
 CHEMBL570005

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.4029   -1.2392   -1.1214 C   0  0  0  0  0
    5.4451   -0.6972   -0.1598 C   0  0  0  0  0
    5.5827    0.7410   -0.2613 N   0  0  0  0  0
    4.7111    1.5961    0.3766 C   0  0  0  0  0
    3.7635    1.2246    1.0602 O   0  0  0  0  0
    4.9571    3.0504    0.1871 C   0  0  0  0  0
    3.8589    3.9205    0.2271 C   0  0  0  0  0
    4.0565    5.2959    0.1059 C   0  0  0  0  0
    5.3566    5.8034   -0.0483 C   0  0  0  0  0
    6.4488    4.9360   -0.1164 C   0  0  0  0  0
    6.2514    3.5604    0.0146 C   0  0  0  0  0
    5.6157    7.1444   -0.2166 O   0  0  0  0  0
    5.3523    7.9821    0.8446 C   0  0  0  0  0
    4.9310    9.2687    0.5177 C   0  0  0  0  0
    4.6235   10.1836    1.5276 C   0  0  0  0  0
    4.7531    9.8405    2.8856 C   0  0  0  0  0
    5.2064    8.5483    3.1947 C   0  0  0  0  0
    5.5056    7.6258    2.1841 C   0  0  0  0  0
    4.3832   10.8732    3.9484 C   0  0  0  0  0
    4.2459   10.3193    5.3734 C   0  0  0  0  0
    5.2936   12.0975    3.8997 C   0  0  0  0  0
    5.3689   12.8958    2.9752 O   0  0  0  0  0
    6.0637   12.2797    4.9878 O   0  0  0  0  0
    2.9120    6.1520    0.0448 N   0  0  0  0  0
    2.2922    6.4708   -1.5064 S   0  0  0  0  0
    1.6318    7.7559   -1.4000 O   0  0  0  0  0
    3.3260    6.2576   -2.4917 O   0  0  0  0  0
    0.9991    5.2616   -1.6344 C   0  0  0  0  0
    0.9811    4.2212   -2.5652 C   0  0  0  0  0
   -0.1286    3.3628   -2.6127 C   0  0  0  0  0
   -1.2010    3.5391   -1.7398 C   0  0  0  0  0
   -1.1843    4.5676   -0.8052 C   0  0  0  0  0
   -0.0899    5.4307   -0.7557 C   0  0  0  0  0
   -2.5539    2.4816   -1.8214 Cl  0  0  0  0  0
    2.2403    3.8666   -3.6869 Cl  0  0  0  0  0
    4.3506   -2.3300   -1.0497 H   0  0  0  0  0
    4.6487   -0.9735   -2.1549 H   0  0  0  0  0
    3.4105   -0.8346   -0.8998 H   0  0  0  0  0
    6.4248   -1.1315   -0.3820 H   0  0  0  0  0
    5.1785   -0.9596    0.8697 H   0  0  0  0  0
    6.2075    1.1052   -0.9680 H   0  0  0  0  0
    2.8579    3.5188    0.3636 H   0  0  0  0  0
    7.4491    5.3341   -0.2606 H   0  0  0  0  0
    7.1176    2.9034    0.0062 H   0  0  0  0  0
    4.8286    9.5610   -0.5253 H   0  0  0  0  0
    4.2859   11.1790    1.2399 H   0  0  0  0  0
    5.3369    8.2274    4.2252 H   0  0  0  0  0
    5.8606    6.6390    2.4652 H   0  0  0  0  0
    3.3803   11.2466    3.6922 H   0  0  0  0  0
    5.2007    9.9481    5.7619 H   0  0  0  0  0
    3.5215    9.4994    5.4109 H   0  0  0  0  0
    3.8986   11.0998    6.0594 H   0  0  0  0  0
    6.5708   13.0920    4.7805 H   0  0  0  0  0
    3.0056    7.0424    0.5389 H   0  0  0  0  0
   -0.1592    2.5519   -3.3391 H   0  0  0  0  0
   -2.0181    4.7090   -0.1217 H   0  0  0  0  0
   -0.0914    6.2448   -0.0302 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 56  1  0  0  0
 33 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL570005

>  <PubChem CID>
45486025

>  <Formula>
C24H22Cl2N2O6S

>  <Molecular Weight>
537.408000

>  <IUPAC Name>
2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]propanoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C24H22Cl2N2O6S/c1-3-27-23(29)16-6-10-21(34-18-8-4-15(5-9-18)14(2)24(30)31)20(12-16)28-35(32,33)22-11-7-17(25)13-19(22)26/h4-14,28H,3H2,1-2H3,(H,27,29)(H,30,31)

>  <InChI Key>
CBFAHUUVLLYQRP-UHFFFAOYSA-N

