
  SciTegic10191216002D

 32 33  0  0  0  0            999 V2000
   -3.3917   -5.0792    0.0000 C   0  0
   -3.3917   -5.9042    0.0000 C   0  0
   -2.6796   -6.3125    0.0000 C   0  0
   -1.9676   -5.9042    0.0000 N   0  0
   -1.9676   -5.0792    0.0000 C   0  0
   -2.6796   -4.6625    0.0000 C   0  0
   -3.4000   -4.2500    0.0000 C   0  0
   -3.4029   -3.4250    0.0000 O   0  0
   -4.1130   -4.6650    0.0000 N   0  0
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    0.0898   -4.9626    0.0000 C   0  0
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    1.3274   -4.2480    0.0000 C   0  0
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    0.0876   -3.5343    0.0000 C   0  0
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  2  3  1  0
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  3  4  1  0
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 26 27  1  0
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 11 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 12 15  2  0
 29 31  1  0
  1  2  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00104>
5.65169513695184

><pIC50 value against TTDC00042>
5.38090666937326

$$$$

  SciTegic10191216002D

 31 32  0  0  0  0            999 V2000
   14.5417   -5.2458    0.0000 C   0  0
   14.5417   -6.0708    0.0000 C   0  0
   15.2537   -6.4792    0.0000 C   0  0
   15.9657   -6.0708    0.0000 N   0  0
   15.9657   -5.2458    0.0000 C   0  0
   15.2537   -4.8292    0.0000 C   0  0
   14.5333   -4.4167    0.0000 C   0  0
   14.5304   -3.5917    0.0000 O   0  0
   13.8203   -4.8317    0.0000 N   0  0
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   16.7875   -4.4125    0.0000 S   0  0
   17.6125   -4.4125    0.0000 C   0  0
   16.7875   -3.5875    0.0000 O   0  0
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   18.0231   -5.1293    0.0000 C   0  0
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   18.8438   -3.6978    0.0000 C   0  0
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   20.0857   -4.4135    0.0000 O   0  0
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   20.0876   -5.8425    0.0000 C   0  0
   19.6708   -6.5542    0.0000 C   0  0
   19.2539   -7.2661    0.0000 C   0  0
   13.1044   -4.4217    0.0000 O   0  0
   16.6796   -6.4844    0.0000 C   0  0
   16.6784   -7.3094    0.0000 C   0  0
   17.3946   -6.0729    0.0000 O   0  0
   15.9633   -7.7208    0.0000 C   0  0
   17.3923   -7.7229    0.0000 C   0  0
   15.2494   -7.3073    0.0000 C   0  0
  1  2  1  0
 15 16  1  0
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 16 17  2  0
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 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  1  0
  6  7  1  0
 27 30  1  0
 12 15  2  0
 29 31  1  0
M  END

><pIC50 value against TTDC00104>
6.2839966563652

><pIC50 value against TTDC00042>
5.83564714421556

$$$$

  SciTegic01161211243D

 27 28  0  0  0  0            999 V2000
    4.4073  -10.8618    0.0000 C   0  0
    4.4060  -11.6893    0.0000 C   0  0
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    5.1131   -9.6241    0.0000 S   0  0
    5.1056   -8.7948    0.0000 N   0  0
    5.9381   -9.6184    0.0000 O   0  0
    4.2882   -9.6341    0.0000 O   0  0
    5.8161   -8.3759    0.0000 C   0  0
    6.5344   -8.7817    0.0000 C   0  0
    7.2449   -8.3628    0.0000 N   0  0
    6.5418   -9.6067    0.0000 O   0  0
    7.9631   -8.7687    0.0000 O   0  0
    4.3873   -8.3890    0.0000 O   0  0
    4.3798   -7.5640    0.0000 C   0  0
    3.6616   -7.1581    0.0000 C   0  0
    5.0904   -7.1450    0.0000 C   0  0
    5.1135  -15.3965    0.0000 O   0  0
    4.3990  -15.8088    0.0000 C   0  0
  6 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 13 15  2  0
  7  8  2  0
 13 16  2  0
 14 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 18 20  2  0
  2  3  1  0
 19 21  1  0
 10 11  1  0
 14 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 23 25  1  0
  3  7  1  0
 10 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00104>
8.42021640338319

><pIC50 value against TTDC00042>
6

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    6.3917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8667   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.5250    0.0000 S   0  0  0  0  0  0           0  0  0
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    6.8042   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6250   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 18  1  0     0  0
  8 22  1  6     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 25  1  0     0  0
 29 28  2  0     0  0
 27 29  1  0     0  0
  2  9  2  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.2839966563652

><pIC50 value against TTDC00042>
6.22914798835786

$$$$

  SciTegic08041117222D

 35 37  0  0  0  0            999 V2000
   -3.5917    0.8083    0.0000 C   0  0
   -3.5917   -0.0167    0.0000 C   0  0
   -2.8796   -0.4250    0.0000 N   0  0
   -2.1676   -0.0167    0.0000 C   0  0
   -2.1676    0.8083    0.0000 C   0  0
   -2.8796    1.2250    0.0000 C   0  0
   -2.8796   -1.2500    0.0000 C   0  0
   -3.5941   -1.6625    0.0000 C   0  0
   -3.5941   -2.4875    0.0000 O   0  0
   -4.3086   -2.9000    0.0000 C   0  0
   -3.6191    1.6110    0.0000 C   0  0
   -4.3149    1.1678    0.0000 N   0  0
   -3.6550    2.4352    0.0000 O   0  0
   -5.0467    1.5488    0.0000 O   0  0
   -2.1708    1.6417    0.0000 S   0  0
   -1.4532    1.2348    0.0000 C   0  0
   -1.7625    2.3583    0.0000 O   0  0
   -2.7583    2.2292    0.0000 O   0  0
   -1.4505    0.4114    0.0000 C   0  0
   -0.7337    0.0046    0.0000 C   0  0
   -0.0215    0.4227    0.0000 C   0  0
   -0.0306    1.2520    0.0000 C   0  0
   -0.7480    1.6550    0.0000 C   0  0
    0.6968    0.0168    0.0000 O   0  0
    1.4074    0.4358    0.0000 C   0  0
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    4.9667    0.8792    0.0000 F   0  0
  1  6  1  0
 15 18  2  0
  8  9  1  0
 16 19  2  0
  2  3  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  2  0
 23 16  1  0
  4  5  1  0
 21 24  1  0
 11 12  1  0
 24 25  1  0
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 25 26  2  0
 11 13  2  0
 26 27  1  0
 27 28  2  0
 12 14  1  0
 28 29  1  0
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 29 30  2  0
 30 25  1  0
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 28 31  1  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 32 34  1  0
 15 17  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
7.88605664769316

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
   17.4655  -13.7086    0.0000 C   0  0
   16.7493  -14.1201    0.0000 C   0  0
   16.7475  -14.9415    0.0000 C   0  0
   17.4602  -15.3577    0.0000 N   0  0
   18.1764  -14.9462    0.0000 C   0  0
   18.1799  -14.1186    0.0000 C   0  0
   18.1798  -13.2960    0.0000 S   0  0
   18.5922  -12.5814    0.0000 O   0  0
   17.7672  -12.5816    0.0000 O   0  0
   18.8944  -13.7083    0.0000 C   0  0
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   19.6081  -14.9485    0.0000 C   0  0
   20.3245  -14.5352    0.0000 C   0  0
   20.3216  -13.7047    0.0000 C   0  0
   19.6063  -13.2955    0.0000 C   0  0
   21.0396  -14.9466    0.0000 O   0  0
   16.7509  -13.2963    0.0000 C   0  0
   16.7507  -12.4713    0.0000 O   0  0
   16.0365  -13.7090    0.0000 N   0  0
   15.3219  -13.2966    0.0000 O   0  0
   21.7534  -14.5329    0.0000 C   0  0
   22.4652  -14.9448    0.0000 C   0  0
   22.4575  -13.2947    0.0000 C   0  0
   21.7472  -13.7100    0.0000 C   0  0
   23.1747  -13.7040    0.0000 C   0  0
   23.1814  -14.5279    0.0000 C   0  0
   23.8865  -13.2869    0.0000 C   0  0
   24.6036  -13.6947    0.0000 F   0  0
   23.8811  -12.4619    0.0000 F   0  0
   24.5958  -12.8667    0.0000 F   0  0
   17.4573  -16.1827    0.0000 C   0  0
   18.1703  -16.5977    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
  4 31  1  0
 13 16  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00042>
6.99783393824349

$$$$

  CDK    5/12/10,14:52

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.7514  -14.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526  -15.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378  -16.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213  -15.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242  -14.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396  -14.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420  -13.7289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288  -13.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625  -13.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458  -13.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152  -13.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975  -13.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955  -12.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252  -12.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350  -12.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660  -14.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804  -14.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802  -15.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949  -14.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069  -12.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234  -12.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356  -12.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325  -11.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112  -10.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020  -11.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446  -10.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614  -11.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
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  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.32790214206428

><pIC50 value against TTDC00042>
6.13076828026902

$$$$

  SciTegic10191216002D

 29 30  0  0  0  0            999 V2000
   -3.3167    1.1250    0.0000 C   0  0
   -3.3167    0.3000    0.0000 C   0  0
   -2.6046   -0.1083    0.0000 C   0  0
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   -2.6046    1.5417    0.0000 C   0  0
   -3.3250    1.9542    0.0000 C   0  0
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   -1.1800   -0.9385    0.0000 O   0  0
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   -1.8950   -1.3500    0.0000 C   0  0
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 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  1  0
M  END

