
 CHEMBL1929532

 60 61  0  0  0  0  0  0  0  0999 V2000
   11.5400   11.0660   -1.5425 C   0  0  0  0  0
   10.1289   10.6667   -1.1423 C   0  0  0  0  0
   10.1372    9.5517   -0.0956 C   0  0  0  0  0
    8.7363    9.1590    0.3030 C   0  0  0  0  0
    8.0646    8.1318   -0.3753 C   0  0  0  0  0
    6.7491    7.7865   -0.0345 C   0  0  0  0  0
    6.1072    8.4845    0.9969 C   0  0  0  0  0
    6.7698    9.5032    1.6794 C   0  0  0  0  0
    8.0768    9.8415    1.3325 C   0  0  0  0  0
    6.0447    6.6602   -0.7510 C   0  0  0  0  0
    6.3481    5.2601   -0.1797 C   0  0  0  0  0
    5.7860    5.0557    1.2055 C   0  0  0  0  0
    4.8857    4.1362    1.6015 C   0  0  0  0  0
    4.3354    4.0069    2.9969 C   0  0  0  0  0
    5.3581    3.5804    4.0402 C   0  0  0  0  0
    5.3862    4.6271    5.0219 O   0  0  0  0  0
    4.4730    5.5834    4.6877 C   0  0  0  0  0
    4.2030    6.5392    5.3957 O   0  0  0  0  0
    3.8940    5.2834    3.4821 N   0  0  0  0  0
    2.7214    5.9783    2.9672 C   0  0  0  0  0
    1.4350    5.5453    3.6746 C   0  0  0  0  0
   -0.0180    6.3102    2.8846 S   0  0  0  0  0
   -1.2968    5.7123    4.0340 C   0  0  0  0  0
   -2.6712    6.2007    3.5873 C   0  0  0  0  0
   -3.7567    5.7071    4.5370 C   0  0  0  0  0
   -5.1040    6.1943    4.0930 C   0  0  0  0  0
   -5.6311    7.2470    4.4105 O   0  0  0  0  0
   -5.7069    5.3488    3.2373 O   0  0  0  0  0
    5.8187    4.2724   -1.0661 O   0  0  0  0  0
   11.5097   11.8645   -2.2904 H   0  0  0  0  0
   12.0805   10.2172   -1.9734 H   0  0  0  0  0
   12.1041   11.4312   -0.6785 H   0  0  0  0  0
    9.5806   10.3420   -2.0351 H   0  0  0  0  0
    9.6046   11.5477   -0.7522 H   0  0  0  0  0
   10.6926    9.8714    0.7954 H   0  0  0  0  0
   10.6681    8.6726   -0.4826 H   0  0  0  0  0
    8.5708    7.6005   -1.1796 H   0  0  0  0  0
    5.0881    8.2339    1.2842 H   0  0  0  0  0
    6.2663   10.0343    2.4834 H   0  0  0  0  0
    8.5779   10.6440    1.8690 H   0  0  0  0  0
    6.3232    6.6850   -1.8136 H   0  0  0  0  0
    4.9607    6.8402   -0.7511 H   0  0  0  0  0
    7.4314    5.0992   -0.1385 H   0  0  0  0  0
    6.1801    5.7445    1.9535 H   0  0  0  0  0
    4.5028    3.4162    0.8817 H   0  0  0  0  0
    3.4832    3.3179    2.9944 H   0  0  0  0  0
    6.3690    3.4425    3.6431 H   0  0  0  0  0
    5.0570    2.6525    4.5378 H   0  0  0  0  0
    2.6652    5.8042    1.8870 H   0  0  0  0  0
    2.8800    7.0522    3.1260 H   0  0  0  0  0
    1.4690    5.8370    4.7295 H   0  0  0  0  0
    1.3239    4.4571    3.6273 H   0  0  0  0  0
   -1.0720    6.0834    5.0392 H   0  0  0  0  0
   -1.2726    4.6177    4.0516 H   0  0  0  0  0
   -2.8899    5.8463    2.5715 H   0  0  0  0  0
   -2.6935    7.2977    3.5517 H   0  0  0  0  0
   -3.5845    6.0692    5.5575 H   0  0  0  0  0
   -3.7714    4.6126    4.5921 H   0  0  0  0  0
   -6.5499    5.7971    3.0143 H   0  0  0  0  0
    4.8867    4.5002   -1.2219 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 29  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
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 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1929532

>  <PubChem CID>
10320021

>  <Formula>
C22H31NO5S

>  <Molecular Weight>
421.552000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=CC(=CC=C1)CC(C=CC2COC(=O)N2CCSCCCC(=O)O)O

>  <Isomeric SMILES>
CCCC1=CC(=CC=C1)C[C@@H](/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H31NO5S/c1-2-5-17-6-3-7-18(14-17)15-20(24)10-9-19-16-28-22(27)23(19)11-13-29-12-4-8-21(25)26/h3,6-7,9-10,14,19-20,24H,2,4-5,8,11-13,15-16H2,1H3,(H,25,26)/b10-9+/t19-,20+/m0/s1

>  <InChI Key>
PHPSNQYNGUADLO-ILXKITPQSA-N

