
 MLS000778612

 44 46  0  0  0  0  0  0  0  0999 V2000
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    4.6735   -1.0540    3.3105 C   0  0  0  0  0
    4.8326   -2.1072    2.3986 C   0  0  0  0  0
    5.7842   -2.0246    1.3798 C   0  0  0  0  0
    6.5898   -0.8858    1.2866 C   0  0  0  0  0
    6.4271    0.1794    2.1751 C   0  0  0  0  0
    5.4676    0.0935    3.1826 C   0  0  0  0  0
    7.8340   -0.7874    0.0204 S   0  0  0  0  0
    7.2157   -1.2162   -1.2173 O   0  0  0  0  0
    8.4958    0.4896    0.1631 O   0  0  0  0  0
    8.8996   -2.0273    0.5118 N   0  0  0  0  0
    9.7004   -2.6485   -0.5621 N   0  0  0  0  0
   10.3880   -1.8768   -1.4879 C   0  0  0  0  0
   10.5341   -0.6631   -1.4926 O   0  0  0  0  0
   11.0088   -2.7759   -2.5046 C   0  0  0  0  0
   11.6264   -2.2507   -3.5722 C   0  0  0  0  0
   12.2639   -2.9075   -4.7263 C   0  0  0  0  0
   13.3909   -2.2864   -5.3004 C   0  0  0  0  0
   13.9729   -2.7964   -6.4630 C   0  0  0  0  0
   13.4150   -3.9356   -7.0495 C   0  0  0  0  0
   12.3056   -4.5634   -6.5025 C   0  0  0  0  0
   11.7221   -4.0399   -5.3484 C   0  0  0  0  0
   13.9450   -4.4489   -8.2016 O   0  0  0  0  0
   15.0566   -2.2777   -7.1241 O   0  0  0  0  0
   15.6628   -1.1237   -6.5530 C   0  0  0  0  0
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    9.0301   -5.1453    0.2970 S   0  0  0  0  0
    3.1725   -2.1114    4.4445 H   0  0  0  0  0
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    4.1247   -0.9498    5.3770 H   0  0  0  0  0
    4.2102   -2.9969    2.4753 H   0  0  0  0  0
    5.8823   -2.8419    0.6689 H   0  0  0  0  0
    7.0360    1.0777    2.0909 H   0  0  0  0  0
    5.3409    0.9282    3.8697 H   0  0  0  0  0
    8.4671   -2.6952    1.1582 H   0  0  0  0  0
   11.6714   -1.1604   -3.6349 H   0  0  0  0  0
   13.7889   -1.3929   -4.8288 H   0  0  0  0  0
   11.8838   -5.4406   -6.9840 H   0  0  0  0  0
   10.8236   -4.5183   -4.9694 H   0  0  0  0  0
   14.6772   -3.8449   -8.4327 H   0  0  0  0  0
   16.5225   -0.8563   -7.1750 H   0  0  0  0  0
   16.0341   -1.3303   -5.5439 H   0  0  0  0  0
   14.9719   -0.2742   -6.5558 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
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 27 28  2  0  0  0
M  END

>  <Chemical Name>
MLS000778612

>  <PubChem CID>
2047042

>  <Formula>
C18H16N2O5S3

>  <Molecular Weight>
436.515000

>  <IUPAC Name>
N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NN2C(=O)C(=CC3=CC(=C(C=C3)O)OC)SC2=S

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NN2C(=O)/C(=C/C3=CC(=C(C=C3)O)OC)/SC2=S

>  <InChI Std. ID>
InChI=1S/C18H16N2O5S3/c1-11-3-6-13(7-4-11)28(23,24)19-20-17(22)16(27-18(20)26)10-12-5-8-14(21)15(9-12)25-2/h3-10,19,21H,1-2H3/b16-10-

>  <InChI Key>
DJRZIPLCKFJXHA-YBEGLDIGSA-N

