
  SciTegic04301217312D

 37 41  0  0  0  0            999 V2000
   -1.4639   -2.6166    0.0000 C   0  0
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   -2.1799   -3.8559    0.0000 O   0  0
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    2.0684   -4.4415    0.0000 C   0  0
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    3.3103   -5.1487    0.0000 C   0  0
    3.7184   -4.4267    0.0000 C   0  0
    3.3000   -3.7182    0.0000 C   0  0
   -3.6155   -6.3278    0.0000 C   0  0
   -4.3687   -5.9914    0.0000 C   0  0
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   -3.7028   -7.1482    0.0000 N   0  0
   -4.8464   -8.0721    0.0000 C   0  0
    3.7279   -5.8601    0.0000 C   0  0
    1.0151   -4.4734    0.0000 C   0  0
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   -5.2667   -8.7833    0.0000 F   0  0
    3.3206   -6.5776    0.0000 F   0  0
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 30 35  1  0
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 30 37  1  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00346>
8.52287874528034

$$$$

  SciTegic01161211233D

 39 43  0  0  0  0            999 V2000
   18.4372   -0.9277    0.0000 N   0  0
   19.1537   -0.5144    0.0000 C   0  0
   19.1508    0.3162    0.0000 C   0  0
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   18.4319    1.5503    0.0000 N   0  0
   19.1446    1.9659    0.0000 C   0  0
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   20.5725    1.9698    0.0000 C   0  0
   20.5694    2.7957    0.0000 C   0  0
   19.8482    3.2049    0.0000 C   0  0
   19.1389    2.7877    0.0000 C   0  0
   21.2816    3.2122    0.0000 S   0  0
   21.9983    2.8037    0.0000 C   0  0
   22.0848    1.9861    0.0000 N   0  0
   22.8927    1.8191    0.0000 C   0  0
   23.3012    2.5359    0.0000 C   0  0
   22.7457    3.1458    0.0000 N   0  0
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   15.5848   -0.9307    0.0000 C   0  0
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   14.1558   -0.9340    0.0000 C   0  0
   13.4404   -0.5232    0.0000 C   0  0
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   11.3052   -0.9356    0.0000 C   0  0
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   12.0182   -2.1739    0.0000 C   0  0
   12.7358   -1.7616    0.0000 C   0  0
   10.5878   -2.1724    0.0000 C   0  0
    9.8739   -1.7589    0.0000 C   0  0
 18 19  2  0
 19 14  1  0
  4  6  1  0
 17 20  1  0
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 20 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
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 11 12  3  0
 22 23  1  0
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 25 26  1  0
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  2  3  1  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 17 18  1  0
 35 38  1  0
  8  9  2  0
 38 39  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00346>
5.05551732784983

$$$$

  SciTegic01161211222D

 32 35  0  0  0  0            999 V2000
    1.4289   -0.2063    0.0000 C   0  0
    0.7145    0.2063    0.0000 C   0  0
    0.0000   -0.2063    0.0000 C   0  0
   -0.7145    0.2063    0.0000 C   0  0
   -0.7145    1.0313    0.0000 C   0  0
    0.0000    1.4438    0.0000 C   0  0
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    1.4289   -1.0312    0.0000 O   0  0
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    2.8579   -0.2062    0.0000 C   0  0
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    4.2868   -1.0312    0.0000 C   0  0
    3.5724   -1.4438    0.0000 C   0  0
    2.8579   -1.0313    0.0000 C   0  0
    5.0013    0.2063    0.0000 C   0  0
    4.5888    0.9207    0.0000 F   0  0
    5.7158    0.6188    0.0000 F   0  0
    5.4138   -0.5082    0.0000 F   0  0
   -3.5724   -1.4438    0.0000 N   0  0
   -4.2868   -1.0312    0.0000 C   0  0
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   -3.5724    0.2063    0.0000 C   0  0
   -2.8579   -0.2062    0.0000 C   0  0
   -2.1434    0.2063    0.0000 C   0  0
   -1.4289   -0.2062    0.0000 C   0  0
   -1.4289   -1.0312    0.0000 C   0  0
   -2.1434   -1.4437    0.0000 C   0  0
   -2.8579   -1.0312    0.0000 C   0  0
   -5.0013   -1.4437    0.0000 N   0  0
   -5.7158   -1.0312    0.0000 C   0  0
   -1.4289    1.4438    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
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 13 14  2  0
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 28 29  1  0
 20 29  2  0
 24 29  1  0
 30 31  1  0
 21 30  1  0
  4 26  1  0
  5 32  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00346>
7.56863623584101

$$$$

  SciTegic11081110012D

 42 45  0  0  0  0            999 V2000
   15.3027   -2.7583    0.0000 C   0  0
   15.3016   -3.5857    0.0000 C   0  0
   16.0164   -3.9985    0.0000 C   0  0
   16.7328   -3.5852    0.0000 C   0  0
   16.7300   -2.7547    0.0000 C   0  0
   16.0146   -2.3455    0.0000 C   0  0
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   16.0173    0.1298    0.0000 C   0  0
   17.4480   -3.9966    0.0000 C   0  0
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   18.8769   -3.9943    0.0000 C   0  0
   18.8735   -4.8178    0.0000 C   0  0
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   20.3026   -4.8154    0.0000 C   0  0
   20.2986   -3.9861    0.0000 C   0  0
   19.5838   -3.5785    0.0000 C   0  0
   19.5887   -6.0541    0.0000 C   0  0
   18.8747   -6.4673    0.0000 F   0  0
   20.3036   -6.4658    0.0000 F   0  0
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   21.0183   -5.2258    0.0000 C   0  0
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   22.4430   -5.2245    0.0000 C   0  0
   23.1541   -4.8135    0.0000 C   0  0
   23.1560   -3.9881    0.0000 N   0  0
   22.4405   -3.5755    0.0000 C   0  0
   21.7231   -3.9882    0.0000 C   0  0
   23.8708   -3.5762    0.0000 C   0  0
   16.6867    0.6185    0.0000 C   0  0
   16.4336    1.4038    0.0000 N   0  0
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   14.5660    0.3708    0.0000 C   0  0
   15.1251    2.0742    0.0000 C   0  0
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   14.3044    1.9898    0.0000 O   0  0
   24.5850   -3.9894    0.0000 C   0  0
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  9 10  1  0
 20 21  1  0
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 37 39  2  0
 19 14  1  0
 31 40  1  0
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 40 41  1  0
 16 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDS00008>
8.63827216398241