><pIC50 value against TTDC00104>
6.06048074738138

><pIC50 value against TTDC00042>
5.46344155742847

$$$$

  SciTegic11161111432D

 26 27  0  0  0  0            999 V2000
    3.5250   -3.8167    0.0000 O   0  0
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    6.2046   -9.3738    0.0000 C   0  0
    7.0311   -9.3689    0.0000 C   0  0
    7.4401   -8.6504    0.0000 C   0  0
    7.0187   -7.9386    0.0000 C   0  0
    7.4507  -10.0768    0.0000 C   0  0
    5.0618   -3.4028    0.0000 N   0  0
    5.7807   -3.8074    0.0000 C   0  0
    6.4907   -3.3871    0.0000 C   0  0
    7.2097   -3.7918    0.0000 N   0  0
    6.4817   -2.5621    0.0000 O   0  0
    7.9197   -3.3715    0.0000 O   0  0
    7.0464  -10.7960    0.0000 C   0  0
    7.4671  -11.5057    0.0000 C   0  0
    7.0628  -12.2248    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 11 16  2  0
 14 17  1  0
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  7  9  1  0
  2 18  1  0
  4  5  2  0
 18 19  1  0
  5  6  1  0
 19 20  1  0
  6  7  2  0
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  7  8  1  0
 20 22  2  0
  4  8  1  0
 21 23  1  0
  2  4  1  0
  9 10  3  0
  3  2  2  0
 17 24  1  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00042>
6.15490195998574

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    1.1637  -12.6565    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8747  -12.2380    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8678  -11.4131    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5788  -10.9946    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1499  -11.0066    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5926  -12.6445    0.0000 P   0  0  3  0  0  0           0  0  0
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   -3.8460   -9.7714    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8412  -10.6007    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1259  -11.0075    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5621   -9.3618    0.0000 F   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00042>
7.49485002168009

$$$$

  CDK    9/16/09,9:54

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.8754   -6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -5.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -5.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -6.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -5.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -5.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -4.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -5.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -7.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6063   -7.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9503   -8.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697   -6.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -9.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
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  1  2  1  0  0  0  0 
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 13 14  1  0  0  0  0 
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  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
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 16 17  1  0  0  0  0 
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 17 20  1  0  0  0  0 
 34 35  2  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
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 37 30  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 27  1  0  0  0  0 
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 38  1  0  0  0  0 
 35 38  1  0  0  0  0 
  1  3  1  0  0  0  0 
 39 43  2  0  0  0  0 
 20 21  1  0  0  0  0 
 42 44  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.10237290870956

><pIC50 value against TTDC00042>
6.14266750356873

$$$$

          11280715492D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
   -1.2052  -13.7368    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4901  -13.3239    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250  -13.7368    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4901  -12.4982    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2250  -14.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9400  -13.3239    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6551  -13.7368    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3645  -14.1454    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625  -14.9652    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0711  -15.3738    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.9309  -17.8463    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1753  -17.5154    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.6278  -18.1303    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8046  -18.1315    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3931  -18.8464    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8108  -19.5615    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6327  -19.5568    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4631  -19.2202    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  1  0     0  0
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  1  2  1  0     0  0
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 13  8  1  0     0  0
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 27 22  1  0     0  0
  6  7  1  0     0  0
 17 28  1  0     0  0
  2  4  2  0     0  0
 28 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
 31 34  1  0     0  0
 33 32  1  0     0  0
 32 30  2  0     0  0
 16 17  2  0     0  0
 33 34  2  0     0  0
  8  9  2  0     0  0
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  3  5  1  6     0  0
 36 37  1  0     0  0
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 37 38  2  0     0  0
 38 33  1  0     0  0
 19 14  1  0     0  0
 32 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.55284196865778

><pIC50 value against TTDC00042>
5.52287874528034

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    9.2250   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3000   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15 21  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  7  2  0     0  0
 19 16  1  0     0  0
 20 16  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
  8 24  1  1     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  8 30  1  6     0  0
 28 29  2  0     0  0
  2  9  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.67778070526608

><pIC50 value against TTDC00042>
6.61978875828839

$$$$

          11280715422D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    0.0250   -1.4292    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.6958   -1.8375    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4833   -1.6167    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.0750   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8708   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4958    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -3.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8792    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    3.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    3.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958    4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11 19  1  0     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
  3 15  1  1     0  0
 16 22  1  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 11  1  0     0  0
 22 15  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26  7  1  0     0  0
 27 21  1  0     0  0
 28 21  2  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 26  1  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 29  1  0     0  0
 36 30  2  0     0  0
 37 33  2  0     0  0
 38 36  1  0     0  0
 11 20  2  0     0  0
 37 34  1  0     0  0
 38 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.38721614328026

><pIC50 value against TTDC00042>
8.11350927482752

$$$$

  SciTegic11161115462D

 27 29  0  0  0  0            999 V2000
    5.4113    2.1664    0.0000 C   0  0
    4.6951    1.7549    0.0000 C   0  0
    4.6933    0.9335    0.0000 C   0  0
    5.4061    0.5173    0.0000 O   0  0
    6.1223    0.9288    0.0000 C   0  0
    6.1257    1.7564    0.0000 C   0  0
    6.1257    2.5790    0.0000 S   0  0
    6.5380    3.2936    0.0000 O   0  0
    5.7130    3.2934    0.0000 O   0  0
    6.8402    2.1667    0.0000 C   0  0
    6.8391    1.3393    0.0000 C   0  0
    7.5539    0.9265    0.0000 C   0  0
    8.2703    1.3398    0.0000 C   0  0
    8.2675    2.1703    0.0000 C   0  0
    7.5521    2.5795    0.0000 C   0  0
    8.9855    0.9284    0.0000 O   0  0
    4.6967    2.5787    0.0000 C   0  0
    4.6965    3.4037    0.0000 O   0  0
    3.9824    2.1660    0.0000 N   0  0
    3.2678    2.5783    0.0000 O   0  0
    9.6993    1.3421    0.0000 C   0  0
   10.4110    0.9302    0.0000 C   0  0
   11.1244    1.3432    0.0000 C   0  0
   11.1235    2.1691    0.0000 C   0  0
   10.4034    2.5803    0.0000 C   0  0
    9.6930    2.1650    0.0000 C   0  0
   11.8393    0.9314    0.0000 Cl  0  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 23 27  1  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00042>
8.34678748622466

$$$$

  CDK    9/16/09,9:57

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.9528  -12.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692  -13.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681  -12.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849  -15.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915  -16.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4147  -16.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8294  -15.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205  -14.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507  -14.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088  -15.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154  -16.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9427  -16.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8840  -15.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4789  -14.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644  -16.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960  -13.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943  -13.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476  -13.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507  -14.6711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315  -15.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7207  -13.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254  -14.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408  -13.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144  -14.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655  -13.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063  -15.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365  -16.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985  -14.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573  -15.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6015  -14.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 29  1  0  0  0  0 
  1  3  1  0  0  0  0 
 10 13  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 13  1  1  0  0  0 
 13 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8 30  1  0  0  0  0 
 29  9  1  0  0  0  0 
 30  4  2  0  0  0  0 
 14 19  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  5  1  0  0  0  0 
 16 21  1  6  0  0  0 
  3  2  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 23  1  0  0  0  0 
 29 12  2  0  0  0  0 
 21 24  2  0  0  0  0 
  9 22  1  0  0  0  0 
 23 25  1  0  0  0  0 
 22 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 26  1  0  0  0  0 
 20 27  2  0  0  0  0 
 11 12  1  0  0  0  0 
 26 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00042>
6.11238269966426

$$$$

          11280715532D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
   11.5142   -2.0252    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5142   -2.8545    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2285   -3.2668    0.0000 N   0  0  3  0  0  0           0  0  0
   12.9472   -2.8545    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9472   -2.0252    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2285   -1.6082    0.0000 C   0  0  3  0  0  0           0  0  0
   11.5097   -1.1959    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9388   -1.1890    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9309   -0.3643    0.0000 S   0  0  3  0  0  0           0  0  0
   12.9255    0.4627    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1061   -0.3710    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7556   -0.3601    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5074   -0.3711    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7966   -1.6102    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0811   -1.1998    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6413    0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6364    1.7056    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9168    2.1152    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2008    1.6925    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2094    0.8675    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9103    2.9399    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6213    3.3579    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6148    4.1826    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6081    5.0080    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6014    5.8327    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2273   -4.0916    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5125   -4.5029    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9410   -4.5049    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5113   -5.3277    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7966   -5.7391    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00042>
6.13966199342901

