
 CHEMBL65378

 54 56  0  0  0  0  0  0  0  0999 V2000
   -5.9412    1.6639    5.1290 C   0  0  0  0  0
   -4.6651    1.2631    5.5298 C   0  0  0  0  0
   -3.5463    1.9878    5.1147 C   0  0  0  0  0
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   -6.0810    2.7872    4.3086 C   0  0  0  0  0
   -7.6964    3.2969    3.7791 S   0  0  0  0  0
   -8.6602    2.7571    4.7120 O   0  0  0  0  0
   -7.6539    4.7038    3.4505 O   0  0  0  0  0
   -7.8774    2.4203    2.3554 N   0  0  0  0  0
   -7.2819    2.9712    1.1265 C   0  0  0  0  0
   -7.4705    1.9971   -0.0441 C   0  0  0  0  0
   -8.9223    1.7408   -0.3826 C   0  0  0  0  0
   -9.4434    0.4416   -0.3234 C   0  0  0  0  0
  -10.7987    0.1980   -0.5853 C   0  0  0  0  0
  -11.6334    1.2773   -0.9130 C   0  0  0  0  0
  -11.1292    2.5817   -0.9932 C   0  0  0  0  0
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  -12.0379    3.7480   -1.3013 C   0  0  0  0  0
  -12.6711    3.6623   -2.6871 C   0  0  0  0  0
  -13.4735    4.8990   -2.9756 C   0  0  0  0  0
  -13.8839    5.7184   -2.1724 O   0  0  0  0  0
  -13.7528    5.0281   -4.2871 O   0  0  0  0  0
  -11.3479   -1.2108   -0.5262 C   0  0  0  0  0
  -12.4393   -1.4132    0.4979 C   0  0  0  0  0
  -13.7217   -1.8079    0.1054 C   0  0  0  0  0
  -14.6896   -1.9920    1.0811 C   0  0  0  0  0
  -14.4705   -1.8145    2.4005 N   0  0  0  0  0
  -13.2266   -1.4334    2.7607 C   0  0  0  0  0
  -12.1917   -1.2269    1.8616 C   0  0  0  0  0
   -1.9742    1.4778    5.5918 Cl  0  0  0  0  0
   -6.8132    1.0993    5.4528 H   0  0  0  0  0
   -4.5492    0.3870    6.1629 H   0  0  0  0  0
   -2.8176    3.6891    3.9997 H   0  0  0  0  0
   -5.0758    4.4211    3.2999 H   0  0  0  0  0
   -8.8224    2.0371    2.2785 H   0  0  0  0  0
   -6.2097    3.1310    1.2754 H   0  0  0  0  0
   -7.7442    3.9366    0.8966 H   0  0  0  0  0
   -6.9694    1.0502    0.1944 H   0  0  0  0  0
   -6.9730    2.3965   -0.9364 H   0  0  0  0  0
   -8.7902   -0.3885   -0.0592 H   0  0  0  0  0
  -12.6918    1.0978   -1.0939 H   0  0  0  0  0
   -9.3730    3.8111   -0.8001 H   0  0  0  0  0
  -11.4752    4.6874   -1.2181 H   0  0  0  0  0
  -12.8136    3.7980   -0.5262 H   0  0  0  0  0
  -13.3399    2.7983   -2.7638 H   0  0  0  0  0
  -11.8873    3.5672   -3.4474 H   0  0  0  0  0
  -14.2813    5.8525   -4.3374 H   0  0  0  0  0
  -10.5447   -1.9273   -0.3096 H   0  0  0  0  0
  -11.7103   -1.4723   -1.5291 H   0  0  0  0  0
  -13.9710   -1.9704   -0.9378 H   0  0  0  0  0
  -15.6982   -2.2973    0.8173 H   0  0  0  0  0
  -13.0762   -1.2931    3.8274 H   0  0  0  0  0
  -11.2156   -0.9202    2.2226 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 31  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
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 12 40  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 19  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
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 29 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65378

>  <PubChem CID>
19711412

>  <Formula>
C23H23ClN2O4S

>  <Molecular Weight>
458.957000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC=C1S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CC=NC=C3)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CC=NC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C23H23ClN2O4S/c24-21-2-4-22(5-3-21)31(29,30)26-12-9-19-14-18(1-6-23(27)28)15-20(16-19)13-17-7-10-25-11-8-17/h2-5,7-8,10-11,14-16,26H,1,6,9,12-13H2,(H,27,28)

>  <InChI Key>
IZHQWOYBPUZTDX-UHFFFAOYSA-N

