
  SciTegic11161111432D

 41 45  0  0  0  0            999 V2000
    0.8658  -20.3861    0.0000 N   0  0
    0.1509  -19.9736    0.0000 N   0  0
   -0.5637  -20.3864    0.0000 C   0  0
   -1.2785  -19.9740    0.0000 C   0  0
   -0.5635  -21.2117    0.0000 O   0  0
   -1.2786  -19.1487    0.0000 O   0  0
   -1.9929  -20.3861    0.0000 C   0  0
   -2.6741  -21.5310    0.0000 N   0  0
   -1.9163  -21.2042    0.0000 C   0  0
   -3.2191  -20.9113    0.0000 C   0  0
   -2.7985  -20.2040    0.0000 C   0  0
   -3.2006  -19.4881    0.0000 C   0  0
   -4.0233  -19.4784    0.0000 C   0  0
   -4.4421  -20.1905    0.0000 C   0  0
   -4.0375  -20.9034    0.0000 C   0  0
    1.5803  -19.9733    0.0000 C   0  0
    2.2951  -20.3857    0.0000 C   0  0
    2.2898  -21.2080    0.0000 C   0  0
    3.0038  -21.6203    0.0000 C   0  0
    3.7194  -21.2075    0.0000 C   0  0
    3.7165  -20.3779    0.0000 C   0  0
    3.0020  -19.9693    0.0000 C   0  0
    1.5801  -19.1480    0.0000 O   0  0
    4.4347  -21.6190    0.0000 C   0  0
    4.4332  -22.4417    0.0000 C   0  0
    5.1478  -22.8531    0.0000 C   0  0
    5.8628  -22.4393    0.0000 C   0  0
    5.8589  -21.6098    0.0000 C   0  0
    5.1438  -21.2021    0.0000 C   0  0
    6.5714  -21.1935    0.0000 C   0  0
    7.2883  -21.6025    0.0000 O   0  0
    8.0009  -21.1863    0.0000 C   0  0
    8.7158  -21.6002    0.0000 C   0  0
    9.4280  -21.1846    0.0000 C   0  0
    9.4242  -20.3584    0.0000 C   0  0
    8.7023  -19.9497    0.0000 C   0  0
    7.9932  -20.3676    0.0000 C   0  0
   10.1362  -19.9413    0.0000 C   0  0
   10.8535  -20.3493    0.0000 C   0  0
   11.5656  -19.9321    0.0000 O   0  0
   12.2829  -20.3401    0.0000 C   0  0
 19 20  2  0
  3  5  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 16 23  2  0
  4  6  2  0
 20 24  1  0
 11 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  4  7  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
  7 11  1  0
 28 30  1  0
 14 15  2  0
 30 31  1  0
 15 10  1  0
 31 32  1  0
  3  4  1  0
 32 33  2  0
  1 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 10  8  1  0
 36 37  2  0
 37 32  1  0
 17 18  2  0
 35 38  1  0
  8  9  1  0
 38 39  1  0
 18 19  1  0
 39 40  1  0
  9  7  2  0
 40 41  1  0
M  END

><pIC50 value against TTDC00110>
5.05551732784983

><pIC50 value against TTDS00269>
6.16749108729376

$$$$

  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
   15.1319   -0.0333    0.0000 C   0  0
   15.1307   -0.8607    0.0000 C   0  0
   15.8456   -1.2735    0.0000 C   0  0
   16.5620   -0.8602    0.0000 C   0  0
   16.5591   -0.0297    0.0000 C   0  0
   15.8438    0.3795    0.0000 C   0  0
   14.4159   -1.2726    0.0000 O   0  0
   15.8454   -2.0985    0.0000 O   0  0
   17.2771   -1.2716    0.0000 O   0  0
   17.2784   -2.0966    0.0000 C   0  0
   15.1308   -2.5109    0.0000 C   0  0
   13.7018   -0.8595    0.0000 C   0  0
   15.8413    1.2045    0.0000 N   0  0
   16.5545    1.6191    0.0000 C   0  0
   17.2681    1.2063    0.0000 N   0  0
   17.9808    1.6203    0.0000 C   0  0
   17.9788    2.4462    0.0000 C   0  0
   17.2581    2.8563    0.0000 C   0  0
   16.5483    2.4400    0.0000 N   0  0
   18.6963    1.2096    0.0000 N   0  0
   19.4098    1.6239    0.0000 C   0  0
   20.1231    1.2095    0.0000 C   0  0
   20.1139    2.8595    0.0000 N   0  0
   19.4039    2.4436    0.0000 C   0  0
   20.8344    2.4490    0.0000 C   0  0
   20.8349    1.6268    0.0000 C   0  0
   21.5460    1.2179    0.0000 C   0  0
   22.2572    1.6301    0.0000 C   0  0
   22.2527    2.4554    0.0000 C   0  0
   21.5410    2.8606    0.0000 C   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  3  8  1  0
 16 17  2  0
 17 18  1  0
  4  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 26  1  0
  8 11  1  0
 25 23  1  0
  5  6  2  0
 23 24  2  0
 24 21  1  0
  7 12  1  0
  6  1  1  0
 25 26  1  0
  6 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  2  7  1  0
 29 30  1  0
 30 25  2  0
M  END

