
 CHEMBL1929533

 54 55  0  0  0  0  0  0  0  0999 V2000
   -0.6438   -1.0726   -0.3402 C   0  0  0  0  0
   -1.0297    0.3893   -0.1719 C   0  0  0  0  0
    0.2066    1.0722   -0.4088 N   0  0  0  0  0
    1.2334    0.1874   -0.6109 C   0  0  0  0  0
    2.3776    0.4702   -0.9238 O   0  0  0  0  0
    0.7864   -1.0924   -0.4495 O   0  0  0  0  0
    0.2877    2.4877   -0.7442 C   0  0  0  0  0
    0.1271    2.7282   -2.2475 C   0  0  0  0  0
    0.0505    4.5105   -2.6137 S   0  0  0  0  0
   -0.1500    4.4057   -4.4198 C   0  0  0  0  0
   -0.2498    5.8050   -5.0186 C   0  0  0  0  0
   -0.4490    5.7343   -6.5281 C   0  0  0  0  0
   -0.5517    7.1138   -7.1086 C   0  0  0  0  0
   -1.5714    7.7719   -7.2238 O   0  0  0  0  0
    0.6416    7.6126   -7.4786 O   0  0  0  0  0
   -1.5954    0.6994    1.1931 C   0  0  0  0  0
   -0.9009    1.0444    2.2939 C   0  0  0  0  0
   -1.4368    1.3571    3.6683 C   0  0  0  0  0
   -2.9614    1.5557    3.7759 C   0  0  0  0  0
   -3.3887    2.1086    5.1193 C   0  0  0  0  0
   -3.4324    3.4937    5.3395 C   0  0  0  0  0
   -3.8118    4.0140    6.5883 C   0  0  0  0  0
   -4.1493    3.1255    7.6204 C   0  0  0  0  0
   -4.1029    1.7482    7.4111 C   0  0  0  0  0
   -3.7218    1.2430    6.1686 C   0  0  0  0  0
   -3.8583    5.5016    6.8350 C   0  0  0  0  0
   -5.1041    5.9338    7.1777 F   0  0  0  0  0
   -3.0370    5.8897    7.8499 F   0  0  0  0  0
   -3.4918    6.2464    5.7542 F   0  0  0  0  0
   -1.0229    0.2766    4.5049 O   0  0  0  0  0
   -0.9488   -1.7105    0.4959 H   0  0  0  0  0
   -1.0576   -1.4927   -1.2632 H   0  0  0  0  0
   -1.7570    0.6855   -0.9363 H   0  0  0  0  0
    1.2706    2.8502   -0.4191 H   0  0  0  0  0
   -0.4772    3.0187   -0.1669 H   0  0  0  0  0
   -0.7952    2.2599   -2.6070 H   0  0  0  0  0
    0.9662    2.2834   -2.7929 H   0  0  0  0  0
   -1.0580    3.8351   -4.6411 H   0  0  0  0  0
    0.7086    3.8740   -4.8427 H   0  0  0  0  0
    0.6596    6.3789   -4.7980 H   0  0  0  0  0
   -1.0878    6.3541   -4.5696 H   0  0  0  0  0
   -1.3674    5.1921   -6.7813 H   0  0  0  0  0
    0.3743    5.1993   -7.0154 H   0  0  0  0  0
    0.4353    8.5130   -7.8071 H   0  0  0  0  0
   -2.6785    0.6123    1.2503 H   0  0  0  0  0
    0.1865    1.1059    2.2322 H   0  0  0  0  0
   -0.9281    2.2596    4.0277 H   0  0  0  0  0
   -3.4841    0.6043    3.6107 H   0  0  0  0  0
   -3.3126    2.2451    2.9970 H   0  0  0  0  0
   -3.1646    4.1764    4.5334 H   0  0  0  0  0
   -4.4437    3.5077    8.5968 H   0  0  0  0  0
   -4.3558    1.0659    8.2191 H   0  0  0  0  0
   -3.6748    0.1653    6.0275 H   0  0  0  0  0
   -1.3384   -0.5464    4.0966 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  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
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 30  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1929533

>  <PubChem CID>
9981052

>  <Formula>
C20H24F3NO5S

>  <Molecular Weight>
447.469000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C20H24F3NO5S/c21-20(22,23)15-4-1-3-14(11-15)12-17(25)7-6-16-13-29-19(28)24(16)8-10-30-9-2-5-18(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>
JSMUWCDLWMNLAD-YMPXZSTISA-N

