
 CHEMBL1929542

 54 55  0  0  0  0  0  0  0  0999 V2000
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   -0.8110   -1.4944   -1.4231 C   0  0  0  0  0
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   -3.9995    0.7902   -2.7351 O   0  0  0  0  0
   -6.1090    1.5138   -2.6337 O   0  0  0  0  0
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   -0.4181   -0.2829    4.7339 C   0  0  0  0  0
    0.6464   -0.5859    5.5952 C   0  0  0  0  0
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   -0.6692   -3.6907   -1.2215 H   0  0  0  0  0
   -0.6860   -3.0827   -2.8922 H   0  0  0  0  0
   -1.7701   -1.2792   -1.9106 H   0  0  0  0  0
   -1.2328    0.8397   -2.5456 H   0  0  0  0  0
    0.4264    1.1986   -3.0118 H   0  0  0  0  0
    1.0364    1.8166   -0.7071 H   0  0  0  0  0
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   -6.1410    0.8346   -3.3397 H   0  0  0  0  0
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    0.9581   -1.4660    0.7938 H   0  0  0  0  0
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    0.8002    0.2252    3.0445 H   0  0  0  0  0
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   -1.7899   -2.3163    3.6152 H   0  0  0  0  0
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  1 32  1  0  0  0
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  2 16  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1929542

>  <PubChem CID>
10004602

>  <Formula>
C20H24F3NO4S2

>  <Molecular Weight>
463.530000

>  <IUPAC Name>
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(N(C(=O)S1)CCSCCCC(=O)O)C=CC(CC2=CC(=CC=C2)C(F)(F)F)O

>  <Isomeric SMILES>
C1[C@@H](N(C(=O)S1)CCSCCCC(=O)O)/C=C/[C@H](CC2=CC(=CC=C2)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C20H24F3NO4S2/c21-20(22,23)15-4-1-3-14(11-15)12-17(25)7-6-16-13-30-19(28)24(16)8-10-29-9-2-5-18(26)27/h1,3-4,6-7,11,16-17,25H,2,5,8-10,12-13H2,(H,26,27)/b7-6+/t16-,17+/m0/s1

>  <InChI Key>
ILMFKXVUHOLDBJ-YMPXZSTISA-N

