
 CHEMBL66136

 58 60  0  0  0  0  0  0  0  0999 V2000
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    6.6847    1.4048   -2.3494 N   0  0  0  0  0
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    0.9723    4.5304    2.0394 O   0  0  0  0  0
    3.7596   -1.3375   -0.8590 H   0  0  0  0  0
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   -0.3416   -1.4015   -0.2676 H   0  0  0  0  0
    0.8163    2.2198   -0.8591 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL66136

>  <PubChem CID>
19962396

>  <Formula>
C25H25ClFNO4S

>  <Molecular Weight>
489.986000

>  <IUPAC Name>
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C25H25ClFNO4S/c1-17(20-3-7-23(27)8-4-20)21-15-18(2-11-25(29)30)14-19(16-21)12-13-28-33(31,32)24-9-5-22(26)6-10-24/h3-10,14-17,28H,2,11-13H2,1H3,(H,29,30)

>  <InChI Key>
CYLOKPKEVQTTCD-UHFFFAOYSA-N