><pIC50 value against TTDC00110>
5.67571754470231

><pIC50 value against TTDS00269>
8.60205999132796

$$$$

  CDK    9/16/09,9:20

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.4389    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -0.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    1.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 15  1  0  0  0  0 
  5  8  1  0  0  0  0 
 14 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8 17  2  0  0  0  0 
  7 10  1  0  0  0  0 
  4 18  1  0  0  0  0 
  9  8  1  0  0  0  0 
  1 19  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 20  1  0  0  0  0 
M  END

><pIC50 value against TTDC00110>
5.35654732351381

><pIC50 value against TTDS00269>
5.06550154875643

$$$$

  SciTegic11161111432D

 42 46  0  0  0  0            999 V2000
    1.5615  -14.8226    0.0000 N   0  0
    0.8468  -14.4102    0.0000 N   0  0
    0.1324  -14.8230    0.0000 C   0  0
   -0.5823  -14.4106    0.0000 C   0  0
    0.1325  -15.6481    0.0000 O   0  0
   -0.5825  -13.5856    0.0000 O   0  0
   -1.2966  -14.8226    0.0000 C   0  0
   -1.9776  -15.9673    0.0000 N   0  0
   -1.2200  -15.6405    0.0000 C   0  0
   -2.5225  -15.3476    0.0000 C   0  0
   -2.1019  -14.6405    0.0000 C   0  0
   -2.5041  -13.9248    0.0000 C   0  0
   -3.3265  -13.9151    0.0000 C   0  0
   -3.7453  -14.6271    0.0000 C   0  0
   -3.3407  -15.3398    0.0000 C   0  0
    2.2759  -14.4099    0.0000 C   0  0
    2.9905  -14.8223    0.0000 C   0  0
    2.9852  -15.6444    0.0000 C   0  0
    3.6991  -16.0566    0.0000 C   0  0
    4.4144  -15.6439    0.0000 C   0  0
    4.4116  -14.8145    0.0000 C   0  0
    3.6972  -14.4059    0.0000 C   0  0
    2.2757  -13.5849    0.0000 O   0  0
    5.1296  -16.0553    0.0000 C   0  0
    5.1282  -16.8778    0.0000 C   0  0
    5.8426  -17.2891    0.0000 C   0  0
    6.5575  -16.8754    0.0000 C   0  0
    6.5535  -16.0460    0.0000 C   0  0
    5.8386  -15.6385    0.0000 C   0  0
    7.2659  -15.6299    0.0000 C   0  0
    7.9825  -16.0388    0.0000 O   0  0
    8.6950  -15.6226    0.0000 C   0  0
    9.4097  -16.0364    0.0000 C   0  0
   10.1217  -15.6210    0.0000 C   0  0
   10.1180  -14.7950    0.0000 C   0  0
    9.3963  -14.3863    0.0000 C   0  0
    8.6873  -14.8042    0.0000 C   0  0
    9.4112  -16.8615    0.0000 C   0  0
   10.8299  -14.3778    0.0000 C   0  0
   11.5471  -14.7858    0.0000 C   0  0
   10.8246  -13.5529    0.0000 C   0  0
   11.5387  -13.9597    0.0000 C   0  0
  3  5  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 16 23  2  0
  4  6  2  0
 20 24  1  0
 11 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  4  7  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
  7 11  1  0
 28 30  1  0
 14 15  2  0
 30 31  1  0
 15 10  1  0
 31 32  1  0
  3  4  1  0
 32 33  2  0
  1 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 10  8  1  0
 36 37  2  0
 37 32  1  0
 17 18  2  0
 33 38  1  0
  8  9  1  0
 35 39  1  0
 18 19  1  0
 39 40  1  0
  9  7  2  0
 39 41  1  0
 19 20  2  0
 39 42  1  0
M  END