><pIC50 value against TTDS00346>
7.69897000433602

$$$$

  SciTegic07111214002D

 36 40  0  0  0  0            999 V2000
    0.0000    0.2062    0.0000 C   0  0
    0.0000    1.0312    0.0000 N   0  0
    0.7145    1.4437    0.0000 C   0  0
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   -1.4289    0.2062    0.0000 C   0  0
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  1  2  2  0
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M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00346>
8.74472749489669

$$$$

  Mrv0541 04051115152D          

 40 46  0  0  0  0            999 V2000
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 18 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 16  1  0  0  0  0
 26 16  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 26 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 33  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 40 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.29242982390206

><pIC50 value against TTDS00346>
6.26760624017703

$$$$

  SciTegic01161211232D

 33 36  0  0  0  0            999 V2000
   -0.3572   -0.4125    0.0000 C   0  0
    0.3572   -0.8250    0.0000 C   0  0
    1.0717   -0.4125    0.0000 C   0  0
    1.7862   -0.8250    0.0000 C   0  0
    1.7862   -1.6500    0.0000 C   0  0
    1.0717   -2.0625    0.0000 C   0  0
    0.3572   -1.6500    0.0000 C   0  0
   -0.3572    0.4125    0.0000 O   0  0
   -1.0717   -0.8250    0.0000 N   0  0
   -1.7862   -0.4125    0.0000 C   0  0
   -2.5006   -0.8250    0.0000 C   0  0
   -3.2151   -0.4125    0.0000 C   0  0
   -3.2151    0.4125    0.0000 C   0  0
   -2.5006    0.8250    0.0000 C   0  0
   -1.7862    0.4125    0.0000 C   0  0
   -3.9296   -0.8250    0.0000 C   0  0
   -4.6441   -1.2375    0.0000 F   0  0
   -4.3421   -0.1105    0.0000 F   0  0
   -3.5171   -1.5395    0.0000 F   0  0
    2.5006   -0.4125    0.0000 N   0  0
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    3.9296   -0.4125    0.0000 C   0  0
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    4.6441   -1.6500    0.0000 C   0  0
    3.9296   -2.0625    0.0000 C   0  0
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    4.6441    1.6500    0.0000 C   0  0
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    2.5006   -2.0625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 21 22  1  0
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 30 31  2  0
 31 32  1  0
 27 32  2  0
 22 29  1  0
 20 21  1  0
  4 20  1  0
  5 33  1  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00346>
7.82390874094432

$$$$

  SciTegic01161211242D

 35 39  0  0  0  0            999 V2000
   -0.3572   -0.8250    0.0000 C   0  0
   -0.3572    0.0000    0.0000 N   0  0
    0.3572    0.4125    0.0000 C   0  0
    1.0717    0.0000    0.0000 C   0  0
    1.0717   -0.8250    0.0000 C   0  0
    1.7862   -1.2375    0.0000 C   0  0
    1.7862   -2.0625    0.0000 C   0  0
    1.0717   -2.4750    0.0000 C   0  0
    0.3572   -2.0625    0.0000 C   0  0
    0.3572   -1.2375    0.0000 C   0  0
   -1.0717   -1.2375    0.0000 N   0  0
    2.5006   -0.8250    0.0000 N   0  0
    3.2151   -1.2375    0.0000 C   0  0
    3.9296   -0.8250    0.0000 C   0  0
    4.6441   -1.2375    0.0000 C   0  0
    4.6441   -2.0625    0.0000 C   0  0
    3.9296   -2.4750    0.0000 C   0  0
    3.2151   -2.0625    0.0000 N   0  0
    4.6441    1.2375    0.0000 C   0  0
    4.6441    0.4125    0.0000 N   0  0
    3.9296    0.0000    0.0000 C   0  0
    3.2151    0.4125    0.0000 C   0  0
    3.2151    1.2375    0.0000 C   0  0
    3.9296    1.6500    0.0000 N   0  0
    2.5006    1.6500    0.0000 N   0  0
    2.5006    2.4750    0.0000 C   0  0
    2.5006   -2.4750    0.0000 C   0  0
   -1.7862   -0.8250    0.0000 C   0  0
   -2.5006   -1.2375    0.0000 C   0  0
   -3.2151   -0.8250    0.0000 C   0  0
   -3.2151    0.0000    0.0000 C   0  0
   -2.5006    0.4125    0.0000 C   0  0
   -1.7862    0.0000    0.0000 C   0  0
   -3.9296   -1.2375    0.0000 C   0  0
   -4.6441   -1.6500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  1 11  1  0
  6 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  2  0
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 22 23  2  0
 23 24  1  0
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 23 25  1  0
 14 21  1  0
 12 13  1  0
  7 27  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 34 35  3  0
 30 34  1  0
 11 28  1  0
M  END

><pIC50 value against TTDS00008>
6.3767507096021

><pIC50 value against TTDS00346>
7.58502665202918

$$$$

  SciTegic01161211253D

 34 37  0  0  0  0            999 V2000
   -4.7848  -23.9708    0.0000 C   0  0
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   -4.0754  -22.7330    0.0000 O   0  0
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   -0.5053  -21.4907    0.0000 O   0  0
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    2.3481  -22.3013    0.0000 O   0  0
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   -1.2215  -21.0778    0.0000 F   0  0
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   -2.6603  -20.2582    0.0000 F   0  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  8 10  2  0
 20 22  2  0
  5  6  1  0
 22 23  1  0
  4 11  1  0
 23 24  2  0
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 11 12  1  0
 25 26  2  0
 26 20  1  0
  2  3  1  0
 25 27  1  0
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  3  6  2  0
 28 29  1  0
 13 14  1  0
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  1  2  2  0
 28 31  1  0
 14 15  2  0
 15 32  1  0
  5  4  2  0
 17 33  1  0
 15 16  1  0
 16 34  1  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDS00346>
7.3767507096021

