
  SciTegic01161211222D

 32 35  0  0  0  0            999 V2000
    1.4289   -0.2063    0.0000 C   0  0
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   -0.7145    1.0313    0.0000 C   0  0
    0.0000    1.4438    0.0000 C   0  0
    0.7145    1.0313    0.0000 C   0  0
    1.4289   -1.0312    0.0000 O   0  0
    2.1434    0.2063    0.0000 N   0  0
    2.8579   -0.2062    0.0000 C   0  0
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    5.0013    0.2063    0.0000 C   0  0
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    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
   -4.2868   -0.2062    0.0000 N   0  0
   -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
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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 TTDC00161>
8.74472749489669

><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
   14.5798   -2.3293    0.0000 C   0  0
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   16.0154   -0.6952    0.0000 C   0  0
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   17.4480   -3.9966    0.0000 C   0  0
   17.4492   -4.8216    0.0000 O   0  0
   18.1618   -3.5829    0.0000 N   0  0
   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
   19.5833   -6.8750    0.0000 F   0  0
   21.0183   -5.2258    0.0000 C   0  0
   21.7315   -4.8112    0.0000 N   0  0
   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
   15.6085    1.4057    0.0000 C   0  0
   15.3519    0.6216    0.0000 N   0  0
   14.5660    0.3708    0.0000 C   0  0
   15.1251    2.0742    0.0000 C   0  0
   15.4623    2.8271    0.0000 N   0  0
   14.3044    1.9898    0.0000 O   0  0
   24.5850   -3.9894    0.0000 C   0  0
   25.2998   -3.5775    0.0000 O   0  0
   14.9789    3.4956    0.0000 C   0  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
  4 11  1  0
 20 23  1  0
  5  6  2  0
 17 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
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  1  2  2  0
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 28 29  1  0
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 28 31  1  0
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  3  4  2  0
 15 16  1  0
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 16 17  2  0
 32 33  1  0
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 34 35  1  0
 35 10  1  0
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 17 18  1  0
 34 37  1  0
  8  9  3  0
 37 38  1  0
 18 19  2  0
 37 39  2  0
 19 14  1  0
 31 40  1  0
  4  5  1  0
 40 41  1  0
 16 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDC00161>
8.65757731917779

><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
    1.4289    1.0313    0.0000 C   0  0
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    2.1434   -0.2063    0.0000 C   0  0
    2.1434   -1.0313    0.0000 C   0  0
    1.4289   -1.4438    0.0000 C   0  0
    0.7145   -1.0313    0.0000 C   0  0
    0.7145   -0.2063    0.0000 C   0  0
   -0.7145   -0.2063    0.0000 N   0  0
    2.8579    0.2062    0.0000 N   0  0
    2.8579   -1.4438    0.0000 C   0  0
   -1.4289    0.2062    0.0000 C   0  0
   -2.1434   -0.2063    0.0000 C   0  0
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   -2.8579    1.0312    0.0000 C   0  0
   -2.1434    1.4438    0.0000 C   0  0
   -1.4289    1.0313    0.0000 C   0  0
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    3.5724   -0.2063    0.0000 C   0  0
    4.2868    0.2062    0.0000 C   0  0
    5.0013   -0.2063    0.0000 C   0  0
    5.0013   -1.0313    0.0000 C   0  0
    4.2868   -1.4438    0.0000 C   0  0
    3.5724   -1.0313    0.0000 N   0  0
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    5.0013    1.4437    0.0000 N   0  0
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    3.5724   -2.6813    0.0000 Cl  0  0
  1  2  2  0
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  3  4  2  0
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  6  7  2  0
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 34 35  2  0
 27 35  1  0
 30 35  1  0
 22 34  1  0
 12 21  1  0
M  END

