
 CHEMBL117294

 57 59  0  0  0  0  0  0  0  0999 V2000
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   -1.6151   -6.5361    4.2979 Cl  0  0  0  0  0
    2.3040   -0.9356    2.6963 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL117294

>  <PubChem CID>
10576417

>  <Formula>
C24H25ClN2O4S

>  <Molecular Weight>
472.984000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CCC1=CC(=CC(=C1)CCC(=O)O)CC2=CN=CC=C2)S(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CN(CCC1=CC(=CC(=C1)CCC(=O)O)CC2=CN=CC=C2)S(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C24H25ClN2O4S/c1-27(32(30,31)23-7-5-22(25)6-8-23)12-10-19-13-18(4-9-24(28)29)14-21(15-19)16-20-3-2-11-26-17-20/h2-3,5-8,11,13-15,17H,4,9-10,12,16H2,1H3,(H,28,29)

>  <InChI Key>
FPQAOWGFSPHQGL-UHFFFAOYSA-N