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
   -0.1975   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5169    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1975    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    4.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9459    5.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    5.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  4  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  8  5  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.46852108295774

><pIC50 value against TTDS00346>
7.07883394936226

$$$$

          05080814042D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.4595    0.0066    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1652   -0.4145    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4563    0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1588    1.2807    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8632    0.8539    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8517    2.5452    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1528    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4647   -1.6960    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4660   -2.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1708   -2.9663    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1674   -3.8112    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8713   -4.2337    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5715   -3.8087    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5673   -2.9567    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8672   -2.5380    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7621   -1.2776    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7612   -0.4200    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9797   -0.1559    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4977   -0.8501    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9811   -1.5433    0.0000 N   0  0  3  0  0  0           0  0  0
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    8.9680    1.2822    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9672    2.1338    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2587    2.5612    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6622    1.7124    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9758    2.9813    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6677    0.8581    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9600    0.4367    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7168   -2.3487    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3111   -4.2227    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0395   -3.7891    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7791   -4.2031    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0282   -2.9415    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7904   -5.0507    0.0000 C   0  0  0  0  0  0           0  0  0
  7  4  1  0     0  0
 16  8  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 21 22  2  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  9 10  1  0     0  0
  4  5  2  0     0  0
 10 11  2  0     0  0
  5 22  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 25 27  1  0     0  0
 17  1  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 24 29  1  0     0  0
 21  6  1  0     0  0
 24 30  1  0     0  0
 13 14  1  0     0  0
 20 31  1  0     0  0
  1  3  1  0     0  0
 13 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 15 10  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
 33 35  2  0     0  0
  6  7  2  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDS00346>
6.71896663275227

$$$$

  SciTegic06011109532D

 39 43  0  0  0  0            999 V2000
   -6.0723    0.1328    0.0000 C   0  0
   -6.0736   -0.6939    0.0000 N   0  0
   -4.6461    0.1368    0.0000 C   0  0
   -5.3633    0.5451    0.0000 C   0  0
   -4.6429   -0.6933    0.0000 C   0  0
   -5.3627   -1.1073    0.0000 C   0  0
   -5.3640   -1.9332    0.0000 N   0  0
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   -3.9273   -1.9371    0.0000 C   0  0
   -3.9244   -1.1050    0.0000 C   0  0
   -4.6497   -3.1752    0.0000 O   0  0
   -3.9344    0.5524    0.0000 O   0  0
   -3.2186    0.1438    0.0000 C   0  0
   -3.2172   -0.6789    0.0000 C   0  0
   -2.5023   -1.0873    0.0000 C   0  0
   -2.5119    0.5614    0.0000 C   0  0
   -1.7965    0.1566    0.0000 C   0  0
   -1.7855   -0.6730    0.0000 C   0  0
   -1.0656   -1.0759    0.0000 C   0  0
   -0.3519   -0.6539    0.0000 C   0  0
   -0.3630    0.1756    0.0000 C   0  0  2  0  0  0
   -1.0876    0.5832    0.0000 C   0  0
    0.3456    0.5964    0.0000 N   0  0
    1.0643    0.1932    0.0000 C   0  0
    1.7729    0.6139    0.0000 C   0  0
    1.0744   -0.6309    0.0000 O   0  0
    2.4911    0.2073    0.0000 C   0  0
    3.1977    0.6245    0.0000 C   0  0
    3.1918    1.4490    0.0000 C   0  0
    2.4733    1.8544    0.0000 C   0  0
    1.7606    1.4354    0.0000 C   0  0
    3.9148    0.2185    0.0000 C   0  0
    3.9217   -0.6055    0.0000 F   0  0
    4.6250    0.6366    0.0000 F   0  0
    4.6240   -0.1923    0.0000 F   0  0
    2.4660    2.6785    0.0000 C   0  0
    3.1760    3.0929    0.0000 N   0  0
    3.1721    3.9170    0.0000 C   0  0
    3.8916    2.6844    0.0000 C   0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5  6  2  0
 21 23  1  6
  8 11  2  0
 23 24  1  0
  2  6  1  0
 24 25  1  0
  3 12  1  0
 24 26  2  0
 25 27  2  0
 12 13  1  0
  5  3  1  0
 13 14  2  0
  1  2  2  0
 25 31  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 14 15  1  0
 28 32  1  0
 15 18  2  0
 32 33  1  0
  3  4  2  0
 32 34  1  0
 17 16  2  0
 32 35  1  0
 16 13  1  0
 30 36  1  0
 17 18  1  0
 36 37  1  0
  4  1  1  0
 37 38  1  0
  5 10  1  0
 37 39  1  0
M  END

