043    0.4191 C   0  0  0  0  0
   -0.7061    6.1965   -0.3464 C   0  0  0  0  0
   -1.5181    7.1471    0.2676 C   0  0  0  0  0
   -1.4923    7.2917    1.6542 C   0  0  0  0  0
   -0.6331    6.5063    2.4257 C   0  0  0  0  0
   -0.6651    6.6235    3.8509 N   0  0  0  0  0
   -2.0226    6.0679    4.6877 S   0  0  0  0  0
   -1.7460    6.2983    6.0910 O   0  0  0  0  0
   -3.2307    6.5770    4.0747 O   0  0  0  0  0
   -2.0170    4.2991    4.4405 C   0  0  0  0  0
   -1.7324    3.4529    5.5195 C   0  0  0  0  0
   -1.7883    2.0676    5.3481 C   0  0  0  0  0
   -2.1192    1.5359    4.1018 C   0  0  0  0  0
   -2.4195    2.3774    3.0300 C   0  0  0  0  0
   -2.3881    3.7637    3.2021 C   0  0  0  0  0
   -2.1738   -0.1710    3.8894 Cl  0  0  0  0  0
    5.0696    2.1173    0.6372 H   0  0  0  0  0
    3.2822    1.0178    1.9635 H   0  0  0  0  0
    1.4170    2.3623    2.8883 H   0  0  0  0  0
    5.0495    4.5649    0.3164 H   0  0  0  0  0
    3.8427    7.7196    0.2300 H   0  0  0  0  0
    0.7628    4.6637   -0.0918 H   0  0  0  0  0
   -0.7381    6.0748   -1.4268 H   0  0  0  0  0
   -2.1797    7.7706   -0.3281 H   0  0  0  0  0
   -2.1412    8.0243    2.1286 H   0  0  0  0  0
    0.2096    6.3881    4.3223 H   0  0  0  0  0
   -1.4938    3.8588    6.5009 H   0  0  0  0  0
   -1.5845    1.4111    6.1903 H   0  0  0  0  0
   -2.6909    1.9599    2.0631 H   0  0  0  0  0
   -2.6615    4.4122    2.3734 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  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 31  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 32  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 33  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
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1171758

>  <PubChem CID>
49798264

>  <Formula>
C19H14ClNO5S

>  <Molecular Weight>
403.833000

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

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=O)O)OC2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)O)OC2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H14ClNO5S/c20-13-9-11-14(12-10-13)27(24,25)21-16-6-2-4-8-18(16)26-17-7-3-1-5-15(17)19(22)23/h1-12,21H,(H,22,23)

>  <InChI Key>
IKYXYVLOGJLJTF-UHFFFAOYSA-N

