
 CHEMBL1929537

 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.7076   -1.1481   -0.2801 C   0  0  0  0  0
   -1.1233    0.3070   -0.1251 C   0  0  0  0  0
    0.0998    1.0090   -0.3732 N   0  0  0  0  0
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    0.0269    2.5651   -2.2925 C   0  0  0  0  0
   -0.0634    4.3208   -2.7665 S   0  0  0  0  0
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   -0.2590    5.4604   -5.2621 C   0  0  0  0  0
   -0.3901    5.2903   -6.7714 C   0  0  0  0  0
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    0.7375    7.1047   -7.7998 O   0  0  0  0  0
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   -3.0311    1.3769    3.8662 C   0  0  0  0  0
   -3.4555    1.8258    5.2477 C   0  0  0  0  0
   -3.3907    3.1793    5.6102 C   0  0  0  0  0
   -3.7435    3.6019    6.8978 C   0  0  0  0  0
   -4.1874    2.6600    7.8258 C   0  0  0  0  0
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   -5.0026    5.2431    8.8934 F   0  0  0  0  0
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   -1.0574    0.1211    4.5423 O   0  0  0  0  0
   -1.0451   -1.7953    0.5360 H   0  0  0  0  0
   -1.0666   -1.5690   -1.2257 H   0  0  0  0  0
   -1.8630    0.5812   -0.8856 H   0  0  0  0  0
    1.1164    2.8130   -0.4432 H   0  0  0  0  0
   -0.6424    2.9450   -0.2449 H   0  0  0  0  0
   -0.8789    2.0629   -2.6484 H   0  0  0  0  0
    0.8856    2.1025   -2.7907 H   0  0  0  0  0
   -1.0774    3.5140   -4.7952 H   0  0  0  0  0
    0.6960    3.5510   -4.9204 H   0  0  0  0  0
    0.6384    6.0522   -5.0393 H   0  0  0  0  0
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    0.4553    4.7286   -7.1853 H   0  0  0  0  0
    0.5443    7.9804   -8.1961 H   0  0  0  0  0
   -2.7669    0.5432    1.3021 H   0  0  0  0  0
    0.1081    0.9772    2.2825 H   0  0  0  0  0
   -1.0060    2.1141    4.1034 H   0  0  0  0  0
   -3.5380    0.4302    3.6370 H   0  0  0  0  0
   -3.3994    2.1131    3.1399 H   0  0  0  0  0
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   -4.4841    2.9323    8.8343 H   0  0  0  0  0
   -4.5953    0.5779    8.2046 H   0  0  0  0  0
   -3.9343   -0.1648    5.9500 H   0  0  0  0  0
   -1.4074   -0.6959    4.1509 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 34  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 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
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 10 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1929537

>  <PubChem CID>
10457106

>  <Formula>
C20H24F3NO6S

>  <Molecular Weight>
463.468000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1C(N(C(=O)O1)CCSCCCC(=O)O)C=CC(CC2=CC(=CC=C2)OC(F)(F)F)O

>  <Isomeric SMILES>
C1[C@@H](N(C(=O)O1)CCSCCCC(=O)O)/C=C/[C@H](CC2=CC(=CC=C2)OC(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C20H24F3NO6S/c21-20(22,23)30-17-4-1-3-14(12-17)11-16(25)7-6-15-13-29-19(28)24(15)8-10-31-9-2-5-18(26)27/h1,3-4,6-7,12,15-16,25H,2,5,8-11,13H2,(H,26,27)/b7-6+/t15-,16+/m0/s1

>  <InChI Key>
MJZIWFVCQYONPT-BUWFCSEKSA-N