><pIC50 value against TTDS00008>
7.22914798835786

><pIC50 value against TTDS00346>
8.32790214206428

$$$$

  SciTegic01161211242D

 34 38  0  0  0  0            999 V2000
   -0.7145   -0.8250    0.0000 C   0  0
   -0.7145    0.0000    0.0000 N   0  0
    0.0000    0.4125    0.0000 C   0  0
    0.7145    0.0000    0.0000 C   0  0
    0.7145   -0.8250    0.0000 C   0  0
    1.4289   -1.2375    0.0000 C   0  0
    1.4289   -2.0625    0.0000 C   0  0
    0.7145   -2.4750    0.0000 C   0  0
    0.0000   -2.0625    0.0000 C   0  0
    0.0000   -1.2375    0.0000 C   0  0
   -1.4289   -1.2375    0.0000 N   0  0
    2.1434   -0.8250    0.0000 N   0  0
    2.8579   -1.2375    0.0000 C   0  0
    3.5724   -0.8250    0.0000 C   0  0
    4.2868   -1.2375    0.0000 C   0  0
    4.2868   -2.0625    0.0000 C   0  0
    3.5724   -2.4750    0.0000 C   0  0
    2.8579   -2.0625    0.0000 N   0  0
    4.2868    1.2375    0.0000 C   0  0
    4.2868    0.4125    0.0000 N   0  0
    3.5724    0.0000    0.0000 C   0  0
    2.8579    0.4125    0.0000 C   0  0
    2.8579    1.2375    0.0000 C   0  0
    3.5724    1.6500    0.0000 N   0  0
    2.1434    1.6500    0.0000 N   0  0
    2.1434    2.4750    0.0000 C   0  0
    2.1434   -2.4750    0.0000 C   0  0
   -2.1434   -0.8250    0.0000 C   0  0
   -2.8579   -1.2375    0.0000 C   0  0
   -3.5724   -0.8250    0.0000 C   0  0
   -3.5724    0.0000    0.0000 C   0  0
   -2.8579    0.4125    0.0000 C   0  0
   -2.1434    0.0000    0.0000 C   0  0
   -4.2868    0.4125    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  1 11  1  0
  6 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 25 26  1  0
 23 25  1  0
 14 21  1  0
 12 13  1  0
  7 27  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 31 34  1  0
 11 28  1  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDS00346>
7.45593195564972

$$$$

  SciTegic01161211242D

 37 42  0  0  0  0            999 V2000
   -0.0244   -0.8250    0.0000 C   0  0
   -0.0244    0.0000    0.0000 N   0  0
    0.6900    0.4125    0.0000 C   0  0
    1.4045    0.0000    0.0000 C   0  0
    1.4045   -0.8250    0.0000 C   0  0
    2.1190   -1.2375    0.0000 C   0  0
    2.1190   -2.0625    0.0000 C   0  0
    1.4045   -2.4750    0.0000 C   0  0
    0.6900   -2.0625    0.0000 C   0  0
    0.6900   -1.2375    0.0000 C   0  0
   -0.7389   -1.2375    0.0000 N   0  0
    2.8334   -0.8250    0.0000 N   0  0
   -3.6669    0.2549    0.0000 S   0  0
   -4.1519   -0.4125    0.0000 C   0  0
   -3.6669   -1.0799    0.0000 N   0  0
   -2.8823   -0.8250    0.0000 C   0  0
   -2.8823    0.0000    0.0000 C   0  0
   -2.1678    0.4125    0.0000 C   0  0
   -1.4534    0.0000    0.0000 C   0  0
   -1.4534   -0.8250    0.0000 C   0  0
   -2.1678   -1.2375    0.0000 C   0  0
   -4.9769   -0.4125    0.0000 C   0  0
    3.5479   -1.2375    0.0000 C   0  0
    4.2624   -0.8250    0.0000 C   0  0
    4.9769   -1.2375    0.0000 C   0  0
    4.9769   -2.0625    0.0000 C   0  0
    4.2624   -2.4750    0.0000 C   0  0
    3.5479   -2.0625    0.0000 N   0  0
    4.9769    1.2375    0.0000 C   0  0
    4.9769    0.4125    0.0000 N   0  0
    4.2624    0.0000    0.0000 C   0  0
    3.5479    0.4125    0.0000 C   0  0
    3.5479    1.2375    0.0000 C   0  0
    4.2624    1.6500    0.0000 N   0  0
    2.8334    1.6500    0.0000 N   0  0
    2.8334    2.4750    0.0000 C   0  0
    2.8334   -2.4750    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  1 11  1  0
  6 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 13 17  1  0
 18 19  1  0
 19 20  2  0
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 16 21  2  0
 17 18  2  0
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 11 20  1  0
 23 24  1  0
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 27 28  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
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 33 34  1  0
 29 34  2  0
 35 36  1  0
 33 35  1  0
 24 31  1  0
 12 23  1  0
  7 37  1  0
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDS00346>
7.53760200210104

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.10237290870956

><pIC50 value against TTDS00346>
5.75448733218585

$$$$

  SciTegic01061111512D

 32 35  0  0  0  0            999 V2000
    7.5015  -15.6275    0.0000 N   0  0
    8.2185  -15.2139    0.0000 C   0  0
    8.2156  -14.3827    0.0000 N   0  0
    7.4997  -13.9732    0.0000 C   0  0
    7.4972  -13.1476    0.0000 O   0  0
    6.7861  -15.2143    0.0000 C   0  0
    6.7828  -14.3894    0.0000 C   0  0
    5.9971  -14.1376    0.0000 N   0  0
    5.5149  -14.8070    0.0000 C   0  0
    6.0025  -15.4724    0.0000 C   0  0
    5.7388  -13.3534    0.0000 C   0  0
    8.2110  -12.7327    0.0000 C   0  0
    8.9252  -13.1457    0.0000 C   0  0
    9.6384  -12.7315    0.0000 C   0  0
    9.6364  -11.9049    0.0000 C   0  0
    8.9151  -11.4944    0.0000 C   0  0
    8.2048  -11.9110    0.0000 C   0  0
   10.3497  -11.4890    0.0000 N   0  0
   11.0665  -11.8987    0.0000 C   0  0
   11.0700  -12.7244    0.0000 O   0  0
   11.7797  -11.4829    0.0000 N   0  0
   12.4966  -11.8926    0.0000 C   0  0
   12.4982  -12.7153    0.0000 C   0  0
   13.2141  -13.1250    0.0000 C   0  0
   13.9283  -12.7090    0.0000 C   0  0
   13.9221  -11.8791    0.0000 C   0  0
   13.2055  -11.4732    0.0000 C   0  0
   13.2172  -13.9506    0.0000 C   0  0
   13.2230  -14.7041    0.0000 F   0  0
   12.5535  -14.5006    0.0000 F   0  0
   13.8911  -14.4955    0.0000 F   0  0
    8.9097  -10.6687    0.0000 F   0  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
 17 12  1  0
  4  7  1  0
 15 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
  9 10  2  0
 19 21  1  0
 10  6  1  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  8 11  1  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5 12  1  0
 25 26  1  0
  6  7  2  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 24 28  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 14 15  2  0
 16 32  1  0
M  END

