
  CDK    9/16/09,9:47

 40 44  0  0  0  0  0  0  0  0999 V2000
    5.9143   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -4.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -4.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -4.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1880   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7028    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2719    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7984   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2015   -1.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0640   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5390   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   -0.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
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 14 19  1  0  0  0  0 
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 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 26 27  2  0  0  0  0 
 23 28  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
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  1  2  1  0  0  0  0 
 36 38  1  0  0  0  0 
  1  4  2  0  0  0  0 
 36 39  1  0  0  0  0 
  2  3  2  0  0  0  0 
 17 40  1  0  0  0  0 
 40 20  1  0  0  0  0 
M  END

><pIC50 value against TTDC00110>
8.92081875395237

><pIC50 value against TTDS00090>
6.40782324260413

$$$$

  Mrv0541 04051115152D          

 36 39  0  0  0  0            999 V2000
    2.4620   -3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    3.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    3.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9682    4.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    1.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1104    2.6845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    2.6845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
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 10  2  2  0  0  0  0
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 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7  9  2  0  0  0  0
 13  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 26  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 27  1  0  0  0  0
 22 30  2  0  0  0  0
 23 29  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 25 33  1  0  0  0  0
M  END

><pIC50 value against TTDC00110>
8.4089353929735

><pIC50 value against TTDS00090>
7.79588001734407

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   19.1724  -19.1857    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8872  -19.5985    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6037  -19.1852    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6008  -18.3547    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1736  -18.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8836  -17.9470    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7119  -17.1446    0.0000 N   0  0  3  0  0  0           0  0  0
   18.8956  -17.0600    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5631  -17.8101    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7563  -17.9828    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2034  -17.3705    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3744  -16.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6593  -16.1511    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0469  -16.7040    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3837  -17.4572    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1276  -16.2261    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9720  -18.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1480  -18.2564    0.0000 S   0  0  0  0  0  0           0  0  0
   14.9774  -19.0636    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6924  -19.4753    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3048  -18.9225    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1117  -19.0941    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2631  -16.5308    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4576  -19.5976    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4570  -20.4226    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7422  -20.8345    0.0000 C   0  0  0  0  0  0           0  0  0
  5  1  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
  3  4  1  0     0  0
 12 16  2  0     0  0
  6  7  1  0     0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  7 23  1  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00110>
5.43179827593301

><pIC50 value against TTDS00090>
7.72124639904717

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
   10.1819  -15.7291    0.0000 C   0  0
   10.1807  -16.5565    0.0000 C   0  0
   10.8956  -16.9694    0.0000 C   0  0
   11.6120  -16.5560    0.0000 C   0  0
   11.6091  -15.7255    0.0000 C   0  0
   10.8938  -15.3164    0.0000 C   0  0
    9.4635  -15.3124    0.0000 N   0  0
    9.4653  -14.4864    0.0000 C   0  0
    8.7548  -14.0742    0.0000 C   0  0
    8.0380  -14.4833    0.0000 N   0  0
    8.0362  -15.3093    0.0000 C   0  0
    8.7513  -15.7261    0.0000 C   0  0
    7.3250  -14.0683    0.0000 C   0  0
   12.3271  -16.9674    0.0000 N   0  0
   13.0409  -16.5538    0.0000 C   0  0
   13.7527  -16.9656    0.0000 C   0  0
   14.4660  -16.5527    0.0000 C   0  0
   14.4652  -15.7268    0.0000 N   0  0
   13.7450  -15.3156    0.0000 C   0  0
   13.0347  -15.7309    0.0000 N   0  0
   15.1810  -16.9644    0.0000 N   0  0
   15.8950  -16.5511    0.0000 C   0  0
   16.6099  -16.9628    0.0000 O   0  0
   15.8941  -15.7261    0.0000 N   0  0
   16.6081  -15.3128    0.0000 C   0  0
   17.3224  -15.7271    0.0000 C   0  0
   18.0359  -15.3146    0.0000 C   0  0
   18.0355  -14.4887    0.0000 C   0  0
   17.3155  -14.0771    0.0000 C   0  0
   16.6049  -14.4921    0.0000 C   0  0
   18.7506  -15.7266    0.0000 O   0  0
   19.4649  -15.3137    0.0000 C   0  0
   15.8887  -14.0827    0.0000 Cl  0  0
   17.3218  -16.5521    0.0000 Cl  0  0
   15.1818  -17.7894    0.0000 C   0  0
    7.3279  -13.2433    0.0000 C   0  0
   17.3117  -13.2521    0.0000 O   0  0
   18.0243  -12.8363    0.0000 C   0  0
   13.7204  -12.5362    0.0000 P   0  0
   14.4349  -12.1237    0.0000 O   0  0
   13.0060  -12.1237    0.0000 O   0  0
   13.3038  -13.2488    0.0000 O   0  0
   14.1288  -13.2488    0.0000 O   0  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
 20 15  1  0
  7 12  1  0
 17 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  1  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
  1  2  2  0
 27 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 26 34  1  0
 21 35  1  0
 16 17  1  0
 13 36  1  0
  4  5  1  0
 29 37  1  0
 17 18  2  0
 37 38  1  0
 39 41  1  0
 39 40  2  0
 39 42  1  0
 39 43  1  0
M  END

