
 CHEMBL1929548

 58 59  0  0  0  0  0  0  0  0999 V2000
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    6.0476   -5.7932   -5.8891 H   0  0  0  0  0
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   10.5450    3.7018    0.2964 H   0  0  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1929548

>  <PubChem CID>
11744126

>  <Formula>
C22H28F3NO3S

>  <Molecular Weight>
443.525000

>  <IUPAC Name>
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=S)N(C1C=CC(CC2=CC(=CC=C2)C(F)(F)F)O)CCCCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=S)N([C@H]1/C=C/[C@H](CC2=CC(=CC=C2)C(F)(F)F)O)CCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H28F3NO3S/c23-22(24,25)17-7-5-6-16(14-17)15-19(27)11-9-18-10-12-20(30)26(18)13-4-2-1-3-8-21(28)29/h5-7,9,11,14,18-19,27H,1-4,8,10,12-13,15H2,(H,28,29)/b11-9+/t18-,19+/m0/s1

>  <InChI Key>
SLVHGRRYWCUFLN-AYLUNBTKSA-N