$$$$

  SciTegic01161211242D

 25 26  0  0  0  0            999 V2000
    2.2111    0.1709    0.0000 C   0  0
    2.2099   -0.6565    0.0000 C   0  0
    2.9247   -1.0694    0.0000 C   0  0
    3.6412   -0.6560    0.0000 C   0  0
    3.6383    0.1745    0.0000 C   0  0
    2.9229    0.5836    0.0000 C   0  0
    2.9205    1.4086    0.0000 S   0  0
    3.3124    2.1364    0.0000 N   0  0
    4.1371    2.1594    0.0000 C   0  0
    4.5693    1.4567    0.0000 C   0  0
    4.1769    0.7310    0.0000 O   0  0
    5.3940    1.4797    0.0000 N   0  0
    5.8263    0.7770    0.0000 O   0  0
    2.8801    2.8391    0.0000 C   0  0
    3.2725    3.5648    0.0000 C   0  0
    2.8403    4.2742    0.0000 C   0  0
    4.0972    3.5878    0.0000 C   0  0
    2.2000    1.0042    0.0000 O   0  0
    2.2000    1.8250    0.0000 O   0  0
    2.9264   -1.8922    0.0000 C   0  0
    2.2102   -2.3039    0.0000 C   0  0
    2.2097   -3.1281    0.0000 C   0  0
    2.9246   -3.5416    0.0000 C   0  0
    3.6415   -3.1249    0.0000 C   0  0
    3.6385   -2.3020    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
  7 18  2  0
  8  9  1  0
  7 19  2  0
  4  5  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 20  1  0
  3 20  1  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00042>
6.27572413039921

$$$$

  SciTegic01161211222D

 25 26  0  0  0  0            999 V2000
   -3.9223   -0.1791    0.0000 C   0  0
   -3.9234   -1.0065    0.0000 C   0  0
   -3.2086   -1.4194    0.0000 C   0  0
   -2.4922   -1.0060    0.0000 C   0  0
   -2.4950   -0.1755    0.0000 C   0  0
   -3.2104    0.2336    0.0000 C   0  0
   -3.2129    1.0586    0.0000 S   0  0
   -2.7920    1.7698    0.0000 N   0  0
   -1.9671    1.7595    0.0000 C   0  0
   -1.5636    1.0399    0.0000 C   0  0
   -1.9850    0.3307    0.0000 O   0  0
   -0.7386    1.0296    0.0000 N   0  0
   -0.3351    0.3100    0.0000 O   0  0
   -3.1955    2.4894    0.0000 O   0  0
   -2.7741    3.1987    0.0000 C   0  0
   -3.1777    3.9182    0.0000 C   0  0
   -1.9492    3.1883    0.0000 C   0  0
   -3.9333    1.4750    0.0000 O   0  0
   -3.8042    0.4792    0.0000 O   0  0
   -3.2088   -2.2444    0.0000 C   0  0
   -3.9231   -2.6539    0.0000 C   0  0
   -3.9237   -3.4781    0.0000 C   0  0
   -3.2088   -3.8916    0.0000 C   0  0
   -2.4918   -3.4749    0.0000 C   0  0
   -2.4948   -2.6520    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
  7 18  2  0
  8  9  1  0
  7 19  2  0
  4  5  1  0
  3 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 20  1  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00042>
5.63827216398241

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
    8.8738   -8.4086    0.0000 C   0  0
    8.1576   -8.8201    0.0000 C   0  0
    8.1558   -9.6415    0.0000 C   0  0
    8.8686  -10.0577    0.0000 N   0  0
    9.5848   -9.6462    0.0000 C   0  0
    9.5882   -8.8186    0.0000 C   0  0
    9.5882   -7.9960    0.0000 S   0  0
   10.0005   -7.2814    0.0000 O   0  0
    9.1755   -7.2816    0.0000 O   0  0
   10.3027   -8.4083    0.0000 C   0  0
   10.3016   -9.2357    0.0000 C   0  0
   11.0164   -9.6485    0.0000 C   0  0
   11.7328   -9.2352    0.0000 C   0  0
   11.7300   -8.4047    0.0000 C   0  0
   11.0146   -7.9955    0.0000 C   0  0
   12.4480   -9.6466    0.0000 O   0  0
    8.1592   -7.9963    0.0000 C   0  0
    8.1590   -7.1713    0.0000 O   0  0
    7.4449   -8.4090    0.0000 N   0  0
    6.7303   -7.9966    0.0000 O   0  0
   13.1618   -9.2329    0.0000 C   0  0
   13.8735   -9.6448    0.0000 C   0  0
   13.8659   -7.9947    0.0000 C   0  0
   13.1555   -8.4100    0.0000 C   0  0
   14.5831   -8.4040    0.0000 C   0  0
   14.5897   -9.2279    0.0000 C   0  0
   15.2948   -7.9869    0.0000 O   0  0
    8.8656  -10.8827    0.0000 C   0  0
   16.0120   -8.3947    0.0000 C   0  0
   16.7237   -7.9775    0.0000 F   0  0
   16.0174   -9.2196    0.0000 F   0  0
   16.7208   -8.8042    0.0000 F   0  0
    9.5786  -11.2977    0.0000 C   0  0
    8.1497  -11.2926    0.0000 C   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 28 34  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
8.14874165128093

$$$$

  CDK    9/16/09,9:57

 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.2583   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    2.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    1.1316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    1.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    0.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -1.4951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -2.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -0.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    0.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709   -1.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
 15 16  3  0  0  0  0 
  1  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 18 20  2  0  0  0  0 
  3  4  1  0  0  0  0 
 18 21  2  0  0  0  0 
 19  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
 12  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 26  1  0  0  0  0 
 11 13  1  0  0  0  0 
 23 27  2  0  0  0  0 
 23 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 22 29  2  0  0  0  0 
  1  2  1  0  0  0  0 
 22 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.55284196865778

><pIC50 value against TTDC00042>
5.4386600585411

$$$$

  SciTegic01161211242D

 21 22  0  0  0  0            999 V2000
    8.5902    1.5417    0.0000 C   0  0
    8.5891    0.7143    0.0000 C   0  0
    9.3039    0.3015    0.0000 C   0  0
   10.0203    0.7148    0.0000 C   0  0
   10.0175    1.5453    0.0000 C   0  0
    9.3021    1.9545    0.0000 C   0  0
    9.2996    2.7795    0.0000 S   0  0
    9.6964    3.5046    0.0000 N   0  0
   10.5212    3.5221    0.0000 C   0  0
   10.9488    2.8166    0.0000 C   0  0
   10.5515    2.0935    0.0000 O   0  0
   11.7736    2.8341    0.0000 N   0  0
   12.2011    2.1285    0.0000 O   0  0
    8.5792    3.1958    0.0000 O   0  0
    8.5792    2.3750    0.0000 O   0  0
    9.3056   -0.5213    0.0000 C   0  0
    8.5894   -0.9331    0.0000 C   0  0
    8.5888   -1.7573    0.0000 C   0  0
    9.3037   -2.1708    0.0000 C   0  0
   10.0207   -1.7540    0.0000 C   0  0
   10.0177   -0.9312    0.0000 C   0  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  7 14  2  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 16  1  0
  3 16  1  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00042>
7.15490195998574

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.3625   -4.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8292   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -3.6417    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3542   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1875   -4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3542   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  6  1  0     0  0
  5  3  2  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  6  2  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
  8 24  1  6     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 28 29  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.04575749056067

><pIC50 value against TTDC00042>
6.74472749489669

$$$$

  SciTegic05161214222D

 26 28  0  0  0  0            999 V2000
    5.8917    2.5917    0.0000 O   0  0
    6.6083    2.1792    0.0000 S   0  0
    6.6072    3.0061    0.0000 O   0  0
    7.8458    0.0792    0.0000 O   0  0
    7.0208    0.0792    0.0000 S   0  0
    7.4333   -0.6353    0.0000 O   0  0
    7.4337    2.1748    0.0000 C   0  0
    6.3515    1.3913    0.0000 C   0  0
    7.0205    0.9042    0.0000 N   0  0
    7.6858    1.3905    0.0000 C   0  0  2  0  0  0
    8.4704    1.1355    0.0000 C   0  0
    8.6419    0.3286    0.0000 O   0  0
    9.0836    1.6875    0.0000 N   0  0
    9.8682    1.4325    0.0000 O   0  0
    6.3073   -0.3340    0.0000 C   0  0
    5.5929    0.0794    0.0000 C   0  0
    4.8794   -0.3331    0.0000 C   0  0
    4.8797   -1.1590    0.0000 C   0  0
    5.5996   -1.5706    0.0000 C   0  0
    6.3103   -1.1557    0.0000 C   0  0
    4.1687   -1.5734    0.0000 C   0  0
    3.4530   -1.1608    0.0000 C   0  0
    2.7400   -1.5743    0.0000 C   0  0
    2.7414   -2.4002    0.0000 C   0  0
    3.4619   -2.8109    0.0000 C   0  0
    4.1720   -2.3950    0.0000 C   0  0
  6  5  2  0
 13 14  1  0
  9  5  1  0
  5 15  1  0
  2  1  2  0
 15 16  2  0
  2  8  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  9 10  1  0
 18 19  1  0
 10  7  1  0
 19 20  2  0
 20 15  1  0
  3  2  2  0
 10 11  1  1
 21 22  2  0
  7  2  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
  5  4  2  0
 24 25  1  0
 11 13  1  0
 25 26  2  0
 26 21  1  0
 18 21  1  0
M  END