><pIC50 value against TTDC00161>
6.92081875395237

><pIC50 value against TTDS00346>
8.74472749489669

$$$$

  Mrv0541 04051115152D          

 40 46  0  0  0  0            999 V2000
    1.6387   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -0.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    2.2141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9796   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7938   -3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -3.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -4.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -4.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -4.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -4.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
 17  4  1  0  0  0  0
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  8  7  1  0  0  0  0
 13  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 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 TTDC00161>
6.1249387366083

><pIC50 value against TTDS00346>
6.26760624017703

$$$$

  SciTegic01161211232D

 33 36  0  0  0  0            999 V2000
   -0.3572   -0.4125    0.0000 C   0  0
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    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
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    3.9296   -2.0625    0.0000 C   0  0
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    3.9296    2.0625    0.0000 N   0  0
    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
  5  6  2  0
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 10 11  1  0
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 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 TTDC00161>
8.44369749923271

><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
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    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
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    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
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    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
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  1  2  2  0
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 34 35  3  0
 30 34  1  0
 11 28  1  0
M  END

><pIC50 value against TTDC00161>
8.09151498112135

><pIC50 value against TTDS00346>
7.58502665202918

$$$$

  Mrv0541 04051115152D          

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    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
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    0.5169    5.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
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 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDC00161>
7.60205999132796

><pIC50 value against TTDS00346>
7.07883394936226

$$$$

  SciTegic02211115552D

 42 49  0  0  0  0            999 V2000
   12.2354  -24.1900    0.0000 C   0  0
   12.2342  -25.0182    0.0000 C   0  0
   12.9497  -25.4315    0.0000 N   0  0
   12.9479  -23.7769    0.0000 C   0  0
   14.4547  -25.2738    0.0000 C   0  0
   14.9429  -24.6014    0.0000 C   0  0
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   13.6643  -25.0174    0.0000 C   0  0
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   16.1794  -25.3161    0.0000 C   0  0
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   16.1767  -23.8864    0.0000 C   0  0
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   13.6582  -22.5395    0.0000 C   0  0
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   12.2285  -22.5460    0.0000 C   0  0
   12.9347  -20.4819    0.0000 N   0  0
   13.6497  -20.0665    0.0000 C   0  0
   13.6465  -19.2415    0.0000 C   0  0  1  0  0  0
   12.9290  -18.8308    0.0000 N   0  0
   12.2133  -19.2512    0.0000 C   0  0
   12.2200  -20.0749    0.0000 C   0  0  2  0  0  0
   14.7094  -26.0576    0.0000 C   0  0
   15.2188  -27.6281    0.0000 C   0  0
   15.7720  -27.0093    0.0000 C   0  0
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   14.4102  -27.4560    0.0000 C   0  0
   14.1597  -26.6726    0.0000 C   0  0
   12.7999  -19.4855    0.0000 C   0  0
   11.3902  -20.0736    0.0000 H   0  0
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   12.9244  -18.0050    0.0000 C   0  0
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  4  1  2  0
 20 21  2  0
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 27 22  1  0
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 28 36  2  0
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 27 37  1  0
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 17 18  1  0
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 24 39  1  1
 18 19  2  0
 25 40  1  0
  9  5  2  0
 21 41  1  0
 19 20  1  0
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M  END

><pIC50 value against TTDC00161>
6.53313237964589

><pIC50 value against TTDS00346>
9.79588001734407

$$$$

  SciTegic01161211242D

 34 38  0  0  0  0            999 V2000
   -0.7145   -0.8250    0.0000 C   0  0
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   -1.4289   -1.2375    0.0000 N   0  0
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    3.5724   -2.4750    0.0000 C   0  0
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  1  2  2  0
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 28 33  2  0
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M  END

><pIC50 value against TTDC00161>
7.61978875828839

><pIC50 value against TTDS00346>
7.45593195564972

$$$$

  SciTegic01161211242D

 37 42  0  0  0  0            999 V2000
   -0.0244   -0.8250    0.0000 C   0  0
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    0.6900   -2.0625    0.0000 C   0  0
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   -3.6669    0.2549    0.0000 S   0  0
   -4.1519   -0.4125    0.0000 C   0  0
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  1  2  2  0
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M  END