><pIC50 value against TTDS00008>
10.6197887582884

><pIC50 value against TTDS00346>
6.04575749056067

$$$$

  SciTegic06011109532D

 39 43  0  0  0  0            999 V2000
    6.9573   -0.0045    0.0000 C   0  0
    6.9560   -0.8312    0.0000 N   0  0
    8.3836   -0.0005    0.0000 C   0  0
    7.6663    0.4078    0.0000 C   0  0
    8.3867   -0.8307    0.0000 C   0  0
    7.6670   -1.2447    0.0000 C   0  0
    7.6657   -2.0705    0.0000 N   0  0
    8.3824   -2.4885    0.0000 C   0  0
    9.1022   -2.0745    0.0000 C   0  0
    9.1052   -1.2424    0.0000 C   0  0
    8.3800   -3.3126    0.0000 O   0  0
    9.0952    0.4150    0.0000 O   0  0
    9.8110    0.0065    0.0000 C   0  0
    9.8124   -0.8163    0.0000 C   0  0
   10.5272   -1.2247    0.0000 C   0  0
   10.5177    0.4240    0.0000 C   0  0
   11.2331    0.0192    0.0000 C   0  0
   11.2442   -0.8103    0.0000 C   0  0
   11.9641   -1.2133    0.0000 C   0  0
   12.6777   -0.7912    0.0000 C   0  0
   12.6667    0.0382    0.0000 C   0  0  2  0  0  0
   11.9420    0.4459    0.0000 C   0  0
   13.3753    0.4591    0.0000 N   0  0
   14.0939    0.0558    0.0000 C   0  0
   14.8025    0.4765    0.0000 C   0  0
   14.1040   -0.7683    0.0000 O   0  0
   15.5208    0.0700    0.0000 C   0  0
   16.2274    0.4872    0.0000 C   0  0
   16.2214    1.3116    0.0000 C   0  0
   15.5029    1.7171    0.0000 C   0  0
   14.7903    1.2981    0.0000 C   0  0
   16.9444    0.0812    0.0000 C   0  0
   16.9514   -0.7429    0.0000 F   0  0
   17.6546    0.4993    0.0000 F   0  0
   17.6537   -0.3296    0.0000 F   0  0
   15.4957    2.5411    0.0000 C   0  0
   16.2056    2.9594    0.0000 N   0  0
   14.7783    2.9468    0.0000 C   0  0
   15.4881    3.3696    0.0000 C   0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5  6  2  0
 21 23  1  6
  8 11  2  0
 23 24  1  0
  2  6  1  0
 24 25  1  0
  3 12  1  0
 24 26  2  0
 25 27  2  0
 12 13  1  0
  5  3  1  0
 13 14  2  0
  1  2  2  0
 25 31  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 14 15  1  0
 28 32  1  0
 15 18  2  0
 32 33  1  0
  3  4  2  0
 32 34  1  0
 17 16  2  0
 32 35  1  0
 16 13  1  0
 30 36  1  0
 17 18  1  0
 36 37  1  0
  4  1  1  0
 36 38  1  0
  5 10  1  0
 36 39  1  0
M  END

><pIC50 value against TTDS00008>
8.20760831050175

><pIC50 value against TTDS00346>
8.3767507096021

$$$$

  SciTegic01161211242D

 35 39  0  0  0  0            999 V2000
   -0.3572   -0.4125    0.0000 C   0  0
   -0.3572    0.4125    0.0000 N   0  0
    0.3572    0.8250    0.0000 C   0  0
    1.0717    0.4125    0.0000 C   0  0
    1.0717   -0.4125    0.0000 C   0  0
    1.7862   -0.8250    0.0000 C   0  0
    1.7862   -1.6500    0.0000 C   0  0
    1.0717   -2.0625    0.0000 C   0  0
    0.3572   -1.6500    0.0000 C   0  0
    0.3572   -0.8250    0.0000 C   0  0
   -1.0717   -0.8250    0.0000 N   0  0
    2.5006   -0.4125    0.0000 N   0  0
   -1.7862   -0.4125    0.0000 C   0  0
   -2.5006   -0.8250    0.0000 C   0  0
   -3.2151   -0.4125    0.0000 C   0  0
   -3.2151    0.4125    0.0000 C   0  0
   -2.5006    0.8250    0.0000 C   0  0
   -1.7862    0.4125    0.0000 C   0  0
   -3.9296   -0.8250    0.0000 C   0  0
   -4.3421   -0.1105    0.0000 F   0  0
   -3.5171   -1.5395    0.0000 F   0  0
   -4.6441   -1.2375    0.0000 F   0  0
    3.2151   -0.8250    0.0000 C   0  0
    3.9296   -0.4125    0.0000 C   0  0
    4.6441   -0.8250    0.0000 C   0  0
    4.6441   -1.6500    0.0000 C   0  0
    3.9296   -2.0625    0.0000 C   0  0
    3.2151   -1.6500    0.0000 N   0  0
    4.6441    1.6500    0.0000 C   0  0
    4.6441    0.8250    0.0000 N   0  0
    3.9296    0.4125    0.0000 C   0  0
    3.2151    0.8250    0.0000 C   0  0
    3.2151    1.6500    0.0000 C   0  0
    3.9296    2.0625    0.0000 N   0  0
    2.5006   -2.0625    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  1 11  1  0
  6 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 15 19  1  0
 11 13  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 24 31  1  0
 12 23  1  0
  7 35  1  0
M  END