><pIC50 value against TTDC00110>
5.38721614328026

><pIC50 value against TTDS00269>
6.17392519729917

$$$$

  CDK    9/16/09,9:51

 36 40  0  0  0  0  0  0  0  0999 V2000
   12.5194   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5182  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2313   -9.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466   -9.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9469  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7374  -11.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2257  -10.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369   -9.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010   -9.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028   -8.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923   -8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755   -8.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737   -9.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0888   -9.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0508  -10.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4623  -11.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2837  -11.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6998  -10.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2883   -9.6975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4606   -9.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0417   -8.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0483  -11.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4593  -12.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0454  -13.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4564  -13.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2333  -12.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -8.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -8.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336   -8.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -8.7399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1238  -14.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7358  -15.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4512  -14.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2812  -14.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6479  -16.1085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
 16 21  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 17 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 27  1  0  0  0  0 
 10 15  1  0  0  0  0 
 13 28  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 29  1  0  0  0  0 
 12 13  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  1  0  0  0  0 
 26 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 10  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00110>
5.39902710431325

><pIC50 value against TTDS00269>
7.46852108295774

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
   -1.9373  -18.9515    0.0000 C   0  0
   -1.9585  -19.7789    0.0000 C   0  0
   -1.2540  -20.2065    0.0000 C   0  0
   -0.5279  -19.8126    0.0000 C   0  0
   -0.5113  -18.9816    0.0000 C   0  0
   -1.2164  -18.5582    0.0000 C   0  0
    0.2108  -18.5824    0.0000 C   0  0
    0.8832  -19.0657    0.0000 C   0  0
    1.5499  -18.5797    0.0000 C   0  0
    1.2936  -17.7953    0.0000 N   0  0
    0.4687  -17.7969    0.0000 N   0  0
    1.7774  -17.1271    0.0000 C   0  0
    2.5981  -17.2118    0.0000 C   0  0
    0.8865  -19.8907    0.0000 C   0  0
    0.1730  -20.3023    0.0000 C   0  0
    0.1758  -21.1266    0.0000 C   0  0
    0.8925  -21.5372    0.0000 N   0  0
    1.6014  -20.2945    0.0000 C   0  0
    1.6101  -21.1140    0.0000 C   0  0
    2.3921  -21.3590    0.0000 N   0  0
    2.8668  -20.6909    0.0000 C   0  0
    2.3780  -20.0331    0.0000 C   0  0
   -2.6825  -20.1742    0.0000 N   0  0
   -2.7021  -20.9991    0.0000 C   0  0
   -3.4262  -21.3945    0.0000 N   0  0
   -1.9976  -21.4285    0.0000 O   0  0
   -4.1306  -20.9651    0.0000 C   0  0
   -4.1099  -20.1395    0.0000 C   0  0
   -5.5367  -20.1022    0.0000 C   0  0
   -5.5583  -20.9279    0.0000 C   0  0
   -4.8103  -19.7103    0.0000 C   0  0
   -4.8535  -21.3617    0.0000 C   0  0
  7  8  1  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  2  0
  9 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 11  1  0
  2 23  1  0
 11  7  2  0
 23 24  1  0
  5  6  2  0
 24 25  1  0
 10 12  1  0
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  6  1  1  0
 25 27  1  0
 27 28  2  0
 12 13  1  0
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  1  2  2  0
  8 14  1  0
  5  7  1  0
 14 15  2  0
 27 32  1  0
 28 31  1  0
 31 29  2  0
 30 32  2  0
M  END

