
 Gue 1654

 47 51  0  0  0  0  0  0  0  0999 V2000
    1.5941   16.1256    5.8121 C   0  0  0  0  0
    2.6346   17.0452    4.6571 S   0  0  0  0  0
    3.5155   15.7281    3.9128 C   0  0  0  0  0
    3.6787   14.5728    4.5204 N   0  0  0  0  0
    4.3823   13.7159    3.6961 C   0  0  0  0  0
    4.7382   14.2555    2.4676 C   0  0  0  0  0
    4.2121   15.8660    2.3506 S   0  0  0  0  0
    5.4253   13.4998    1.5136 C   0  0  0  0  0
    5.7764   12.1794    1.7520 C   0  0  0  0  0
    5.4458   11.6201    3.0013 C   0  0  0  0  0
    4.7536   12.3841    3.9676 C   0  0  0  0  0
    6.4170   11.5598    0.7010 N   0  0  0  0  0
    6.5351   12.4008   -0.2946 C   0  0  0  0  0
    5.9393   13.9818   -0.0364 S   0  0  0  0  0
    7.0895   12.1994   -1.5277 N   0  0  0  0  0
    7.4378   10.9335   -1.9715 C   0  0  0  0  0
    7.2102    9.8898   -1.3647 O   0  0  0  0  0
    8.1669   10.9676   -3.3358 C   0  0  0  0  0
    8.8006    9.6349   -3.7266 C   0  0  0  0  0
   10.1893    9.5501   -3.9258 C   0  0  0  0  0
   10.7911    8.3326   -4.2496 C   0  0  0  0  0
   10.0153    7.1836   -4.3819 C   0  0  0  0  0
    8.6356    7.2532   -4.2018 C   0  0  0  0  0
    8.0312    8.4714   -3.8848 C   0  0  0  0  0
    7.3371   11.5804   -4.4651 C   0  0  0  0  0
    7.9918   12.2834   -5.4932 C   0  0  0  0  0
    7.2677   12.8748   -6.5286 C   0  0  0  0  0
    5.8801   12.7704   -6.5573 C   0  0  0  0  0
    5.2169   12.0582   -5.5577 C   0  0  0  0  0
    5.9397   11.4574   -4.5257 C   0  0  0  0  0
    0.9429   16.8236    6.3439 H   0  0  0  0  0
    2.2011   15.5915    6.5480 H   0  0  0  0  0
    0.9638   15.4100    5.2733 H   0  0  0  0  0
    5.7191   10.5896    3.2113 H   0  0  0  0  0
    4.4952   11.9407    4.9253 H   0  0  0  0  0
    7.1282   12.9924   -2.1525 H   0  0  0  0  0
    8.9957   11.6706   -3.1527 H   0  0  0  0  0
   10.8193   10.4301   -3.8179 H   0  0  0  0  0
   11.8676    8.2784   -4.3882 H   0  0  0  0  0
   10.4849    6.2330   -4.6168 H   0  0  0  0  0
    8.0292    6.3564   -4.2925 H   0  0  0  0  0
    6.9545    8.4965   -3.7265 H   0  0  0  0  0
    9.0772   12.3663   -5.4985 H   0  0  0  0  0
    7.7882   13.4109   -7.3192 H   0  0  0  0  0
    5.3157   13.2311   -7.3638 H   0  0  0  0  0
    4.1343   11.9659   -5.5898 H   0  0  0  0  0
    5.3935   10.8922   -3.7719 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 25  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 43  1  0  0  0
 27 28  2  0  0  0
 27 44  1  0  0  0
 28 29  1  0  0  0
 28 45  1  0  0  0
 29 30  2  0  0  0
 29 46  1  0  0  0
 30 47  1  0  0  0
M  END

>  <Chemical Name>
Gue 1654

>  <PubChem CID>
5066134

>  <Formula>
C23H17N3OS3

>  <Molecular Weight>
447.589000

>  <IUPAC Name>
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CSC1=NC2=C(S1)C3=C(C=C2)N=C(S3)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
CSC1=NC2=C(S1)C3=C(C=C2)N=C(S3)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C23H17N3OS3/c1-28-23-25-17-13-12-16-19(20(17)30-23)29-22(24-16)26-21(27)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,24,26,27)

>  <InChI Key>
UFOBDFMYJABXGK-UHFFFAOYSA-N

