
 CHEMBL1171761

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.4924   -0.3720   -2.6044 C   0  0  0  0  0
    3.5412   -0.4911   -1.5314 C   0  0  0  0  0
    3.6374   -1.6518   -0.7346 C   0  0  0  0  0
    4.6199   -1.7270    0.2662 C   0  0  0  0  0
    5.4818   -0.6452    0.4835 C   0  0  0  0  0
    5.3617    0.5142   -0.2813 C   0  0  0  0  0
    4.3933    0.5933   -1.2795 C   0  0  0  0  0
    4.7747   -2.8902    1.0905 N   0  0  0  0  0
    5.9666   -4.0019    0.6276 S   0  0  0  0  0
    6.3804   -3.7629   -0.7376 O   0  0  0  0  0
    6.9104   -4.0527    1.7266 O   0  0  0  0  0
    5.0455   -5.5241    0.6745 C   0  0  0  0  0
    4.9398   -6.3112   -0.4756 C   0  0  0  0  0
    4.2066   -7.4996   -0.4280 C   0  0  0  0  0
    3.5891   -7.8890    0.7620 C   0  0  0  0  0
    3.7041   -7.1070    1.9124 C   0  0  0  0  0
    4.4375   -5.9201    1.8728 C   0  0  0  0  0
    2.6539   -9.3325    0.8051 Cl  0  0  0  0  0
    2.7856   -2.6693   -1.0896 O   0  0  0  0  0
    2.0753   -3.4247   -0.1909 C   0  0  0  0  0
    1.7103   -4.6711   -0.7281 C   0  0  0  0  0
    0.9701   -5.5942    0.0116 C   0  0  0  0  0
    0.5876   -5.2888    1.3115 C   0  0  0  0  0
    0.9200   -4.0484    1.8541 C   0  0  0  0  0
    1.6439   -3.1059    1.1000 C   0  0  0  0  0
    1.8253   -1.7821    1.7146 C   0  0  0  0  0
    1.4892   -0.7101    1.2559 O   0  0  0  0  0
    2.4114   -1.8824    2.9266 O   0  0  0  0  0
    2.4319   -1.2893   -3.1993 H   0  0  0  0  0
    2.7257    0.4414   -3.2997 H   0  0  0  0  0
    1.5167   -0.1700   -2.1515 H   0  0  0  0  0
    6.2545   -0.6939    1.2461 H   0  0  0  0  0
    6.0257    1.3569   -0.1045 H   0  0  0  0  0
    4.3084    1.5052   -1.8674 H   0  0  0  0  0
    4.9443   -2.6435    2.0683 H   0  0  0  0  0
    5.4123   -6.0053   -1.4061 H   0  0  0  0  0
    4.1124   -8.1106   -1.3223 H   0  0  0  0  0
    3.2137   -7.4080    2.8341 H   0  0  0  0  0
    4.5189   -5.3069    2.7669 H   0  0  0  0  0
    2.0149   -4.9266   -1.7419 H   0  0  0  0  0
    0.7065   -6.5538   -0.4267 H   0  0  0  0  0
    0.0216   -6.0093    1.8963 H   0  0  0  0  0
    0.5909   -3.8047    2.8621 H   0  0  0  0  0
    2.4508   -0.9495    3.2297 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1171761

>  <PubChem CID>
49798324

>  <Formula>
C20H16ClNO5S

>  <Molecular Weight>
417.860000

>  <IUPAC Name>
2-[2-[(4-chlorophenyl)sulfonylamino]-6-methylphenoxy]benzoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)OC3=CC=CC=C3C(=O)O

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)OC3=CC=CC=C3C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H16ClNO5S/c1-13-5-4-7-17(22-28(25,26)15-11-9-14(21)10-12-15)19(13)27-18-8-3-2-6-16(18)20(23)24/h2-12,22H,1H3,(H,23,24)

>  <InChI Key>
NGFFIJQHBMXVTF-UHFFFAOYSA-N