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00042>
5.42021640338319

$$$$

  SciTegic06011109532D

 36 38  0  0  0  0            999 V2000
   -0.2389  -19.5265    0.0000 C   0  0
    0.1697  -20.2467    0.0000 C   0  0
    0.9912  -20.2501    0.0000 C   0  0
    1.4087  -19.5381    0.0000 N   0  0
    0.9987  -18.8210    0.0000 C   0  0
    0.1710  -18.8160    0.0000 C   0  0
    2.2337  -19.5426    0.0000 S   0  0
    2.6423  -20.2594    0.0000 C   0  0
    2.0158  -18.7421    0.0000 O   0  0
    2.9421  -19.1235    0.0000 O   0  0
    3.4673  -20.2640    0.0000 C   0  0  1  0  0  0
    3.0556  -20.9832    0.0000 N   0  0
    3.8837  -19.5518    0.0000 C   0  0
    4.7088  -19.5563    0.0000 C   0  0  1  0  0  0
    5.1252  -18.8441    0.0000 C   0  0
    5.1173  -20.2730    0.0000 C   0  0
    5.9505  -18.8514    0.0000 N   0  0
    6.3667  -18.1400    0.0000 C   0  0
    5.9581  -17.4223    0.0000 C   0  0
    5.1288  -17.4203    0.0000 C   0  0
    4.7162  -18.1323    0.0000 N   0  0
    6.3737  -16.7095    0.0000 F   0  0
    4.1757  -20.6762    0.0000 C   0  0
    3.4708  -21.6962    0.0000 C   0  0
    2.2307  -20.9863    0.0000 O   0  0
    4.2958  -21.6931    0.0000 O   0  0
   -1.0639  -19.5235    0.0000 C   0  0
   -1.4738  -18.8075    0.0000 C   0  0
   -2.2988  -18.8045    0.0000 C   0  0
   -2.7058  -18.0859    0.0000 C   0  0
   -3.5300  -18.0825    0.0000 C   0  0
   -3.9459  -18.7960    0.0000 C   0  0
   -3.5316  -19.5144    0.0000 C   0  0
   -2.7087  -19.5143    0.0000 C   0  0
   -2.2888  -17.3739    0.0000 C   0  0
   -3.9442  -20.2289    0.0000 C   0  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 33 36  1  0
M  END

><pIC50 value against TTDC00104>
5.3767507096021

><pIC50 value against TTDC00042>
5.3767507096021

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.9042   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7417   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.9042   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.6042   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
  8 23  1  1     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDC00042>
6.74472749489669

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    2.7125   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -2.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7542   -1.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2750   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1500   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6667   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9 18  1  0     0  0
 10  1  2  0     0  0
  3 11  1  6     0  0
  4 12  1  1     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15 29  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19  9  1  0     0  0
 20 15  1  0     0  0
 21 12  1  0     0  0
 22 25  2  0     0  0
 23 24  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 17  1  0     0  0
  6 27  1  1     0  0
 28 11  1  0     0  0
 29 31  1  0     0  0
 30 19  1  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 28  1  0     0  0
 22 20  1  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00042>
7.0268721464003

$$$$

  SciTegic11161115462D

 27 29  0  0  0  0            999 V2000
   15.2988    1.9580    0.0000 C   0  0
   14.5826    1.5466    0.0000 C   0  0
   14.5808    0.7252    0.0000 C   0  0
   15.2936    0.3090    0.0000 O   0  0
   16.0098    0.7204    0.0000 C   0  0
   16.0132    1.5481    0.0000 C   0  0
   16.0132    2.3707    0.0000 S   0  0
   16.4255    3.0853    0.0000 O   0  0
   15.6005    3.0851    0.0000 O   0  0
   16.7277    1.9584    0.0000 C   0  0
   16.7266    1.1310    0.0000 C   0  0
   17.4414    0.7181    0.0000 C   0  0
   18.1578    1.1315    0.0000 C   0  0
   18.1550    1.9620    0.0000 C   0  0
   17.4396    2.3711    0.0000 C   0  0
   18.8730    0.7201    0.0000 O   0  0
   14.5842    2.3704    0.0000 C   0  0
   14.5840    3.1954    0.0000 O   0  0
   13.8699    1.9577    0.0000 N   0  0
   13.1553    2.3700    0.0000 O   0  0
   19.5868    1.1337    0.0000 C   0  0
   20.2985    0.7219    0.0000 C   0  0
   21.0119    1.1348    0.0000 C   0  0
   21.0110    1.9607    0.0000 C   0  0
   20.2909    2.3719    0.0000 C   0  0
   19.5805    1.9566    0.0000 C   0  0
   21.7243    2.3753    0.0000 Cl  0  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
8.2518119729938

$$$$

  SciTegic11161115462D

 33 36  0  0  0  0            999 V2000
    6.2363   -8.4961    0.0000 C   0  0
    5.5201   -8.9076    0.0000 C   0  0
    5.5183   -9.7290    0.0000 C   0  0
    6.2311  -10.1452    0.0000 N   0  0
    6.9473   -9.7337    0.0000 C   0  0
    6.9507   -8.9061    0.0000 C   0  0
    6.9507   -8.0835    0.0000 S   0  0
    7.3630   -7.3689    0.0000 O   0  0
    6.5380   -7.3691    0.0000 O   0  0
    7.6652   -8.4958    0.0000 C   0  0
    7.6641   -9.3232    0.0000 C   0  0
    8.3789   -9.7360    0.0000 C   0  0
    9.0953   -9.3227    0.0000 C   0  0
    9.0925   -8.4922    0.0000 C   0  0
    8.3771   -8.0830    0.0000 C   0  0
    9.8105   -9.7341    0.0000 O   0  0
    5.5217   -8.0838    0.0000 C   0  0
    5.5215   -7.2588    0.0000 O   0  0
    4.8074   -8.4965    0.0000 N   0  0
    4.0928   -8.0841    0.0000 O   0  0
   10.5243   -9.3204    0.0000 C   0  0
   11.2360   -9.7323    0.0000 C   0  0
   11.2284   -8.0822    0.0000 C   0  0
   10.5180   -8.4975    0.0000 C   0  0
    6.2281  -10.9702    0.0000 C   0  0
    5.8182  -11.6821    0.0000 C   0  0
    6.6432  -11.6850    0.0000 C   0  0
   11.9456   -8.4915    0.0000 C   0  0
   11.9522   -9.3154    0.0000 C   0  0
   12.6573   -8.0744    0.0000 C   0  0
   13.3745   -8.4822    0.0000 F   0  0
   12.6519   -7.2494    0.0000 F   0  0
   13.3667   -7.6542    0.0000 F   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 29  1  0
 11 12  1  0
 28 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
 26 25  1  0
 27 26  1  0
 25 27  1  0
  8  7  2  0
 13 14  1  0
 28 29  2  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 28 30  1  0
 30 31  1  0
 13 16  1  0
 30 32  1  0
 10  7  1  0
 30 33  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
6.30102999566398

$$$$

          11290715552D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   13.7804   -6.6232    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4914   -6.2047    0.0000 C   0  0  1  0  0  0           0  0  0
   14.4845   -5.3797    0.0000 C   0  0  3  0  0  0           0  0  0
   15.1955   -4.9613    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7666   -4.9732    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2093   -6.6112    0.0000 P   0  0  3  0  0  0           0  0  0
   15.7917   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7082   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7133   -7.2705    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0625   -6.2167    0.0000 S   0  0  3  0  0  0           0  0  0
   12.3458   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6535   -6.9331    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4732   -5.5012    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3475   -4.9720    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6317   -4.5596    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9151   -4.9740    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9189   -5.8052    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6353   -6.2139    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1996   -4.5634    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1997   -3.7342    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4850   -3.3236    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7706   -3.7381    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7755   -4.5673    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4908   -4.9741    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0545   -3.3284    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0512   -2.5034    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7641   -2.0881    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3351   -2.0938    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
 10 13  2  0     0  0
 25 26  1  0     0  0
  6  7  2  0     0  0
 26 27  1  0     0  0
 11 14  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00042>
6.88605664769316

$$$$

  SciTegic10191216022D

 33 35  0  0  0  0            999 V2000
   -3.6250  -12.3042    0.0000 C   0  0
   -3.6250  -13.1292    0.0000 C   0  0
   -2.9130  -13.5375    0.0000 C   0  0
   -2.2010  -13.1292    0.0000 N   0  0
   -2.2010  -12.3042    0.0000 C   0  0
   -2.9130  -11.8875    0.0000 C   0  0
   -3.6333  -11.4750    0.0000 C   0  0
   -3.6363  -10.6500    0.0000 O   0  0
   -4.3463  -11.8900    0.0000 N   0  0
   -2.2042  -11.4708    0.0000 C   0  0
   -1.3792  -11.4708    0.0000 S   0  0
   -0.5542  -11.4708    0.0000 C   0  0
   -1.3792  -10.6458    0.0000 O   0  0
   -1.3792  -12.2958    0.0000 O   0  0
   -0.1435  -12.1876    0.0000 C   0  0
    0.6807  -12.1880    0.0000 C   0  0
    1.0940  -11.4730    0.0000 C   0  0
    0.6771  -10.7561    0.0000 C   0  0
   -0.1458  -10.7593    0.0000 C   0  0
    1.9190  -11.4719    0.0000 O   0  0
    2.3325  -12.1858    0.0000 C   0  0
    1.9209  -12.9008    0.0000 C   0  0
    1.5042  -13.6125    0.0000 C   0  0
    1.0873  -14.3244    0.0000 C   0  0
   -5.0623  -11.4801    0.0000 O   0  0
   -1.4871  -13.5427    0.0000 C   0  0
   -1.4883  -14.3677    0.0000 C   0  0
   -0.7720  -13.1312    0.0000 O   0  0
   -2.2044  -14.7775    0.0000 C   0  0
   -2.2059  -15.6017    0.0000 C   0  0
   -1.4915  -16.0161    0.0000 C   0  0
   -0.7741  -15.6002    0.0000 C   0  0
   -0.7761  -14.7773    0.0000 C   0  0
  7  8  2  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  2  0
  6  7  1  0
 29 30  1  0
 12 15  2  0
 30 31  2  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 33 27  1  0
M  END