><pIC50 value against TTDC00110>
6.5003129173816

><pIC50 value against TTDS00269>
6.80134291304558

$$$$

  SciTegic01161211232D

 34 38  0  0  0  0            999 V2000
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   -0.3032    3.2734    0.0000 O   0  0
   -1.1947   -0.7952    0.0000 C   0  0
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    3.9834   -1.6737    0.0000 C   0  0
    3.9834   -0.8519    0.0000 C   0  0
    3.2704   -0.4369    0.0000 C   0  0
    4.6965   -0.4369    0.0000 Cl  0  0
   -1.0572    1.9565    0.0000 N   0  0
    1.1270    3.2734    0.0000 N   0  0
    1.1271   -0.8519    0.0000 O   0  0
 11 12  1  0
 12 13  1  0
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 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 15  1  0
 19 20  2  0
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 22 23  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
 23 24  1  0
 24 25  1  0
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 29 30  2  0
 30 25  1  0
 29 31  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 18 33  1  0
 33 19  1  0
 32 11  1  0
 14 32  1  0
 24 34  1  6
M  END

><pIC50 value against TTDC00110>
5.31247103878537

><pIC50 value against TTDS00269>
7

$$$$

  SciTegic11161111432D

 41 45  0  0  0  0            999 V2000
    1.1869   -9.5174    0.0000 N   0  0
    0.4719   -9.1049    0.0000 N   0  0
   -0.2427   -9.5177    0.0000 C   0  0
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   -1.6723   -9.5174    0.0000 C   0  0
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    3.3234   -9.1006    0.0000 C   0  0
    1.9014   -8.2791    0.0000 O   0  0
    4.7564  -10.7505    0.0000 C   0  0
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   11.1800  -10.3095    0.0000 F   0  0
   11.1762  -11.1346    0.0000 F   0  0
 19 20  2  0
  3  5  2  0
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  2  3  1  0
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 22 17  1  0
 10 11  2  0
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  4  6  2  0
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 11 12  1  0
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  1  2  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  4  7  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
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 28 30  1  0
 14 15  2  0
 30 31  1  0
 15 10  1  0
 31 32  1  0
  3  4  1  0
 32 33  2  0
  1 16  1  0
 33 34  1  0
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 16 17  1  0
 35 36  1  0
 10  8  1  0
 36 37  2  0
 37 32  1  0
 17 18  2  0
 34 38  1  0
  8  9  1  0
 38 39  1  0
 18 19  1  0
 38 40  1  0
  9  7  2  0
 38 41  1  0
M  END

><pIC50 value against TTDC00110>
5.11918640771921

><pIC50 value against TTDS00269>
6.00436480540245

$$$$

  SciTegic11161111432D

 41 45  0  0  0  0            999 V2000
    1.3374   -4.3621    0.0000 N   0  0
    0.6222   -3.9494    0.0000 N   0  0
   -0.0927   -4.3625    0.0000 C   0  0
   -0.8078   -3.9498    0.0000 C   0  0
   -0.0926   -5.1881    0.0000 O   0  0
   -0.8080   -3.1242    0.0000 O   0  0
   -1.5227   -4.3621    0.0000 C   0  0
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   -1.4461   -5.1805    0.0000 C   0  0
   -2.7493   -4.8875    0.0000 C   0  0
   -2.3286   -4.1798    0.0000 C   0  0
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   -3.5540   -3.4540    0.0000 C   0  0
   -3.9730   -4.1664    0.0000 C   0  0
   -3.5683   -4.8797    0.0000 C   0  0
    2.0523   -3.9491    0.0000 C   0  0
    2.7674   -4.3618    0.0000 C   0  0
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    3.4765   -5.5970    0.0000 C   0  0
    4.1923   -5.1839    0.0000 C   0  0
    4.1895   -4.3540    0.0000 C   0  0
    3.4746   -3.9451    0.0000 C   0  0
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    4.9080   -5.5957    0.0000 C   0  0
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    7.7504   -3.9239    0.0000 C   0  0
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    9.8912   -3.4903    0.0000 F   0  0
 19 20  2  0
  3  5  2  0
 20 21  1  0
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 21 22  2  0
 22 17  1  0
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 16 23  2  0
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 36 38  1  0
  8  9  1  0
 38 39  1  0
 18 19  1  0
 38 40  1  0
  9  7  2  0
 38 41  1  0
M  END