><pIC50 value against TTDC00110>
5.52128924448724

><pIC50 value against TTDS00090>
5.48784946307797

$$$$

  SciTegic01091216402D

 31 35  0  0  0  0            999 V2000
   -4.0615    0.3425    0.0000 C   0  0
   -3.3993   -0.1480    0.0000 N   0  0
   -2.7281    0.3301    0.0000 N   0  0
   -2.9755    1.1163    0.0000 C   0  0
   -3.7995    1.1238    0.0000 N   0  0
   -1.7464    1.8451    0.0000 C   0  0
   -1.3285    1.1350    0.0000 C   0  0
   -0.5036    1.1443    0.0000 C   0  0
   -0.0982    1.8647    0.0000 C   0  0
   -0.5238    2.5773    0.0000 C   0  0
   -1.3474    2.5646    0.0000 C   0  0
   -3.4084   -0.9710    0.0000 C   0  0
   -4.1290   -1.3766    0.0000 N   0  0
   -4.1370   -2.2016    0.0000 C   0  0
   -3.4252   -2.6219    0.0000 C   0  0
   -2.7039   -2.2113    0.0000 C   0  0
   -2.6994   -1.3877    0.0000 C   0  0
    0.7258    1.8767    0.0000 C   0  0  2  0  0  0
    1.1467    1.1652    0.0000 C   0  0
    1.9688    1.1738    0.0000 C   0  0
    2.3763    1.8925    0.0000 C   0  0  2  0  0  0
    1.9554    2.6041    0.0000 C   0  0
    1.1270    2.5970    0.0000 C   0  0
    3.1988    1.9010    0.0000 N   0  0
    3.6170    1.1878    0.0000 C   0  0
    4.4392    1.1934    0.0000 C   0  0
    4.8494    1.9105    0.0000 O   0  0
    4.4312    2.6236    0.0000 C   0  0
    3.6028    2.6197    0.0000 C   0  0
   -2.5713    1.8355    0.0000 N   0  0
   -4.8492    0.0947    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 17 12  1  0
  2 12  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
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 18  9  1  1
 24 25  1  0
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 25 26  1  0
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 21 24  1  6
  4 30  1  0
  6 30  1  0
  1 31  1  0
M  END

><pIC50 value against TTDC00110>
6.88605664769316

><pIC50 value against TTDS00090>
9.76955107862173

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -0.7359    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  3  1  0  0  0  0
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 14  7  2  0  0  0  0
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 12  8  2  0  0  0  0
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 23 19  1  0  0  0  0
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 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
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M  END

