
 CHEMBL116196

 54 56  0  0  0  0  0  0  0  0999 V2000
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    3.8294   -2.6436    0.9192 N   0  0  0  0  0
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   12.2191    0.0847   -3.9306 C   0  0  0  0  0
   11.8682   -0.2004   -2.6143 C   0  0  0  0  0
    4.5463   -7.6734    4.6771 H   0  0  0  0  0
    3.5207   -5.9055    6.0830 H   0  0  0  0  0
    2.8758   -3.7336    5.0741 H   0  0  0  0  0
    4.2447   -5.1424    1.2237 H   0  0  0  0  0
    4.9114   -7.2859    2.2553 H   0  0  0  0  0
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    9.5477   -5.8488   -2.3466 H   0  0  0  0  0
   11.0349   -8.8202   -1.6139 H   0  0  0  0  0
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    9.5642    0.6988   -0.3412 H   0  0  0  0  0
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  1  2  2  0  0  0
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  3  4  2  0  0  0
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  4  5  1  0  0  0
  4  7  1  0  0  0
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  7  9  2  0  0  0
  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL116196

>  <PubChem CID>
10764803

>  <Formula>
C23H24N2O4S

>  <Molecular Weight>
424.515000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H24N2O4S/c26-23(27)9-8-18-13-19(15-21(14-18)16-20-5-4-11-24-17-20)10-12-25-30(28,29)22-6-2-1-3-7-22/h1-7,11,13-15,17,25H,8-10,12,16H2,(H,26,27)

>  <InChI Key>
ITVKVHZSOCJLEY-UHFFFAOYSA-N

