
 CHEMBL62666

 55 57  0  0  0  0  0  0  0  0999 V2000
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   -2.3129    4.7063   -3.1463 N   0  0  0  0  0
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   -6.1530    3.5780   -5.6189 C   0  0  0  0  0
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   -9.7224    3.1531    0.1243 O   0  0  0  0  0
   -9.8982    1.7967   -1.6362 O   0  0  0  0  0
   -4.8056   -3.4514   -4.1292 F   0  0  0  0  0
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   -2.8291   -1.7950   -4.4271 H   0  0  0  0  0
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   -1.7614    0.0089   -0.1383 H   0  0  0  0  0
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   -3.6041    6.0002   -2.0949 H   0  0  0  0  0
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   -4.1020    2.9190   -5.5704 H   0  0  0  0  0
   -6.5260    2.6216   -5.9772 H   0  0  0  0  0
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  -10.8286    2.0120   -1.4154 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  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
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 20 21  2  0  0  0
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 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62666

>  <PubChem CID>
9891134

>  <Formula>
C24H23ClFNO4S

>  <Molecular Weight>
475.959000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC=C1CC2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O)F

>  <Isomeric SMILES>
C1=CC(=CC=C1CC2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O)F

>  <InChI Std. ID>
InChI=1S/C24H23ClFNO4S/c25-21-4-8-23(9-5-21)32(30,31)27-12-11-19-14-18(3-10-24(28)29)15-20(16-19)13-17-1-6-22(26)7-2-17/h1-2,4-9,14-16,27H,3,10-13H2,(H,28,29)

>  <InChI Key>
BSVIXLYGOXFRAH-UHFFFAOYSA-N