><pIC50 value against TTDC00110>
5.69897000433602

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
   -2.2043   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22  8  2  0  0  0  0
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 22 21  1  0  0  0  0
 28 26  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00110>
8.74472749489669

><pIC50 value against TTDS00090>
8.39794000867204

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
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   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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  8  5  2  0     0  0
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 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
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 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDC00110>
6.98716277529483

><pIC50 value against TTDS00090>
9.74472749489669

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
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    1.7542   -2.7667    0.0000 F   0  0
  5  6  2  0
 18 20  2  0
  6  1  1  0
 20 21  1  0
  2  7  1  0
 21 22  2  0
  7  8  1  0
 22 23  1  0
  5  9  1  0
 23 24  2  0
 24 18  1  0
  9 10  1  0
 24 25  1  0
 13 14  2  0
 21 26  1  0
 11 12  2  0
 26 27  1  0
 10 11  1  0
 27 28  1  0
 12 13  1  0
 27 29  2  0
 14 10  1  0
 28 30  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 13 16  1  0
 33 34  1  0
  2  3  1  0
 34 35  2  0
 35 30  1  0
 16 17  1  0
 33 36  1  0
  3  4  2  0
 34 37  1  0
 17 18  1  0
 37 38  1  0
  4  5  1  0
 37 39  1  0
 17 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDC00110>
6.71331903064507

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   16.2620   -4.6310    0.0000 N   0  0
   10.1936   -8.2123    0.0000 O   0  0
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   10.5098   -7.0850    0.0000 N   0  0
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   14.1115   -7.1992    0.0000 C   0  0
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   15.2899   -8.0147    0.0000 N   0  0
   15.7596   -7.3379    0.0000 C   0  0
   15.4052   -6.5876    0.0000 C   0  0
   15.8791   -5.9009    0.0000 C   0  0
   15.6040   -5.1317    0.0000 C   0  0
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   17.7204   -4.8280    0.0000 C   0  0
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 10 11  1  0
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 13 14  2  0
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 16 17  1  0
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 19  1  2  0
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 20 21  1  0
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 18 22  2  0
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 14 24  1  0
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  3  2  2  0
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  8  9  1  0
  9 10  2  0
 30 35  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00110>
8.69897000433602

><pIC50 value against TTDS00090>
7.65757731917779

$$$$

  Mrv0541 04051115152D          

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  1  2  1  0  0  0  0
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 40 36  2  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDC00110>
5.77806440017199

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   16.7274    3.3700    0.0000 C   0  0
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   17.4417    2.1286    0.0000 C   0  0
   18.1589    2.5423    0.0000 C   0  0
   18.1560    3.3736    0.0000 C   0  0
   17.4399    3.7832    0.0000 C   0  0
   17.4415    1.3028    0.0000 N   0  0
   16.7263    0.8900    0.0000 C   0  0
   16.0146    1.3062    0.0000 C   0  0
   15.2998    0.8942    0.0000 C   0  0
   15.2992    0.0675    0.0000 C   0  0
   16.0193   -0.3454    0.0000 C   0  0
   16.7311    0.0690    0.0000 C   0  0
   18.8747    2.1305    0.0000 C   0  0
   18.8760    1.3047    0.0000 O   0  0
   19.5892    2.5446    0.0000 N   0  0
   14.5850    1.3076    0.0000 F   0  0
   14.5845   -0.3462    0.0000 O   0  0
   14.5854   -1.1720    0.0000 C   0  0
   14.5849   -2.8216    0.0000 N   0  0
   15.3020   -2.4034    0.0000 C   0  0
   15.2979   -1.5797    0.0000 C   0  0
   20.3050    2.1328    0.0000 C   0  0
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M  END

><pIC50 value against TTDC00110>
8.15490195998574

><pIC50 value against TTDS00090>
6.92081875395237

$$$$
