
 CHEMBL1929540

 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.8652    0.9673   -4.7340 C   0  0  0  0  0
   -3.1283    0.9281   -3.2364 C   0  0  0  0  0
   -1.8722    0.6373   -2.4544 C   0  0  0  0  0
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    0.5295    2.2110    1.7054 C   0  0  0  0  0
    1.2486    2.3492    2.8364 C   0  0  0  0  0
    1.2761    1.3685    3.9807 C   0  0  0  0  0
   -0.1177    0.9858    4.4844 C   0  0  0  0  0
    0.0675   -0.6957    5.1119 S   0  0  0  0  0
    1.5211   -1.0066    4.1846 C   0  0  0  0  0
    2.0603   -2.1000    4.1588 O   0  0  0  0  0
    1.9764    0.1526    3.5855 N   0  0  0  0  0
    3.3704    0.1921    3.1280 C   0  0  0  0  0
    4.3605    0.2262    4.2999 C   0  0  0  0  0
    6.0834    0.3896    3.7291 S   0  0  0  0  0
    6.9105    0.1462    5.3341 C   0  0  0  0  0
    8.4182    0.3331    5.1975 C   0  0  0  0  0
    9.1072    0.1321    6.5432 C   0  0  0  0  0
   10.5871    0.3436    6.4181 C   0  0  0  0  0
   11.4155   -0.5039    6.1328 O   0  0  0  0  0
   10.9489    1.6232    6.6253 O   0  0  0  0  0
    1.2344    4.3334    0.8428 O   0  0  0  0  0
   -3.7932    1.1744   -5.2761 H   0  0  0  0  0
   -2.4688    0.0116   -5.0935 H   0  0  0  0  0
   -2.1411    1.7483   -4.9893 H   0  0  0  0  0
   -3.8854    0.1663   -3.0130 H   0  0  0  0  0
   -3.5552    1.8841   -2.9095 H   0  0  0  0  0
   -1.3417    2.7126   -2.2061 H   0  0  0  0  0
    1.3957   -0.1476   -0.4948 H   0  0  0  0  0
   -0.0338   -1.9892   -1.2952 H   0  0  0  0  0
   -2.1083   -1.5122   -2.5444 H   0  0  0  0  0
    1.0496    3.3230   -1.5446 H   0  0  0  0  0
    2.0217    2.2042   -0.6422 H   0  0  0  0  0
   -0.5741    3.4890    0.4218 H   0  0  0  0  0
   -0.0851    1.3212    1.5843 H   0  0  0  0  0
    1.8726    3.2336    2.9567 H   0  0  0  0  0
    1.8393    1.8108    4.8133 H   0  0  0  0  0
   -0.8771    0.9643    3.6979 H   0  0  0  0  0
   -0.4624    1.6653    5.2703 H   0  0  0  0  0
    3.5052    1.0536    2.4656 H   0  0  0  0  0
    3.5465   -0.7106    2.5298 H   0  0  0  0  0
    4.2731   -0.6909    4.8916 H   0  0  0  0  0
    4.1376    1.0716    4.9591 H   0  0  0  0  0
    6.6870   -0.8631    5.6951 H   0  0  0  0  0
    6.5075    0.8691    6.0512 H   0  0  0  0  0
    8.6445    1.3384    4.8193 H   0  0  0  0  0
    8.8284   -0.3799    4.4707 H   0  0  0  0  0
    8.9408   -0.8816    6.9255 H   0  0  0  0  0
    8.7118    0.8193    7.3005 H   0  0  0  0  0
   11.9204    1.6199    6.4936 H   0  0  0  0  0
    1.0932    4.9645    0.1174 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1929540

>  <PubChem CID>
10093793

>  <Formula>
C21H29NO4S2

>  <Molecular Weight>
423.586000

>  <IUPAC Name>
4-[2-[(4S)-4-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=CC(=CC=C1)CC(C=CC2CSC(=O)N2CCSCCCC(=O)O)O

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)C[C@@H](/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H29NO4S2/c1-2-16-5-3-6-17(13-16)14-19(23)9-8-18-15-28-21(26)22(18)10-12-27-11-4-7-20(24)25/h3,5-6,8-9,13,18-19,23H,2,4,7,10-12,14-15H2,1H3,(H,24,25)/b9-8+/t18-,19+/m0/s1

>  <InChI Key>
MYRBEESOULJTOW-WARJXXDVSA-N

