
 AC1LTR2R

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.9061    3.6635    2.9587 C   0  0  0  0  0
    2.2758    2.3936    2.8969 O   0  0  0  0  0
    2.9621    1.3681    2.3012 C   0  0  0  0  0
    2.2720    0.1544    2.1876 C   0  0  0  0  0
    2.8617   -0.9513    1.5801 C   0  0  0  0  0
    4.1564   -0.8492    1.0679 C   0  0  0  0  0
    4.8793    0.3445    1.1829 C   0  0  0  0  0
    4.2674    1.4523    1.7980 C   0  0  0  0  0
    6.2054    0.5152    0.5599 C   0  0  0  0  0
    7.2574   -0.3178    0.5678 C   0  0  0  0  0
    8.5038   -0.0010   -0.1928 C   0  0  0  0  0
    8.7100    1.0571   -0.7733 O   0  0  0  0  0
    9.3849   -1.0618   -0.0799 N   0  0  0  0  0
    9.0477   -2.1135    0.7489 C   0  0  0  0  0
    9.9737   -3.4338    1.1781 S   0  0  0  0  0
    7.4304   -1.8248    1.3887 S   0  0  0  0  0
   10.5915   -1.0228   -0.8007 N   0  0  0  0  0
   10.6724   -1.7550   -1.9708 C   0  0  0  0  0
    9.7610   -2.4797   -2.3657 O   0  0  0  0  0
   11.9494   -1.6813   -2.7405 C   0  0  0  0  0
   12.8696   -0.6350   -2.6055 C   0  0  0  0  0
   14.0718   -0.6262   -3.3344 C   0  0  0  0  0
   14.3398   -1.6791   -4.2173 C   0  0  0  0  0
   13.4210   -2.7213   -4.3684 C   0  0  0  0  0
   12.2327   -2.7208   -3.6350 C   0  0  0  0  0
   15.4900   -1.7217   -4.9540 O   0  0  0  0  0
   14.8431    0.4717   -3.0604 O   0  0  0  0  0
   16.1050    0.5873   -3.7029 C   0  0  0  0  0
    0.9914    0.0638    2.6648 O   0  0  0  0  0
    2.1963    4.3677    3.4045 H   0  0  0  0  0
    3.1562    4.0345    1.9594 H   0  0  0  0  0
    3.7909    3.6300    3.6020 H   0  0  0  0  0
    2.3265   -1.8905    1.4807 H   0  0  0  0  0
    4.5772   -1.7122    0.5582 H   0  0  0  0  0
    4.8251    2.3812    1.8670 H   0  0  0  0  0
    6.3015    1.4518    0.0086 H   0  0  0  0  0
   11.2595   -0.3154   -0.5250 H   0  0  0  0  0
   12.6761    0.2093   -1.9514 H   0  0  0  0  0
   13.6104   -3.5457   -5.0504 H   0  0  0  0  0
   11.5300   -3.5436   -3.7598 H   0  0  0  0  0
   15.4860   -2.5162   -5.5130 H   0  0  0  0  0
   16.5755    1.5069   -3.3402 H   0  0  0  0  0
   15.9913    0.6893   -4.7867 H   0  0  0  0  0
   16.7675   -0.2414   -3.4328 H   0  0  0  0  0
    0.6405   -0.8185    2.4697 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
 27 28  1  0  0  0
 28 42  1  0  0  0
 28 43  1  0  0  0
 28 44  1  0  0  0
 29 45  1  0  0  0
M  END

>  <Chemical Name>
AC1LTR2R

>  <PubChem CID>
1567094

>  <Formula>
C19H16N2O6S2

>  <Molecular Weight>
432.465000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=CC(=C1)C=C2C(=O)N(C(=S)S2)NC(=O)C3=CC(=C(C=C3)O)OC)O

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)/C=C\2/C(=O)N(C(=S)S2)NC(=O)C3=CC(=C(C=C3)O)OC)O

>  <InChI Std. ID>
InChI=1S/C19H16N2O6S2/c1-26-14-7-10(3-5-12(14)22)8-16-18(25)21(19(28)29-16)20-17(24)11-4-6-13(23)15(9-11)27-2/h3-9,22-23H,1-2H3,(H,20,24)/b16-8-

>  <InChI Key>
HBMGNBUJVFZDIY-PXNMLYILSA-N