><pIC50 value against TTDC00110>
5.2839966563652

><pIC50 value against TTDS00269>
6.09151498112135

$$$$

  SciTegic01161211243D

 36 41  0  0  0  0            999 V2000
    8.9590  -10.5196    0.0000 C   0  0
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   10.3833  -10.5160    0.0000 C   0  0
   10.3835  -11.3453    0.0000 C   0  0
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   14.2990   -9.3454    0.0000 C   0  0
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    8.2494  -12.5760    0.0000 C   0  0
    6.1046  -12.9792    0.0000 C   0  0
  9  5  1  0
 16 17  1  0
  1  2  2  0
 17 18  2  0
  5  4  2  0
 18 19  1  0
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 19 20  2  0
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 23 28  1  0
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 28 29  1  0
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 13 14  1  0
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 14 15  1  0
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 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  2 30  1  0
 15 16  2  0
 33 36  1  0
M  END

><pIC50 value against TTDC00110>
5.25963731050576

><pIC50 value against TTDS00269>
5.34678748622466

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.5096   -4.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -4.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402   -5.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9278   -5.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6628   -5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -4.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343   -3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3585   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2960   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -9.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -9.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -9.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200  -10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9  7  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
  4  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 10 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00110>
6.85387196432176

><pIC50 value against TTDS00269>
5.19382002601611

$$$$

  SciTegic08241115302D

 32 37  0  0  0  0            999 V2000
   -0.5809   -9.8138    0.0000 C   0  0
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   -0.9943   -9.0977    0.0000 C   0  0
   -0.5809  -11.4675    0.0000 C   0  0
   -0.5809  -12.2944    0.0000 O   0  0
    0.1327  -10.2313    0.0000 C   0  0
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   -2.0810  -11.3137    0.0000 C   0  0
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    3.6997   -9.8174    0.0000 C   0  0
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    4.4176   -8.5771    0.0000 C   0  0
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  4  5  2  0
 26 29  1  0
 29 30  1  0
  1  3  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
M  END

><pIC50 value against TTDC00110>
5.14266750356873

><pIC50 value against TTDS00269>
6

$$$$

          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
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 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
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 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 TTDS00269>
7.45555986268231

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
  -10.1923   -3.8890    0.0000 C   0  0
   -9.4756   -4.3025    0.0000 C   0  0
   -8.7653   -3.8887    0.0000 C   0  0
   -8.7640   -3.0574    0.0000 C   0  0
   -9.4812   -2.6479    0.0000 C   0  0
  -10.9098   -4.3015    0.0000 O   0  0
  -11.6227   -3.8887    0.0000 C   0  0
   -8.0507   -2.6449    0.0000 C   0  0
   -7.3395   -3.0566    0.0000 N   0  0
   -7.3402   -3.8813    0.0000 N   0  0
   -6.5565   -4.1390    0.0000 C   0  0
   -6.0683   -3.4715    0.0000 C   0  0
   -6.5506   -2.8034    0.0000 C   0  0
   -6.2986   -2.0193    0.0000 N   0  0
   -5.2401   -3.4726    0.0000 N   0  0
   -4.8266   -2.7587    0.0000 C   0  0
   -4.0016   -2.7598    0.0000 C   0  0
   -5.2381   -2.0436    0.0000 O   0  0
   -3.5931   -3.4799    0.0000 C   0  0
   -2.7688   -3.4814    0.0000 C   0  0
   -2.3545   -2.7669    0.0000 C   0  0
   -2.7705   -2.0495    0.0000 C   0  0
   -3.5933   -2.0516    0.0000 C   0  0
   -4.0070   -1.3377    0.0000 C   0  0
   -2.3577   -4.1966    0.0000 N   0  0
   -1.5327   -4.1981    0.0000 C   0  0
   -1.1214   -4.9130    0.0000 N   0  0
   -1.1188   -3.4844    0.0000 O   0  0
   -0.2964   -4.9142    0.0000 C   0  0
    0.1128   -5.6299    0.0000 C   0  0
    0.9370   -5.6315    0.0000 C   0  0
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    0.1127   -4.2015    0.0000 C   0  0
    2.1764   -4.9172    0.0000 Cl  0  0
    1.3466   -3.4843    0.0000 C   0  0
    2.1716   -3.4827    0.0000 F   0  0
    0.9327   -2.7707    0.0000 F   0  0
    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 TTDS00269>
7.28718199979215

$$$$

  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 TTDC00110>
6.23657200643706

