
 CHEMBL65779

 56 58  0  0  0  0  0  0  0  0999 V2000
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   -6.5230   -0.1830    3.7964 C   0  0  0  0  0
   -7.3666   -1.3686    3.5729 N   0  0  0  0  0
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   -9.1051   -0.0383    2.0073 C   0  0  0  0  0
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   -9.5952    2.1431    1.1075 C   0  0  0  0  0
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   -9.0478    2.8428   -1.4425 Cl  0  0  0  0  0
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   -7.0258   -5.7021    0.5869 O   0  0  0  0  0
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   -4.4461    1.1561   -1.5719 H   0  0  0  0  0
   -4.7066    3.6118   -1.3593 H   0  0  0  0  0
   -1.3101    3.7814    1.2443 H   0  0  0  0  0
   -1.0123    1.3249    1.0496 H   0  0  0  0  0
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   -4.7205   -3.2817    3.8007 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7 32  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
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 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65779

>  <PubChem CID>
19962351

>  <Formula>
C24H23ClFNO5S

>  <Molecular Weight>
491.958000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC=C1C(C2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O)O)F

>  <Isomeric SMILES>
C1=CC(=CC=C1C(C2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O)O)F

>  <InChI Std. ID>
InChI=1S/C24H23ClFNO5S/c25-20-4-8-22(9-5-20)33(31,32)27-12-11-17-13-16(1-10-23(28)29)14-19(15-17)24(30)18-2-6-21(26)7-3-18/h2-9,13-15,24,27,30H,1,10-12H2,(H,28,29)

>  <InChI Key>
GDUHKNXVKCKPIA-UHFFFAOYSA-N