><pIC50 value against TTDC00161>
8.23657200643706

><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
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   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1 14  1  0  0  0  0
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 11  2  1  0  0  0  0
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 10  4  1  0  0  0  0
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 13  7  1  0  0  0  0
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 10  9  2  0  0  0  0
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M  END

><pIC50 value against TTDC00161>
6.58502665202918

><pIC50 value against TTDS00346>
5.75448733218585

$$$$

  SciTegic01061111512D

 32 35  0  0  0  0            999 V2000
    7.5015  -15.6275    0.0000 N   0  0
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    8.2156  -14.3827    0.0000 N   0  0
    7.4997  -13.9732    0.0000 C   0  0
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    6.7828  -14.3894    0.0000 C   0  0
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    5.5149  -14.8070    0.0000 C   0  0
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    8.9252  -13.1457    0.0000 C   0  0
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    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 TTDC00161>
7.69897000433602

><pIC50 value against TTDS00346>
6.04575749056067

$$$$

  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 TTDC00161>
7.32790214206428

><pIC50 value against TTDS00346>
7.27572413039921

$$$$

  SciTegic01161211242D

 32 36  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0
   -0.7145    0.4125    0.0000 N   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.7145    0.4125    0.0000 C   0  0
    0.7145   -0.4125    0.0000 C   0  0
    1.4289   -0.8250    0.0000 C   0  0
    1.4289   -1.6500    0.0000 C   0  0
    0.7145   -2.0625    0.0000 C   0  0
    0.0000   -1.6500    0.0000 C   0  0
    0.0000   -0.8250    0.0000 C   0  0
   -1.4289   -0.8250    0.0000 N   0  0
    2.1434   -0.4125    0.0000 N   0  0
    2.8579   -0.8250    0.0000 C   0  0
    3.5724   -0.4125    0.0000 C   0  0
    4.2868   -0.8250    0.0000 C   0  0
    4.2868   -1.6500    0.0000 C   0  0
    3.5724   -2.0625    0.0000 C   0  0
    2.8579   -1.6500    0.0000 N   0  0
    4.2868    1.6500    0.0000 C   0  0
    4.2868    0.8250    0.0000 N   0  0
    3.5724    0.4125    0.0000 C   0  0
    2.8579    0.8250    0.0000 C   0  0
    2.8579    1.6500    0.0000 C   0  0
    3.5724    2.0625    0.0000 N   0  0
    2.1434   -2.0625    0.0000 C   0  0
   -2.1434   -0.4125    0.0000 C   0  0
   -2.8579   -0.8250    0.0000 C   0  0
   -3.5724   -0.4125    0.0000 C   0  0
   -3.5724    0.4125    0.0000 C   0  0
   -2.8579    0.8250    0.0000 C   0  0
   -2.1434    0.4125    0.0000 C   0  0
   -4.2868    0.8250    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
 14 21  1  0
 12 13  1  0
  7 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 29 32  1  0
 11 26  1  0
M  END

><pIC50 value against TTDC00161>
6.2839966563652

><pIC50 value against TTDS00346>
7.46852108295774

$$$$

  SciTegic01161211242D

 35 39  0  0  0  0            999 V2000
   -3.9296    0.4125    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
   -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
   -4.6441    0.8250    0.0000 N   0  0
   -1.0717   -1.2375    0.0000 N   0  0
   -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
    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  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  3  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 10 19  1  0
 14 19  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 33 34  1  0
 31 33  1  0
 22 29  1  0
 20 21  1  0
 15 20  1  0
 16 35  1  0
  9 10  1  0
  5  9  1  0
M  END

><pIC50 value against TTDC00161>
6.39794000867204

><pIC50 value against TTDS00346>
7.35654732351381

$$$$

  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 TTDC00161>
6.69897000433602

><pIC50 value against TTDS00346>
7.65757731917779

$$$$