><pIC50 value against TTDS00269>
6.60205999132796

$$$$

  SciTegic07061118172D

 34 38  0  0  0  0            999 V2000
   19.6797   -9.0550    0.0000 N   0  0
   19.6786   -9.8825    0.0000 C   0  0
   20.3935  -10.2954    0.0000 N   0  0
   21.1099   -9.8820    0.0000 C   0  0
   21.1071   -9.0514    0.0000 C   0  0
   20.3917   -8.6423    0.0000 C   0  0
   21.8252  -10.2934    0.0000 N   0  0
   22.5391   -9.8798    0.0000 C   0  0
   23.2508  -10.2916    0.0000 C   0  0
   23.2432   -8.6415    0.0000 N   0  0
   22.5328   -9.0568    0.0000 C   0  0
   23.9634   -9.0527    0.0000 C   0  0
   23.9623   -9.8783    0.0000 C   0  0
   24.6757  -10.2903    0.0000 C   0  0
   25.3906   -9.8778    0.0000 C   0  0
   25.3877   -9.0490    0.0000 C   0  0
   24.6738   -8.6408    0.0000 C   0  0
   18.9637  -10.2944    0.0000 N   0  0
   18.2494   -9.8814    0.0000 C   0  0
   18.2547   -9.0564    0.0000 C   0  0
   17.5414   -8.6434    0.0000 C   0  0
   16.8255   -9.0554    0.0000 C   0  0
   16.8275   -9.8848    0.0000 C   0  0
   17.5415  -10.2940    0.0000 C   0  0
   16.1107   -8.6433    0.0000 O   0  0
   16.1102   -7.8182    0.0000 C   0  0
   15.3955   -7.4060    0.0000 C   0  0
   15.3950   -6.5810    0.0000 C   0  0
   14.6803   -6.1687    0.0000 N   0  0
   14.6860   -5.3443    0.0000 C   0  0
   13.9753   -4.9323    0.0000 C   0  0
   13.2586   -5.3417    0.0000 C   0  0
   13.2570   -6.1677    0.0000 C   0  0
   13.9723   -6.5844    0.0000 C   0  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
  2 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 22 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 29 30  1  0
 13 14  2  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00110>
5.04624030826677

><pIC50 value against TTDS00269>
7.72124639904717

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    0.8816   -8.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4618   -9.4205    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8757  -10.1374    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7007  -10.1441    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1176   -9.4248    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7084   -8.7123    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1120  -10.8595    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9379  -10.8639    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4174  -11.5333    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2046  -11.2813    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2090  -10.4553    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4246  -10.1951    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8691  -11.7636    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5837  -11.3521    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2991  -11.7629    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0089  -11.3484    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0084  -10.5211    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2850  -10.1108    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5755  -10.5290    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.8709  -11.3459    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8726  -10.5194    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1574  -10.1051    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4362  -10.5173    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5858  -10.1044    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2987  -10.5195    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7184  -10.1073    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3600   -9.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
   12.0120  -10.1110    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5858   -9.2826    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2959  -11.3413    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7312  -12.5802    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 10 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 21 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
 24 27  1  0     0  0
 27 28  1  0     0  0
 17 29  1  0     0  0
  1  2  2  0     0  0
  2 30  1  0     0  0
  2  3  1  0     0  0
 28 31  1  0     0  0
  3  4  2  0     0  0
 27 32  2  0     0  0
  4  5  1  0     0  0
 28 33  1  6     0  0
 20 34  2  0     0  0
M  END

><pIC50 value against TTDC00110>
6.76955107862173

><pIC50 value against TTDS00269>
6.15490195998574

$$$$

  CDK    9/16/09,9:54

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3262  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150  -17.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253  -18.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426  -16.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592  -17.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483  -18.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900  -18.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937  -18.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931  -17.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5472  -18.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9256  -12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2014  -11.9758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
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  1  2  2  0  0  0  0 
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 15  8  1  0  0  0  0 
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  8  9  1  0  0  0  0 
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 13 11  1  0  0  0  0 
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 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  2  0  0  0  0 
M  END

><pIC50 value against TTDC00110>
5.48148606012211

><pIC50 value against TTDS00269>
5.39794000867204

$$$$