><pIC50 value against TTDC00104>
5.95467702121334

><pIC50 value against TTDC00042>
5.24795155218056

$$$$

  Mrv0541 04051115152D          

 28 29  0  0  0  0            999 V2000
   -4.5022    1.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    1.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    0.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9916    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    1.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    0.0333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6286    0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    1.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    0.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 24 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.98296666070122

><pIC50 value against TTDC00042>
9.38721614328026

$$$$

  SciTegic11081110012D

 29 31  0  0  0  0            999 V2000
   10.4790  -19.8971    0.0000 S   0  0
   10.4736  -20.7221    0.0000 O   0  0
   11.1913  -20.3163    0.0000 O   0  0
   11.7191  -19.1901    0.0000 C   0  0
   11.3018  -19.9023    0.0000 C   0  0
   11.7041  -20.6179    0.0000 C   0  0
   12.5294  -20.6276    0.0000 O   0  0
   12.9509  -19.9153    0.0000 C   0  0
   12.5429  -19.1935    0.0000 C   0  0
    8.4205  -19.1711    0.0000 C   0  0
    8.0059  -19.8842    0.0000 C   0  0
    8.4104  -20.5979    0.0000 C   0  0
    9.2352  -20.6048    0.0000 C   0  0
    9.6539  -19.8916    0.0000 N   0  0
    9.2437  -19.1717    0.0000 C   0  0
   10.8941  -19.1847    0.0000 C   0  0
   12.1384  -18.4778    0.0000 N   0  0
   12.9634  -18.4832    0.0000 O   0  0
   11.7284  -17.7641    0.0000 C   0  0
   12.1477  -17.0518    0.0000 O   0  0
    7.1809  -19.8796    0.0000 C   0  0
    6.7702  -19.1623    0.0000 C   0  0
    5.9452  -19.1577    0.0000 C   0  0
    5.5384  -18.4430    0.0000 C   0  0
    4.7222  -18.4381    0.0000 C   0  0
    4.2957  -19.1514    0.0000 C   0  0
    4.7099  -19.8711    0.0000 N   0  0
    5.5327  -19.8725    0.0000 C   0  0
    5.9427  -20.5838    0.0000 C   0  0
 14 15  1  0
 14  1  1  0
  6  7  1  0
  1 16  1  0
 16  4  1  0
  7  8  1  0
  4 17  1  0
  8  9  1  0
 17 18  1  0
 10 11  1  0
 17 19  1  0
  1  3  2  0
 19 20  2  0
  4  5  1  0
 11 21  1  0
 21 22  1  0
  2  1  2  0
 22 23  1  0
  4  9  1  0
 23 24  2  0
  5  6  1  0
 24 25  1  0
 10 15  1  0
 25 26  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00104>
5.42021640338319

><pIC50 value against TTDC00042>
5.09691001300806

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
   -1.5945  -25.4615    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5945  -26.2907    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8803  -26.7031    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1614  -26.2907    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1614  -25.4615    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8803  -25.0445    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5991  -24.6321    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1700  -24.6253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1779  -23.8005    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1833  -22.9735    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0025  -23.8073    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6468  -23.7964    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6013  -23.8074    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3121  -25.0464    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0275  -24.6361    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5327  -22.5571    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5276  -21.7307    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1919  -21.3211    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9079  -21.7438    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8993  -22.5687    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1984  -20.4963    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5125  -20.0784    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5061  -19.2536    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4995  -18.4282    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4928  -17.6036    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8814  -27.5278    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8888  -28.3480    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0566  -27.5322    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7061  -27.5281    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6069  -28.7538    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6144  -29.5785    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3324  -29.9843    0.0000 C   0  0  0  0  0  0           0  0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 26 29  2  0     0  0
  6  7  1  0     0  0
 27 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.35654732351381

><pIC50 value against TTDC00042>
5.86012091359876

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
   -2.8345   -3.7503    0.0000 C   0  0
   -3.5507   -4.1617    0.0000 C   0  0
   -3.5525   -4.9831    0.0000 C   0  0
   -2.8398   -5.3993    0.0000 N   0  0
   -2.1236   -4.9879    0.0000 C   0  0
   -2.1201   -4.1603    0.0000 C   0  0
   -2.1202   -3.3376    0.0000 S   0  0
   -1.7078   -2.6231    0.0000 O   0  0
   -2.5328   -2.6233    0.0000 O   0  0
   -1.4056   -3.7500    0.0000 C   0  0
   -1.4068   -4.5773    0.0000 C   0  0
   -0.6919   -4.9902    0.0000 C   0  0
    0.0245   -4.5769    0.0000 C   0  0
    0.0216   -3.7463    0.0000 C   0  0
   -0.6937   -3.3372    0.0000 C   0  0
    0.7396   -4.9882    0.0000 O   0  0
   -3.5491   -3.3380    0.0000 C   0  0
   -3.5493   -2.5130    0.0000 O   0  0
   -4.2635   -3.7506    0.0000 N   0  0
   -4.9781   -3.3383    0.0000 O   0  0
    1.4534   -4.5746    0.0000 C   0  0
    2.1652   -4.9864    0.0000 C   0  0
    2.1575   -3.3364    0.0000 C   0  0
    1.4472   -3.7517    0.0000 C   0  0
    2.8747   -3.7457    0.0000 C   0  0
    2.8814   -4.5696    0.0000 C   0  0
    3.5865   -3.3285    0.0000 O   0  0
   -2.8427   -6.2243    0.0000 C   0  0
    4.3036   -3.7363    0.0000 C   0  0
    5.0154   -3.3192    0.0000 F   0  0
    4.3090   -4.5613    0.0000 F   0  0
    5.0125   -4.1458    0.0000 F   0  0
   -3.5586   -6.6343    0.0000 C   0  0
   -2.1297   -6.6393    0.0000 O   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 28 34  2  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
8.04575749056067

$$$$

          11280715312D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.8417   -0.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1250    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 14  1  0     0  0
 19 18  1  0     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 17  1  0     0  0
 23 16  2  0     0  0
 24 22  2  0     0  0
 25 15  1  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
 31 28  2  0     0  0
 32 30  2  0     0  0
 23 24  1  0     0  0
  4  6  1  0     0  0
 20 18  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00042>
7.20760831050175

$$$$

          11280715112D 1   1.00000     0.00000     0

 52 56  0     0  0            999 V2000
    8.3667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8000   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.6542   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9417   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2292   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0500   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5125   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 14  2  0     0  0
 17  2  2  0     0  0
 18  4  2  0     0  0
 19  6  1  0     0  0
 20 11  2  0     0  0
 21 27  1  0     0  0
 22  3  1  0     0  0
 23 15  2  0     0  0
 24 28  2  0     0  0
 25  2  1  0     0  0
 26 11  1  0     0  0
 27 15  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30  7  1  0     0  0
 31 19  1  0     0  0
 32 29  1  0     0  0
 33 38  1  0     0  0
 34 30  1  0     0  0
 35 14  1  0     0  0
 36 39  2  0     0  0
 37 16  1  0     0  0
 38 34  1  0     0  0
 39 28  1  0     0  0
 40 36  1  0     0  0
 41 31  2  0     0  0
 42 31  1  0     0  0
 43 33  1  0     0  0
 44 33  2  0     0  0
 45 35  2  0     0  0
 46 45  1  0     0  0
 47 42  2  0     0  0
 48 43  2  0     0  0
 49 44  1  0     0  0
 50 41  1  0     0  0
 51 49  2  0     0  0
 52 47  1  0     0  0
 16 10  1  0     0  0
 46 37  2  0     0  0
 48 51  1  0     0  0
 52 50  2  0     0  0
 40 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00042>
7.34678748622466

$$$$

  CDK    9/16/09,10:9

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2925   -8.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -8.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -8.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -9.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966  -10.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -9.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -8.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -7.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -8.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -8.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954  -11.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804  -11.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093  -11.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -8.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -7.3382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -6.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -7.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -7.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -6.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -5.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -4.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -6.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -4.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0 
  7  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2  8  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 18  2  0  0  0  0 
  2  9  1  0  0  0  0 
 16 19  2  0  0  0  0 
  1  2  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  3  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 16  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  3  0  0  0  0 
  6  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.4672456210075

><pIC50 value against TTDC00042>
6.01637371287547

$$$$

          11280714482D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    5.6875   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -4.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7292   -4.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2500   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6875   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6125   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6500   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2042   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
 10  6  2  0     0  0
 11  5  2  0     0  0
  4 12  1  6     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15 13  1  0     0  0
  7 16  1  6     0  0
 17  9  1  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 22 17  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 23  1  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.1249387366083

