
 MLS000575039

 55 57  0  0  0  0  0  0  0  0999 V2000
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    5.3863   -0.1266    3.3889 C   0  0  0  0  0
    5.3534   -1.4527    3.1544 C   0  0  0  0  0
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    4.8752   -3.0933    4.9589 C   0  0  0  0  0
    4.0348   -4.0367    5.5542 C   0  0  0  0  0
    2.7764   -4.2937    5.0105 C   0  0  0  0  0
    2.3527   -3.6022    3.8763 C   0  0  0  0  0
    3.1907   -2.6574    3.2808 C   0  0  0  0  0
    6.2926    0.7346    2.6374 C   0  0  0  0  0
    6.2791    0.9586    1.3151 C   0  0  0  0  0
    7.2474    1.8781    0.6585 C   0  0  0  0  0
    8.1630    2.4359    1.2487 O   0  0  0  0  0
    6.9550    2.0017   -0.6902 N   0  0  0  0  0
    5.8960    1.2529   -1.1633 C   0  0  0  0  0
    5.2988    1.1788   -2.7197 S   0  0  0  0  0
    5.1816    0.3312    0.1518 S   0  0  0  0  0
    7.7837    2.8822   -1.5146 C   0  0  0  0  0
    8.9405    2.1310   -2.1763 C   0  0  0  0  0
    9.8079    3.0760   -3.0084 C   0  0  0  0  0
   10.8877    2.3228   -3.7711 C   0  0  0  0  0
   10.6989    1.1855   -4.1885 O   0  0  0  0  0
   12.0352    3.0786   -3.9466 N   0  0  0  0  0
   13.2162    2.6902   -4.6153 C   0  0  0  0  0
   13.3296    1.5323   -5.3897 C   0  0  0  0  0
   14.5463    1.2007   -5.9995 C   0  0  0  0  0
   15.6670    2.0202   -5.8403 C   0  0  0  0  0
   15.5494    3.1908   -5.0796 C   0  0  0  0  0
   14.3313    3.5253   -4.4796 C   0  0  0  0  0
   16.9661    1.6817   -6.4723 C   0  0  0  0  0
   17.1675    1.0767   -7.5081 O   0  0  0  0  0
   18.0012    2.1353   -5.7351 O   0  0  0  0  0
   14.6278    0.0461   -6.7275 O   0  0  0  0  0
    4.9868    1.5388    4.7136 H   0  0  0  0  0
    4.5055   -0.0207    5.3625 H   0  0  0  0  0
    3.5450    0.7397    4.0711 H   0  0  0  0  0
    5.9971   -1.9060    2.4028 H   0  0  0  0  0
    5.8575   -2.9067    5.3855 H   0  0  0  0  0
    4.3652   -4.5769    6.4376 H   0  0  0  0  0
    2.1273   -5.0356    5.4684 H   0  0  0  0  0
    1.3734   -3.8041    3.4500 H   0  0  0  0  0
    2.8549   -2.1304    2.3906 H   0  0  0  0  0
    7.0271    1.2583    3.2507 H   0  0  0  0  0
    8.1833    3.6858   -0.8843 H   0  0  0  0  0
    7.1592    3.3598   -2.2769 H   0  0  0  0  0
    8.5493    1.3222   -2.8039 H   0  0  0  0  0
    9.5603    1.6474   -1.4105 H   0  0  0  0  0
   10.2597    3.8284   -2.3525 H   0  0  0  0  0
    9.1950    3.6007   -3.7507 H   0  0  0  0  0
   12.0720    3.9725   -3.4726 H   0  0  0  0  0
   12.4777    0.8763   -5.5320 H   0  0  0  0  0
   16.4059    3.8482   -4.9482 H   0  0  0  0  0
   14.2798    4.4372   -3.8895 H   0  0  0  0  0
   18.7826    1.8128   -6.2322 H   0  0  0  0  0
   13.7539   -0.3774   -6.7708 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
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  2  3  2  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
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  9 42  1  0  0  0
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M  END

>  <Chemical Name>
MLS000575039

>  <PubChem CID>
2286812

>  <Formula>
C24H22N2O5S2

>  <Molecular Weight>
482.569000

>  <IUPAC Name>
2-hydroxy-4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O

>  <Isomeric SMILES>
C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C24H22N2O5S2/c1-15(12-16-6-3-2-4-7-16)13-20-22(29)26(24(32)33-20)11-5-8-21(28)25-17-9-10-18(23(30)31)19(27)14-17/h2-4,6-7,9-10,12-14,27H,5,8,11H2,1H3,(H,25,28)(H,30,31)/b15-12+,20-13-

>  <InChI Key>
COFMYJWNXSFLKQ-QIROLCGISA-N

