
 CHEMBL1171207

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.7786   -2.4088    0.6010 C   0  0  0  0  0
    2.4334   -2.1102   -0.7164 C   0  0  0  0  0
    2.6609   -0.7814   -1.1101 C   0  0  0  0  0
    3.3353   -0.5100   -2.3040 C   0  0  0  0  0
    3.7451   -1.5696   -3.1285 C   0  0  0  0  0
    3.5232   -2.8889   -2.7422 C   0  0  0  0  0
    2.8754   -3.1577   -1.5364 C   0  0  0  0  0
    4.4837   -1.2919   -4.3366 N   0  0  0  0  0
    6.1670   -1.4931   -4.1458 S   0  0  0  0  0
    6.6395   -0.4223   -3.2929 O   0  0  0  0  0
    6.4667   -2.8803   -3.8665 O   0  0  0  0  0
    6.7383   -1.1643   -5.7969 C   0  0  0  0  0
    7.5719   -0.0697   -6.0451 C   0  0  0  0  0
    8.0382    0.1562   -7.3419 C   0  0  0  0  0
    7.6698   -0.7088   -8.3740 C   0  0  0  0  0
    6.8371   -1.8008   -8.1235 C   0  0  0  0  0
    6.3694   -2.0345   -6.8288 C   0  0  0  0  0
    8.2534   -0.4293   -9.9682 Cl  0  0  0  0  0
    3.5593    0.7561   -2.7999 O   0  0  0  0  0
    3.8049    1.8075   -1.9478 C   0  0  0  0  0
    4.7139    1.6951   -0.8874 C   0  0  0  0  0
    5.0208    2.8087   -0.1027 C   0  0  0  0  0
    4.4471    4.0462   -0.3895 C   0  0  0  0  0
    3.5653    4.1733   -1.4640 C   0  0  0  0  0
    3.2426    3.0573   -2.2537 C   0  0  0  0  0
    2.3149    3.2015   -3.4056 C   0  0  0  0  0
    1.6986    2.3210   -3.9762 O   0  0  0  0  0
    2.2219    4.4785   -3.8248 O   0  0  0  0  0
    0.9738   -1.6956    0.8053 H   0  0  0  0  0
    2.5192   -2.3535    1.4051 H   0  0  0  0  0
    1.3360   -3.4107    0.6037 H   0  0  0  0  0
    2.3053    0.0305   -0.4814 H   0  0  0  0  0
    3.8605   -3.7103   -3.3689 H   0  0  0  0  0
    2.7199   -4.1934   -1.2407 H   0  0  0  0  0
    4.3068   -0.3215   -4.6170 H   0  0  0  0  0
    7.8717    0.5998   -5.2414 H   0  0  0  0  0
    8.6933    1.0011   -7.5399 H   0  0  0  0  0
    6.5569   -2.4753   -8.9289 H   0  0  0  0  0
    5.7306   -2.8922   -6.6274 H   0  0  0  0  0
    5.2102    0.7496   -0.6804 H   0  0  0  0  0
    5.7249    2.7143    0.7208 H   0  0  0  0  0
    4.6991    4.9163    0.2121 H   0  0  0  0  0
    3.1402    5.1497   -1.6848 H   0  0  0  0  0
    1.6135    4.4252   -4.5920 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 32  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5  8  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>
CHEMBL1171207

>  <PubChem CID>
49798326

>  <Formula>
C20H16ClNO5S

>  <Molecular Weight>
417.860000

>  <IUPAC Name>
2-[2-[(4-chlorophenyl)sulfonylamino]-5-methylphenoxy]benzoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

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

>  <InChI Key>
PQFNRRBAVCCUKA-UHFFFAOYSA-N