><pIC50 value against TTDC00042>
7.2518119729938

$$$$

  SciTegic06011109532D

 39 41  0  0  0  0            999 V2000
   -3.6518   -0.1034    0.0000 C   0  0
   -3.2433   -0.8235    0.0000 C   0  0
   -2.4218   -0.8269    0.0000 C   0  0
   -2.0042   -0.1150    0.0000 N   0  0
   -2.4143    0.6020    0.0000 C   0  0
   -3.2419    0.6071    0.0000 C   0  0
   -1.1792   -0.1195    0.0000 S   0  0
   -0.7706   -0.8363    0.0000 C   0  0
   -1.3971    0.6811    0.0000 O   0  0
   -0.4709    0.2996    0.0000 O   0  0
    0.0544   -0.8409    0.0000 C   0  0  1  0  0  0
   -0.3573   -1.5601    0.0000 N   0  0
    0.4708   -0.1286    0.0000 C   0  0
    1.2958   -0.1332    0.0000 C   0  0  1  0  0  0
    1.7123    0.5791    0.0000 C   0  0
    1.7043   -0.8499    0.0000 C   0  0
    2.5374    0.5718    0.0000 N   0  0
    2.9538    1.2831    0.0000 C   0  0
    2.5452    2.0009    0.0000 C   0  0
    1.7159    2.0027    0.0000 C   0  0
    1.3033    1.2908    0.0000 N   0  0
    2.9606    2.7136    0.0000 F   0  0
    0.7628   -1.2531    0.0000 C   0  0
    0.0579   -2.2730    0.0000 C   0  0
   -1.1823   -1.5632    0.0000 O   0  0
    0.8829   -2.2700    0.0000 O   0  0
   -4.4769   -0.1004    0.0000 C   0  0
   -4.8867    0.6156    0.0000 C   0  0
   -5.7140    0.6186    0.0000 C   0  0
   -6.1243    1.3373    0.0000 C   0  0
   -6.9500    1.3405    0.0000 C   0  0
   -7.3592    0.6271    0.0000 C   0  0
   -6.9486   -0.0913    0.0000 C   0  0
   -6.1292   -0.0911    0.0000 C   0  0
   -5.7084    2.0492    0.0000 Cl  0  0
   -8.1842    0.6289    0.0000 C   0  0
   -8.5947    1.3444    0.0000 F   0  0
   -8.5980   -0.0846    0.0000 F   0  0
   -9.0090    0.6304    0.0000 F   0  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 32 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.76955107862173

><pIC50 value against TTDC00042>
6.04575749056067

$$$$

          03140815512D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
   13.3590  -21.0362    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0716  -20.6244    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3600  -21.8622    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7852  -21.0344    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0706  -19.7986    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7873  -19.3868    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5009  -19.8008    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2134  -19.3850    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4977  -20.6226    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9270  -19.7991    0.0000 C   0  0  2  0  0  0           0  0  0
   17.6395  -19.3832    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3573  -19.7973    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0698  -19.3855    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6427  -18.5614    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9280  -20.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6416  -21.0350    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9527  -21.3036    0.0000 N   0  0  0  0  0  0           0  0  0
   18.4045  -20.6882    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5454  -22.0188    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7393  -21.8462    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1901  -22.4552    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4409  -23.2370    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2486  -23.4046    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7968  -22.7937    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7862  -18.5608    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0685  -18.1508    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3559  -18.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6423  -18.1526    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6450  -17.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9304  -16.9120    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2154  -17.3239    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2176  -18.1552    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9344  -18.5637    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  2  4  2  0     0  0
  2  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  8 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 11 14  2  0     0  0
 10 15  1  6     0  0
 15 16  1  0     0  0
 16 20  1  0     0  0
 19 17  1  0     0  0
 17 18  1  0     0  0
 18 16  2  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  6 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00042>
5.60380065290426

$$$$

  CDK    9/16/09,9:54

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.9115  -15.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260  -14.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971  -14.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826  -15.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680  -14.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971  -14.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405  -15.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260  -14.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405  -13.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405  -12.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550  -14.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405  -16.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550  -14.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7695  -15.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840  -14.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4840  -16.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7941  -16.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3816  -17.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5790  -17.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0290  -18.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2804  -18.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0869  -19.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6333  -18.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1984  -15.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840  -14.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1984  -16.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9129  -14.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536  -15.3912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3365  -15.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621  -16.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6431  -14.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290  -15.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125  -15.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027  -16.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6156  -17.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3293  -16.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841  -17.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
 30 33  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 20  1  0  0  0  0 
 34 35  2  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 19 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 30  1  0  0  0  0 
 18 27  1  0  0  0  0 
 35 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00042>
5.58502665202918

$$$$

  CDK    9/16/09,9:54

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.3628    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    0.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -1.6511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952   -2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026   -3.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539    0.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387    1.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    1.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042   -1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -2.3667    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0491   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 13  1  6  0  0  0 
  5 26  1  0  0  0  0 
  2  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  2  0  0  0  0 
 14 17  1  0  0  0  0 
 26 29  2  0  0  0  0 
  3  4  1  0  0  0  0 
 27 30  2  0  0  0  0 
 16 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 24  1  0  0  0  0 
 31 32  2  0  0  0  0 
 24 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
  2  8  1  1  0  0  0 
 33 34  2  0  0  0  0 
 34 27  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  2  0  0  0  0 
  7  9  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
 32 35  1  0  0  0  0 
  7 10  1  0  0  0  0 
 38 41  1  0  0  0  0 
 19 20  1  0  0  0  0 
 24 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  2  0  0  0  0 
 20 21  2  0  0  0  0 
 43 44  1  0  0  0  0 
 21 16  1  0  0  0  0 
 44 45  2  0  0  0  0 
 10 11  1  0  0  0  0 
 45 46  1  0  0  0  0 
 12 22  1  0  0  0  0 
 46 47  2  0  0  0  0 
 47 42  1  0  0  0  0 
  3  6  2  0  0  0  0 
  8 48  1  0  0  0  0 
 12 23  2  0  0  0  0 
 48 49  1  0  0  0  0 
 11 12  1  0  0  0  0 
 48 50  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.60730304674033

><pIC50 value against TTDC00042>
5.90763030037088

$$$$

          11290715552D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    1.7471   -0.2190    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4581    0.1995    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4511    1.0244    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1621    1.4429    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7332    1.4309    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1760   -0.2070    0.0000 P   0  0  3  0  0  0           0  0  0
    3.7583   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6749    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6800   -0.8663    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0292    0.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3125    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6201   -0.5290    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4399    0.9030    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3142    1.4322    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4016    1.8446    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1182    1.4301    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1144    0.5989    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3980    0.1903    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8338    1.8407    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5471    1.4263    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2627    1.8369    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2623    2.6624    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9770    3.0729    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6914    2.6585    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6865    1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9712    1.4224    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  1  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
 10 13  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.0087739243075

><pIC50 value against TTDC00042>
5.22184874961636

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.6667   -2.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9167   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8042   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6667   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -1.0167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  6     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  1     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.85387196432176

><pIC50 value against TTDC00042>
7

$$$$

  CDK    9/16/09,10:7

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.8989   -2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382   -1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377   -1.9918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493   -2.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250   -1.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362   -0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303    0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570   -1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9095    0.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -2.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -3.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    0.0110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 10  2  0  0  0  0 
 22 26  1  0  0  0  0 
 22 27  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 17  1  0  0  0  0 
  5  6  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  2  0  0  0  0 
 17 19  2  0  0  0  0 
 11 12  2  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4  1  1  0  0  0  0 
 14 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 30  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 21 22  1  0  0  0  0 
 32 34  2  0  0  0  0 
  8  9  1  0  0  0  0 
 33 35  2  0  0  0  0 
 21 23  1  1  0  0  0 
 35 36  1  0  0  0  0 
 13 14  2  0  0  0  0 
 36 37  2  0  0  0  0 
 23 24  1  0  0  0  0 
 37 38  1  0  0  0  0 
  6  7  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 33  1  0  0  0  0 
 37 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.44369749923271

><pIC50 value against TTDC00042>
6.65757731917779

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   11.9678   -4.2199    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9678   -5.0493    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6821   -5.4616    0.0000 N   0  0  3  0  0  0           0  0  0
   13.4009   -5.0493    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4009   -4.2199    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6821   -3.8029    0.0000 C   0  0  3  0  0  0           0  0  0
   11.9633   -3.3905    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3924   -3.3837    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3845   -2.5591    0.0000 S   0  0  3  0  0  0           0  0  0
   13.3791   -1.7319    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5597   -2.5657    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2092   -2.5548    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9610   -2.5658    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2502   -3.8049    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5347   -3.3945    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0949   -1.3156    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0900   -0.4892    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3704   -0.0795    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6544   -0.5022    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6630   -1.3272    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3639    0.7452    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0749    1.1632    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0684    1.9878    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0617    2.8132    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0550    3.6380    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6809   -6.2864    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9661   -6.6977    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3946   -6.6997    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2571   -6.2807    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5428   -6.6915    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5411   -7.5171    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2598   -7.9303    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9712   -7.5172    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2610   -5.4560    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  2  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
  6  8  1  0     0  0
 29 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00042>
6.31158017799729