><pIC50 value against TTDS00008>
6.11918640771921

><pIC50 value against TTDS00346>
7.27572413039921

$$$$

  SciTegic12111210002D

 32 34  0  0  0  0            999 V2000
    0.1958    4.8792    0.0000 C   0  0
    0.1958    5.7042    0.0000 C   0  0
   -1.2333    2.4083    0.0000 C   0  0
   -0.5208   -3.7792    0.0000 C   0  0
   -0.5208   -2.9542    0.0000 C   0  0
   -1.2333    3.2333    0.0000 N   0  0
   -1.2333   -2.5417    0.0000 C   0  0
    0.9083    4.4667    0.0000 C   0  0
   -1.9500    1.9958    0.0000 N   0  0
   -0.5208    4.4667    0.0000 C   0  0
    0.1958   -2.5417    0.0000 N   0  0
   -1.2333   -1.7167    0.0000 C   0  0
   -0.5208    3.6458    0.0000 C   0  0
   -0.5208    1.9958    0.0000 O   0  0
    0.1958   -4.1917    0.0000 O   0  0
   -1.9500   -1.3042    0.0000 O   0  0
    1.0208    5.7042    0.0000 F   0  0
    0.1958    6.5292    0.0000 F   0  0
   -0.6292    5.7042    0.0000 F   0  0
    0.9083    3.6458    0.0000 C   0  0
   -1.2333   -4.1917    0.0000 N   0  0
   -1.9500    1.1708    0.0000 C   0  0
   -1.9500   -0.4792    0.0000 C   0  0
    0.1958   -1.7167    0.0000 C   0  0
    0.1958    3.2333    0.0000 C   0  0
    1.6250    4.8792    0.0000 Cl  0  0
   -0.5208   -1.3042    0.0000 C   0  0
   -1.2333    0.7583    0.0000 C   0  0
   -2.6625    0.7583    0.0000 C   0  0
   -1.2333   -0.0667    0.0000 C   0  0
   -2.6625   -0.0667    0.0000 C   0  0
   -1.2333   -5.0167    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  7  2  0
  6 13  1  0
  7 12  1  0
  8  1  1  0
  9  3  1  0
 10  1  2  0
 11 24  2  0
 12 16  1  0
 13 10  1  0
 14  3  2  0
 15  4  2  0
 16 23  1  0
 17  2  1  0
 18  2  1  0
 19  2  1  0
 20  8  2  0
 21  4  1  0
 22  9  1  0
 23 30  1  0
 24 27  1  0
 25 13  2  0
 26  8  1  0
 27 12  2  0
 28 22  1  0
 29 22  2  0
 30 28  2  0
 31 29  1  0
 32 21  1  0
 25 20  1  0
 23 31  2  0
  5 11  1  0
M  END

><pIC50 value against TTDS00008>
10.6777807052661

><pIC50 value against TTDS00346>
8.52287874528034

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -2.4071   -9.4645    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6911   -9.8743    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4102   -8.6395    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6973   -8.2243    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9825   -8.6397    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9937   -6.9936    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7032   -7.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2727   -7.3993    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2744   -8.2243    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5097   -8.4809    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9960   -7.8144    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5124   -7.1461    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -8.5250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5085   -7.1679    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4020  -11.1216    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4008  -11.9466    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6856  -12.3579    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6890  -13.1803    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9747  -13.5916    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2599  -13.1779    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2639  -12.3486    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9787  -11.9411    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1192  -10.7143    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1200   -9.8797    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9141   -9.6225    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.4041  -10.2983    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9127  -10.9729    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4558  -13.5883    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1690  -13.1737    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8847  -13.5842    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1666  -12.3487    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8871  -14.4092    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6028  -14.8196    0.0000 C   0  0  0  0  0  0           0  0  0
 23 15  1  0     0  0
  6  7  2  0     0  0
 15 16  1  0     0  0
  7  4  1  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  3  4  1  0     0  0
 19 20  2  0     0  0
  1  2  2  0     0  0
 20 21  1  0     0  0
  4  5  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23 24  2  0     0  0
  5  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 24  1  1  0     0  0
 20 28  1  0     0  0
 11 13  1  0     0  0
 28 29  1  0     0  0
  8  6  1  0     0  0
 29 30  1  0     0  0
 11 14  1  0     0  0
 29 31  2  0     0  0
  1  3  1  0     0  0
 30 32  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDS00346>
6.91364016932525

$$$$

  SciTegic01161211253D

 36 40  0  0  0  0            999 V2000
   -5.1223   -0.8125    0.0000 C   0  0
   -5.1234   -1.6398    0.0000 C   0  0
   -4.4086   -2.0527    0.0000 C   0  0
   -4.4104   -0.3997    0.0000 C   0  0
   -3.6950   -0.8088    0.0000 C   0  0
   -3.6948   -1.6399    0.0000 C   0  0
   -2.9043   -1.8965    0.0000 N   0  0
   -2.4160   -1.2240    0.0000 C   0  0
   -2.9047   -0.5518    0.0000 N   0  0
   -1.5910   -1.2237    0.0000 O   0  0
   -4.4129    0.4253    0.0000 O   0  0
   -3.6996    0.8399    0.0000 C   0  0
   -2.9825    0.4251    0.0000 C   0  0
   -2.2697    0.8390    0.0000 C   0  0
   -2.2717    1.6649    0.0000 C   0  0
   -2.9925    2.0751    0.0000 C   0  0
   -3.7023    1.6588    0.0000 C   0  0
   -1.5542    0.4283    0.0000 N   0  0
   -0.8408    0.8426    0.0000 C   0  0
   -0.1253    0.4319    0.0000 N   0  0
   -0.8428    1.6676    0.0000 O   0  0
    0.5873    0.8461    0.0000 C   0  0
    1.2562    0.3645    0.0000 N   0  0
    1.9241    0.8489    0.0000 N   0  0
    1.6697    1.6338    0.0000 C   0  0
    0.8447    1.6343    0.0000 C   0  0
    2.1551    2.3009    0.0000 C   0  0
    1.2574   -0.4560    0.0000 C   0  0
    0.5420   -0.8692    0.0000 C   0  0
    0.5431   -1.6934    0.0000 C   0  0
    1.2588   -2.1055    0.0000 C   0  0
    1.9749   -1.6873    0.0000 C   0  0
    1.9703   -0.8644    0.0000 C   0  0
    2.9755    2.2141    0.0000 C   0  0
    1.8201    3.0548    0.0000 C   0  0
    2.5625    3.0208    0.0000 C   0  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  8 10  2  0
 20 22  1  0
 22 23  1  0
  5  6  1  0
  4 11  1  0
 11 12  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
  2  3  1  0
 25 27  1  0
 12 13  2  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 33 28  1  0
 23 28  1  0
 15 16  1  0
 27 34  1  0
  6  7  1  0
 27 35  1  0
 16 17  2  0
 27 36  1  0
M  END

