
 CHEMBL1929541

 60 61  0  0  0  0  0  0  0  0999 V2000
    9.7788   11.3825   -3.1541 C   0  0  0  0  0
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    5.7968    3.7952    3.9328 C   0  0  0  0  0
    5.6630    4.5401    5.5720 S   0  0  0  0  0
    4.5353    5.7710    5.0408 C   0  0  0  0  0
    4.1579    6.6770    5.7651 O   0  0  0  0  0
    4.1071    5.5153    3.7505 N   0  0  0  0  0
    2.9068    6.2024    3.2659 C   0  0  0  0  0
    1.6249    5.6977    3.9386 C   0  0  0  0  0
    0.1513    6.4587    3.1820 S   0  0  0  0  0
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    9.5574   12.0703   -3.9763 H   0  0  0  0  0
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   10.3990   11.9136   -2.4251 H   0  0  0  0  0
    7.8743   10.4007   -3.2811 H   0  0  0  0  0
    7.9157   11.7567   -2.1588 H   0  0  0  0  0
    9.3900   10.4127   -0.6033 H   0  0  0  0  0
    9.3392    9.0637   -1.7205 H   0  0  0  0  0
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    5.2269   10.3614    1.6636 H   0  0  0  0  0
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    5.0784    6.5067   -2.1629 H   0  0  0  0  0
    3.9111    6.6172   -0.8841 H   0  0  0  0  0
    6.6619    5.2532   -0.6198 H   0  0  0  0  0
    5.8065    6.0183    1.6208 H   0  0  0  0  0
    4.2669    3.4051    1.1886 H   0  0  0  0  0
    3.7045    3.5118    3.4729 H   0  0  0  0  0
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    5.8944    2.7071    3.9943 H   0  0  0  0  0
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    4.0483    4.2592   -1.0538 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1929541

>  <PubChem CID>
10048720

>  <Formula>
C22H31NO4S2

>  <Molecular Weight>
437.613000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=CC(=CC=C1)CC(C=CC2CSC(=O)N2CCSCCCC(=O)O)O

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

>  <InChI Std. ID>
InChI=1S/C22H31NO4S2/c1-2-5-17-6-3-7-18(14-17)15-20(24)10-9-19-16-29-22(27)23(19)11-13-28-12-4-8-21(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>
QRVTYTUOOOVOOR-ILXKITPQSA-N