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   12.5971  -12.8440    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3081  -12.4255    0.0000 C   0  0  1  0  0  0           0  0  0
   13.3011  -11.6006    0.0000 C   0  0  3  0  0  0           0  0  0
   14.0121  -11.1821    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5832  -11.1941    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0260  -12.8320    0.0000 P   0  0  3  0  0  0           0  0  0
   14.6083  -13.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5249  -12.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5300  -13.4913    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8792  -12.4375    0.0000 S   0  0  3  0  0  0           0  0  0
   11.1625  -12.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4701  -13.1540    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2899  -11.7220    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1642  -11.1928    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4484  -10.7804    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7318  -11.1949    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7356  -12.0261    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4520  -12.4347    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0162  -10.7843    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0164   -9.9550    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3017   -9.5445    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5873   -9.9589    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5922  -10.7882    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3075  -11.1950    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8712   -9.5493    0.0000 Cl  0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.06048074738138

><pIC50 value against TTDC00042>
7.32790214206428

$$$$

  SciTegic11161115462D

 31 33  0  0  0  0            999 V2000
   -3.8929  -11.1753    0.0000 C   0  0
   -4.6091  -11.5867    0.0000 C   0  0
   -4.6108  -12.4081    0.0000 C   0  0
   -3.8981  -12.8243    0.0000 O   0  0
   -3.1819  -12.4129    0.0000 C   0  0
   -3.1785  -11.5853    0.0000 C   0  0
   -3.1785  -10.7626    0.0000 S   0  0
   -2.7662  -10.0481    0.0000 O   0  0
   -3.5912  -10.0483    0.0000 O   0  0
   -2.4639  -11.1750    0.0000 C   0  0
   -2.4651  -12.0023    0.0000 C   0  0
   -1.7503  -12.4152    0.0000 C   0  0
   -1.0338  -12.0019    0.0000 C   0  0
   -1.0367  -11.1713    0.0000 C   0  0
   -1.7521  -10.7622    0.0000 C   0  0
   -0.3187  -12.4132    0.0000 O   0  0
   -4.6074  -10.7630    0.0000 C   0  0
   -4.6076   -9.9380    0.0000 O   0  0
   -5.3218  -11.1756    0.0000 N   0  0
   -6.0386  -10.7633    0.0000 O   0  0
    0.3951  -11.9996    0.0000 C   0  0
    1.1069  -12.4114    0.0000 C   0  0
    1.8202  -11.9985    0.0000 C   0  0
    1.8194  -11.1726    0.0000 C   0  0
    1.0992  -10.7614    0.0000 C   0  0
    0.3888  -11.1767    0.0000 C   0  0
    2.5326  -10.7580    0.0000 O   0  0
    3.2483  -11.1685    0.0000 C   0  0
    3.9616  -10.7539    0.0000 F   0  0
    3.2507  -11.9935    0.0000 F   0  0
    3.9583  -11.5792    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 28 30  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
7.97469413473523

$$$$

          11280715312D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.8417   -0.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1250    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
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  5  3  1  0     0  0
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 10  1  2  0     0  0
 11  4  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 14  1  0     0  0
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 21 23  2  0     0  0
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 31 28  2  0     0  0
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 33 32  2  0     0  0
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  4  6  1  0     0  0
 20 18  2  0     0  0
 33 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00042>
7.46852108295774

$$$$

          11280715202D 1   1.00000     0.00000     0

 50 54  0     0  0            999 V2000
    2.0042   -3.7875    0.0000 P   0  0  3  0  0  0           0  0  0
    0.7042   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -4.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167   -3.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3625   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9292   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3500   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6000   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27  9  1  0     0  0
 28 25  1  0     0  0
 29 33  1  0     0  0
 30 27  1  0     0  0
 31 14  1  0     0  0
 32 16  1  0     0  0
 33 30  1  0     0  0
 34 26  1  0     0  0
 35 26  2  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 29  2  0     0  0
 39 29  1  0     0  0
 40 31  2  0     0  0
 41 40  1  0     0  0
 42 35  1  0     0  0
 43 34  2  0     0  0
 44 37  1  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 36  2  0     0  0
 48 46  1  0     0  0
 49 44  2  0     0  0
 50 42  2  0     0  0
 50 43  1  0     0  0
 48 45  2  0     0  0
  7 16  1  0     0  0
 49 47  1  0     0  0
 32 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00042>
6.97881070093006

$$$$

  SciTegic10191216022D

 31 32  0  0  0  0            999 V2000
    4.6956   -6.7846    0.0000 C   0  0
    4.6956   -7.6130    0.0000 C   0  0
    5.4125   -8.0225    0.0000 N   0  0
    6.1245   -7.6130    0.0000 C   0  0
    6.1245   -6.7846    0.0000 C   0  0
    5.4125   -6.3701    0.0000 C   0  0
    4.6906   -5.9560    0.0000 C   0  0
    4.6871   -5.1273    0.0000 O   0  0
    3.9726   -6.3731    0.0000 N   0  0
    3.2514   -5.9571    0.0000 O   0  0
    5.4125   -8.8511    0.0000 C   0  0
    4.6977   -9.2652    0.0000 O   0  0
    6.1275   -9.2652    0.0000 C   0  0
    6.1275  -10.0937    0.0000 C   0  0
    6.8423   -8.8511    0.0000 C   0  0
    7.5618   -9.2652    0.0000 C   0  0
    6.1224   -5.9486    0.0000 C   0  0
    6.8397   -6.3572    0.0000 S   0  0
    7.5535   -6.7625    0.0000 C   0  0
    7.2473   -5.6466    0.0000 O   0  0
    6.4420   -7.0709    0.0000 O   0  0
    7.5528   -7.5875    0.0000 C   0  0
    8.2612   -7.9928    0.0000 C   0  0
    8.9693   -7.5833    0.0000 C   0  0
    8.9642   -6.7596    0.0000 C   0  0
    8.2552   -6.3537    0.0000 C   0  0
    9.6846   -7.9882    0.0000 N   0  0
    9.6881   -8.8083    0.0000 C   0  0
   10.3989   -9.2177    0.0000 C   0  0
   11.1062   -9.6203    0.0000 C   0  0
   11.8150  -10.0272    0.0000 C   0  0
  6  7  1  0
 15 16  1  0
  6 17  1  0
  1  2  1  0
 17 18  1  0
  1  6  1  0
 18 19  1  0
  7  8  2  0
 18 20  2  0
  2  3  1  0
 18 21  2  0
  7  9  1  0
 19 22  2  0
  3  4  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
  4  5  1  0
 24 25  1  0
  3 11  1  0
 25 26  2  0
 26 19  1  0
  5  6  1  0
 24 27  1  0
 11 12  2  0
 27 28  1  0
 11 13  1  0
 28 29  1  0
 13 14  1  0
 29 30  3  0
 13 15  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00104>
5.88206616496036

><pIC50 value against TTDC00042>
5.15199572850273

$$$$

          11280715322D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    2.4417    0.3333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    1.1500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.1667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2875   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7 14  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13  5  2  0     0  0
 14  8  1  0     0  0
 15  6  2  0     0  0
 16  7  2  0     0  0
 17  6  1  0     0  0
 18 12  2  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 17  1  0     0  0
 26 20  1  0     0  0
 23 19  2  0     0  0
  5  7  1  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.06905096883248

><pIC50 value against TTDC00042>
5.33601654539173

$$$$

          11280715122D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    4.9792   -2.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2542   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  5  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
 20 13  2  0     0  0
 21  6  1  0     0  0
 22  1  1  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26 24  1  0     0  0
 27 32  1  0     0  0
 28  5  1  0     0  0
 29 25  1  0     0  0
 30 14  1  0     0  0
 31 16  1  0     0  0
 32 29  1  0     0  0
 33 26  1  0     0  0
 34 26  2  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 34  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 33  2  0     0  0
 43 39  2  0     0  0
 44 41  1  0     0  0
 44 40  2  0     0  0
 16  7  1  0     0  0
 43 42  1  0     0  0
 38 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDC00042>
7.03621217265444

$$$$

  SciTegic11161115462D

 30 32  0  0  0  0            999 V2000
    6.3821   -6.8045    0.0000 C   0  0
    5.6659   -7.2159    0.0000 C   0  0
    5.6642   -8.0373    0.0000 C   0  0
    6.3769   -8.4535    0.0000 O   0  0
    7.0931   -8.0421    0.0000 C   0  0
    7.0965   -7.2144    0.0000 C   0  0
    7.0965   -6.3918    0.0000 S   0  0
    7.5088   -5.6772    0.0000 O   0  0
    6.6838   -5.6774    0.0000 O   0  0
    7.8111   -6.8041    0.0000 C   0  0
    7.8099   -7.6315    0.0000 C   0  0
    8.5247   -8.0444    0.0000 C   0  0
    9.2412   -7.6310    0.0000 C   0  0
    9.2383   -6.8005    0.0000 C   0  0
    8.5229   -6.3914    0.0000 C   0  0
    9.9563   -8.0424    0.0000 O   0  0
    5.6676   -6.3921    0.0000 C   0  0
    5.6674   -5.5671    0.0000 O   0  0
    4.9532   -6.8048    0.0000 N   0  0
    4.2386   -6.3925    0.0000 O   0  0
   10.6701   -7.6288    0.0000 C   0  0
   11.3819   -8.0406    0.0000 C   0  0
   12.0952   -7.6277    0.0000 C   0  0
   12.0944   -6.8018    0.0000 C   0  0
   11.3742   -6.3906    0.0000 C   0  0
   10.6638   -6.8059    0.0000 C   0  0
   12.8101   -8.0394    0.0000 C   0  0
   12.8110   -8.8644    0.0000 F   0  0
   13.5241   -7.6261    0.0000 F   0  0
   13.5208   -8.4500    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 23 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00042>
7.61978875828839

$$$$

  SciTegic10191216002D

 35 37  0  0  0  0            999 V2000
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    6.7075  -25.8799    0.0000 O   0  0
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    6.2871  -28.2398    0.0000 C   0  0
    6.2864  -29.0640    0.0000 C   0  0
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    7.7183  -29.0609    0.0000 C   0  0
    7.7154  -28.2381    0.0000 C   0  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
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 26 28  2  0
 11 14  2  0
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 27 30  1  0
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 30 31  2  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
  7  8  2  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDC00104>
5.98716277529483