><pIC50 value against TTDS00008>
6.70774392864352

><pIC50 value against TTDS00346>
5.50307035192679

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.4929   -9.8145    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2089  -10.2243    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4898   -8.9895    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2027   -8.5743    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9175   -8.9897    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9063   -7.3436    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1968   -7.7566    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6273   -7.7493    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6256   -8.5743    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4097   -8.8309    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8960   -8.1644    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4124   -7.4961    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3042   -8.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4085   -7.5179    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4980  -11.4716    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4992  -12.2966    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2144  -12.7079    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2110  -13.5303    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9253  -13.9416    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6401  -13.5279    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6361  -12.6986    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9213  -12.2911    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7808  -11.0643    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7800  -10.2297    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9859   -9.9725    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4959  -10.6483    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9873  -11.3229    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3558  -13.9383    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0690  -13.5237    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7847  -13.9342    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0666  -12.6987    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7871  -14.7592    0.0000 C   0  0  0  0  0  0           0  0  0
 23 15  1  0     0  0
  6  7  2  0     0  0
 15 16  1  0     0  0
  7  4  1  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  3  4  1  0     0  0
 19 20  2  0     0  0
  1  2  2  0     0  0
 20 21  1  0     0  0
  4  5  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23 24  2  0     0  0
  5  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 24  1  1  0     0  0
 20 28  1  0     0  0
 11 13  1  0     0  0
 28 29  1  0     0  0
  8  6  1  0     0  0
 29 30  1  0     0  0
 11 14  1  0     0  0
 29 31  2  0     0  0
  1  3  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDS00346>
7.16115090926274

$$$$

  SciTegic01161211253D

 35 39  0  0  0  0            999 V2000
   -5.0514  -11.6750    0.0000 C   0  0
   -5.0526  -12.5023    0.0000 C   0  0
   -4.3378  -12.9152    0.0000 C   0  0
   -4.3396  -11.2622    0.0000 C   0  0
   -3.6242  -11.6713    0.0000 C   0  0
   -3.6239  -12.5024    0.0000 C   0  0
   -2.8335  -12.7590    0.0000 N   0  0
   -2.3451  -12.0865    0.0000 C   0  0
   -2.8339  -11.4143    0.0000 N   0  0
   -1.5201  -12.0862    0.0000 O   0  0
   -4.3420  -10.4372    0.0000 O   0  0
   -3.6288  -10.0226    0.0000 C   0  0
   -2.9116  -10.4374    0.0000 C   0  0
   -2.1989  -10.0235    0.0000 C   0  0
   -2.2009   -9.1976    0.0000 C   0  0
   -2.9216   -8.7874    0.0000 C   0  0
   -3.6314   -9.2037    0.0000 C   0  0
   -1.4834  -10.4342    0.0000 C   0  0
   -0.7699  -10.0199    0.0000 N   0  0
   -1.4813  -11.2592    0.0000 O   0  0
   -0.0544  -10.4306    0.0000 C   0  0
    0.0354  -11.2509    0.0000 C   0  0
    0.8428  -11.4204    0.0000 C   0  0
    1.2536  -10.7049    0.0000 N   0  0
    0.6999  -10.0933    0.0000 N   0  0
    0.8697   -9.2860    0.0000 C   0  0
    1.1803  -12.1733    0.0000 C   0  0
    0.6970  -12.8419    0.0000 C   0  0
    2.0010  -12.2575    0.0000 C   0  0
    1.5875  -12.8833    0.0000 C   0  0
    1.6529   -9.0314    0.0000 C   0  0
    1.8229   -8.2249    0.0000 C   0  0
    1.2083   -7.6733    0.0000 C   0  0
    0.4210   -7.9337    0.0000 C   0  0
    0.2547   -8.7396    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
 21 22  2  0
  8 10  2  0
  5  6  1  0
  4 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 23 27  1  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 27 29  1  0
 13 14  1  0
 27 30  1  0
  1  2  2  0
 26 31  2  0
 14 15  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 15 16  1  0
 33 34  1  0
  6  7  1  0
 34 35  2  0
 35 26  1  0
M  END

