
 CHEMBL117538

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.8231    2.5006   -2.2962 C   0  0  0  0  0
    4.3055    1.2932   -1.8320 C   0  0  0  0  0
    3.5467    1.2817   -0.6629 C   0  0  0  0  0
    3.2916    2.4960   -0.0406 C   0  0  0  0  0
    3.7744    3.6855   -0.4720 N   0  0  0  0  0
    4.5357    3.6574   -1.5875 C   0  0  0  0  0
    2.9760    0.1580   -0.1212 O   0  0  0  0  0
    3.7054   -1.0090   -0.1023 C   0  0  0  0  0
    5.0733   -1.0624    0.1705 C   0  0  0  0  0
    5.7464   -2.2913    0.1671 C   0  0  0  0  0
    5.0234   -3.4703   -0.0642 C   0  0  0  0  0
    3.6414   -3.4295   -0.2963 C   0  0  0  0  0
    2.9903   -2.1882   -0.3126 C   0  0  0  0  0
    2.8599   -4.6950   -0.5447 C   0  0  0  0  0
    3.2153   -5.3496   -1.8835 C   0  0  0  0  0
    2.1639   -6.3135   -2.2404 N   0  0  0  0  0
    2.0858   -6.8518   -3.8299 S   0  0  0  0  0
    3.4327   -6.8827   -4.3518 O   0  0  0  0  0
    1.2435   -8.0256   -3.8030 O   0  0  0  0  0
    1.1878   -5.5954   -4.7042 C   0  0  0  0  0
    1.1360   -5.6859   -6.1006 C   0  0  0  0  0
    0.4654   -4.7045   -6.8338 C   0  0  0  0  0
   -0.1384   -3.6363   -6.1705 C   0  0  0  0  0
   -0.0869   -3.5450   -4.7789 C   0  0  0  0  0
    0.5725   -4.5305   -4.0390 C   0  0  0  0  0
   -0.9519   -2.4199   -7.0748 Cl  0  0  0  0  0
    7.2436   -2.3302    0.3456 C   0  0  0  0  0
    7.9499   -2.0722   -0.9781 C   0  0  0  0  0
    9.4335   -2.0678   -0.7784 C   0  0  0  0  0
   10.1140   -1.1071   -0.4621 O   0  0  0  0  0
    9.9866   -3.2824   -0.9479 O   0  0  0  0  0
    5.4331    2.5396   -3.1918 H   0  0  0  0  0
    4.5004    0.3779   -2.3827 H   0  0  0  0  0
    2.6762    2.5452    0.8532 H   0  0  0  0  0
    4.9175    4.6216   -1.9114 H   0  0  0  0  0
    5.6265   -0.1485    0.3745 H   0  0  0  0  0
    5.5444   -4.4269   -0.0634 H   0  0  0  0  0
    1.9195   -2.1291   -0.4949 H   0  0  0  0  0
    1.7852   -4.4723   -0.5134 H   0  0  0  0  0
    3.0380   -5.3992    0.2783 H   0  0  0  0  0
    4.1758   -5.8711   -1.8020 H   0  0  0  0  0
    3.3021   -4.5864   -2.6645 H   0  0  0  0  0
    1.9416   -7.0586   -1.5800 H   0  0  0  0  0
    1.6124   -6.5168   -6.6177 H   0  0  0  0  0
    0.4197   -4.7770   -7.9178 H   0  0  0  0  0
   -0.5590   -2.7102   -4.2665 H   0  0  0  0  0
    0.5938   -4.4509   -2.9564 H   0  0  0  0  0
    7.5466   -3.3007    0.7583 H   0  0  0  0  0
    7.5430   -1.5856    1.0944 H   0  0  0  0  0
    7.6657   -1.1031   -1.4076 H   0  0  0  0  0
    7.6874   -2.8260   -1.7308 H   0  0  0  0  0
   10.9428   -3.1361   -0.7866 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117538

>  <PubChem CID>
10551940

>  <Formula>
C22H21ClN2O5S

>  <Molecular Weight>
460.929000

>  <IUPAC Name>
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CN=C1)OC2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O

>  <Isomeric SMILES>
C1=CC(=CN=C1)OC2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H21ClN2O5S/c23-18-4-6-21(7-5-18)31(28,29)25-11-9-17-12-16(3-8-22(26)27)13-20(14-17)30-19-2-1-10-24-15-19/h1-2,4-7,10,12-15,25H,3,8-9,11H2,(H,26,27)

>  <InChI Key>
HWVYQQTUUJCMIV-UHFFFAOYSA-N