><pIC50 value against TTDS00008>
5.86327943284359

><pIC50 value against TTDS00346>
5.96257350205938

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   13.2118   -0.3231    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9175   -0.7441    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2086    0.5245    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9111    0.9511    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6156    0.5243    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6040    2.2155    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9050    1.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2170   -2.0256    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2183   -2.8732    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9231   -3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9196   -4.1407    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6235   -4.5633    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3236   -4.1382    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3195   -3.2862    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6194   -2.8676    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5144   -1.6071    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5136   -0.7497    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7321   -0.4854    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.1798    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7334   -1.8728    0.0000 N   0  0  3  0  0  0           0  0  0
   15.3079    1.8026    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3087    0.9511    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4693   -2.6783    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0633   -4.5522    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7916   -4.1186    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5312   -4.5325    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7803   -3.2710    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5426   -5.3800    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0431    2.2242    0.0000 S   0  0  0  0  0  0           0  0  0
   16.7760    1.7982    0.0000 C   0  0  3  0  0  0           0  0  0
   17.5042    1.3785    0.0000 F   0  0  0  0  0  0           0  0  0
   16.3513    1.0647    0.0000 F   0  0  0  0  0  0           0  0  0
   17.2068    2.5283    0.0000 F   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
 16 17  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
 16  8  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 21 22  2  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  9 10  1  0     0  0
 20 23  1  0     0  0
  4  5  2  0     0  0
 13 24  1  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
  5 22  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 25 27  2  0     0  0
 17  1  1  0     0  0
 26 28  1  0     0  0
 12 13  2  0     0  0
 21 29  1  0     0  0
 21  6  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  1  3  1  0     0  0
 30 32  1  0     0  0
 14 15  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.20760831050175

><pIC50 value against TTDS00346>
6.81247927916354

$$$$

  SciTegic01161211242D

 36 41  0  0  0  0            999 V2000
   -4.7386   -0.3467    0.0000 N   0  0
   -5.2236    0.3207    0.0000 C   0  0
   -4.7386    0.9881    0.0000 C   0  0
   -3.9540    0.7332    0.0000 C   0  0
   -3.2396    1.1457    0.0000 C   0  0
   -2.5251    0.7332    0.0000 C   0  0
   -2.5251   -0.0918    0.0000 C   0  0
   -3.2396   -0.5043    0.0000 C   0  0
   -3.9540   -0.0918    0.0000 C   0  0
   -6.0486    0.3207    0.0000 O   0  0
   -1.8106   -0.5043    0.0000 N   0  0
   -1.0961   -0.0918    0.0000 C   0  0
   -1.0961    0.7332    0.0000 N   0  0
   -0.3817    1.1457    0.0000 C   0  0
    0.3328    0.7332    0.0000 C   0  0
    0.3328   -0.0918    0.0000 C   0  0
    1.0473   -0.5043    0.0000 C   0  0
    1.0473   -1.3293    0.0000 C   0  0
    0.3328   -1.7418    0.0000 C   0  0
   -0.3817   -1.3293    0.0000 C   0  0
   -0.3817   -0.5043    0.0000 C   0  0
    3.9052    1.1457    0.0000 N   0  0
    4.6196    0.7332    0.0000 C   0  0
    4.6196   -0.0918    0.0000 N   0  0
    3.9052   -0.5043    0.0000 C   0  0
    3.1907   -0.0918    0.0000 C   0  0
    2.4762   -0.5043    0.0000 C   0  0
    1.7617   -0.0918    0.0000 C   0  0
    1.7617    0.7332    0.0000 C   0  0
    2.4762    1.1457    0.0000 C   0  0
    3.1907    0.7332    0.0000 C   0  0
    5.3341    1.1457    0.0000 N   0  0
    6.0486    0.7332    0.0000 C   0  0
    1.7617   -1.7418    0.0000 C   0  0
   -5.4531    1.4006    0.0000 C   0  0
   -4.4031    1.7418    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
  2 10  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 12 21  1  0
 16 21  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 22 31  2  0
 26 31  1  0
 32 33  1  0
 23 32  1  0
 17 28  1  0
 18 34  1  0
 11 12  1  0
  7 11  1  0
  3 35  1  0
  3 36  1  0
M  END

><pIC50 value against TTDS00008>
6.61978875828839

><pIC50 value against TTDS00346>
7.56863623584101

$$$$

  SciTegic01161211242D

 34 38  0  0  0  0            999 V2000
    3.1346    0.8128    0.0000 N   0  0
    3.8491    0.4003    0.0000 C   0  0
    3.8491   -0.4247    0.0000 N   0  0
    3.1346   -0.8372    0.0000 C   0  0
    2.4202   -0.4247    0.0000 C   0  0
    1.7057   -0.8372    0.0000 C   0  0
    0.9912   -0.4247    0.0000 C   0  0
    0.9912    0.4003    0.0000 C   0  0
    1.7057    0.8128    0.0000 C   0  0
    2.4202    0.4003    0.0000 C   0  0
    4.5636    0.8128    0.0000 N   0  0
    5.2780    0.4003    0.0000 C   0  0
   -1.8667   -0.4247    0.0000 C   0  0
   -1.8667    0.4003    0.0000 N   0  0
   -1.1522    0.8128    0.0000 C   0  0
   -0.4377    0.4003    0.0000 C   0  0
   -0.4377   -0.4247    0.0000 C   0  0
    0.2767   -0.8372    0.0000 C   0  0
    0.2767   -1.6622    0.0000 C   0  0
   -0.4377   -2.0747    0.0000 C   0  0
   -1.1522   -1.6622    0.0000 C   0  0
   -1.1522   -0.8372    0.0000 C   0  0
    0.9912   -2.0747    0.0000 C   0  0
   -2.5811   -0.8372    0.0000 N   0  0
   -4.0493   -0.7602    0.0000 N   0  0
   -4.6013   -0.1471    0.0000 N   0  0
   -4.1888    0.5673    0.0000 C   0  0
   -3.3818    0.3958    0.0000 C   0  0
   -3.2956   -0.4247    0.0000 C   0  0
   -4.2208   -1.5672    0.0000 C   0  0
   -4.5244    1.3210    0.0000 C   0  0
   -5.2780    0.9854    0.0000 C   0  0
   -4.8599    2.0747    0.0000 C   0  0
   -3.7707    1.6566    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  2 11  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 13 22  1  0
 17 22  2  0
 19 23  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 25 29  1  0
 24 29  1  0
 25 30  1  0
 31 32  1  0
 31 34  1  0
 31 33  1  0
 27 31  1  0
 13 24  1  0
  7 18  1  0
M  END

><pIC50 value against TTDS00008>
6.63827216398241

><pIC50 value against TTDS00346>
7.65757731917779

$$$$