><pIC50 value against TTDC00042>
5.78251605578609

$$$$

          11280716012D 1   1.00000     0.00000     0

 78 82  0     1  0            999 V2000
    9.5625   -6.2917    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3083    1.2000    0.0000 S   0  0  3  0  0  0           0  0  0
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   -1.2833    0.3750    0.0000 N   0  0  3  0  0  0           0  0  0
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 42 27  2  0     0  0
 78 75  2  0     0  0
 20 57  2  0     0  0
 40 26  1  0     0  0
 73 77  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.0087739243075

><pIC50 value against TTDC00042>
7.46852108295774

$$$$

  SciTegic10191216002D

 25 26  0  0  0  0            999 V2000
   20.0083  -25.8417    0.0000 C   0  0
   20.0083  -26.6667    0.0000 C   0  0
   20.7204  -27.0750    0.0000 C   0  0
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   20.7204  -25.4250    0.0000 C   0  0
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   23.4876  -24.2968    0.0000 C   0  0
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  5  6  1  0
 11 13  2  0
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  6  7  1  0
 12 15  2  0
  1  2  1  0
 15 16  1  0
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 16 17  2  0
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 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
M  END

><pIC50 value against TTDC00104>
5.59006687666871

><pIC50 value against TTDC00042>
5.99139982823808

$$$$

  CDK    9/16/09,10:7

 36 39  0  0  0  0  0  0  0  0999 V2000
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 30 31  2  0  0  0  0 
 30 35  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.20065945054642

><pIC50 value against TTDC00042>
5.8843894883257

$$$$

  SciTegic01161211252D

 24 24  0  0  0  0            999 V2000
   13.3902   -7.7791    0.0000 C   0  0
   13.3891   -8.6065    0.0000 C   0  0
   14.1039   -9.0194    0.0000 C   0  0
   14.8203   -8.6060    0.0000 C   0  0
   14.8175   -7.7755    0.0000 C   0  0
   14.1021   -7.3664    0.0000 C   0  0
   14.0996   -6.5414    0.0000 S   0  0
   14.5205   -5.8302    0.0000 N   0  0
   15.3454   -5.8405    0.0000 C   0  0  1  0  0  0
   15.7489   -6.5601    0.0000 C   0  0
   15.3275   -7.2693    0.0000 O   0  0
   16.5739   -6.5704    0.0000 N   0  0
   16.9774   -7.2900    0.0000 O   0  0
   14.1170   -5.1106    0.0000 O   0  0
   13.3792   -6.1250    0.0000 O   0  0
   13.5083   -7.1208    0.0000 O   0  0
   13.2920   -5.1003    0.0000 C   0  0
   12.8885   -4.3807    0.0000 C   0  0
   12.8706   -5.8095    0.0000 C   0  0
   15.7668   -5.1312    0.0000 C   0  0
   16.5918   -5.1416    0.0000 C   0  0
   15.3633   -4.4117    0.0000 C   0  0
   14.1037   -9.8444    0.0000 O   0  0
   13.3891  -10.2567    0.0000 C   0  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  7 16  2  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  9 20  1  6
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
 10 11  2  0
  3 23  1  0
  5  6  2  0
 23 24  1  0
M  END

><pIC50 value against TTDC00104>
6.72124639904717

><pIC50 value against TTDC00042>
6.61978875828839

$$$$

  CDK    5/12/10,14:52

 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.1542  -21.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108  -21.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963  -21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108  -20.2125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292  -19.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125  -20.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319  -19.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324  -18.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871  -18.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982  -18.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441  -18.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594  -18.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728  -18.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722  -17.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522  -17.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417  -17.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750  -21.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589  -22.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661  -20.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 25  2  0  0  0  0 
  2  4  2  0  0  0  0 
 25 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  1  5  1  0  0  0  0 
  6 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  6 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 16 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 13  2  0  0  0  0 
 10 26  1  0  0  0  0 
  3  7  1  6  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
10.0457574905607

><pIC50 value against TTDC00042>
8.0087739243075

$$$$

  SciTegic01161211252D

 16 16  0  0  0  0            999 V2000
    6.9569   -7.4333    0.0000 C   0  0
    6.9557   -8.2607    0.0000 C   0  0
    7.6706   -8.6735    0.0000 C   0  0
    8.3870   -8.2602    0.0000 C   0  0
    8.3841   -7.4297    0.0000 C   0  0
    7.6688   -7.0205    0.0000 C   0  0
    7.6663   -6.1955    0.0000 S   0  0
    8.0835   -5.4822    0.0000 N   0  0
    8.9085   -5.4883    0.0000 C   0  0
    9.3157   -6.2058    0.0000 C   0  0
    8.8979   -6.9172    0.0000 O   0  0
   10.1407   -6.2120    0.0000 N   0  0
   10.5478   -6.9295    0.0000 O   0  0
    6.9458   -6.6000    0.0000 O   0  0
    6.9458   -5.7792    0.0000 O   0  0
    7.6704   -9.4985    0.0000 Br  0  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  7 14  2  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  3 16  1  0
  7  8  1  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00042>
6.44369749923271

$$$$

  CDK    9/16/09,9:54

 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.1792  -16.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647  -15.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358  -16.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077  -16.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068  -15.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936  -16.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358  -15.4917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417  -14.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108  -15.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607  -15.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242  -14.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298  -13.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513  -13.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688  -13.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583  -12.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474  -11.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502  -17.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647  -17.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358  -17.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
 11 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 11  1  0  0  0  0 
  3 22  1  6  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 22 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.83863199776503

><pIC50 value against TTDC00042>
6.45222529461218

$$$$

  SciTegic11161115462D

 32 35  0  0  0  0            999 V2000
   -2.8512   -2.5961    0.0000 C   0  0
   -3.5674   -3.0076    0.0000 C   0  0
   -3.5692   -3.8290    0.0000 C   0  0
   -2.8564   -4.2452    0.0000 N   0  0
   -2.1402   -3.8337    0.0000 C   0  0
   -2.1368   -3.0061    0.0000 C   0  0
   -2.1368   -2.1835    0.0000 S   0  0
   -1.7245   -1.4689    0.0000 O   0  0
   -2.5495   -1.4691    0.0000 O   0  0
   -1.4223   -2.5958    0.0000 C   0  0
   -1.4234   -3.4232    0.0000 C   0  0
   -0.7086   -3.8360    0.0000 C   0  0
    0.0078   -3.4227    0.0000 C   0  0
    0.0050   -2.5922    0.0000 C   0  0
   -0.7104   -2.1830    0.0000 C   0  0
    0.7230   -3.8341    0.0000 O   0  0
   -3.5658   -2.1838    0.0000 C   0  0
   -3.5660   -1.3588    0.0000 O   0  0
   -4.2801   -2.5965    0.0000 N   0  0
   -4.9947   -2.1841    0.0000 O   0  0
    1.4368   -3.4204    0.0000 C   0  0
    2.1485   -3.8323    0.0000 C   0  0
    2.1409   -2.1822    0.0000 C   0  0
    1.4305   -2.5975    0.0000 C   0  0
   -2.8594   -5.0702    0.0000 C   0  0
   -2.1466   -5.4811    0.0000 C   0  0
   -1.4365   -5.9011    0.0000 C   0  0
    2.8610   -2.5934    0.0000 C   0  0
    2.8647   -3.4154    0.0000 C   0  0
    3.6476   -3.6659    0.0000 O   0  0
    4.1278   -2.9987    0.0000 C   0  0
    3.6416   -2.3360    0.0000 O   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 29  1  0
 11 12  1  0
 28 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
  8  7  2  0
 25 26  1  0
 13 14  1  0
 26 27  3  0
 28 29  2  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00042>
7.82681373158773

$$$$

  CDK    9/16/09,9:57

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4069  -19.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057  -20.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206  -20.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370  -20.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341  -19.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188  -19.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471  -19.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631  -19.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628  -20.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780  -20.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919  -20.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6861  -19.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704  -19.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4085  -20.7336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208  -21.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200  -21.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7126  -22.6840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5376  -22.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8195  -20.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9991  -21.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909  -20.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768  -20.3429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583  -19.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892  -19.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680  -21.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
 17 16  1  0  0  0  0 
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 14 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 14 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 25  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00042>
6.04575749056067

$$$$

          11280715112D 1   1.00000     0.00000     0

 56 61  0     0  0            999 V2000
    2.1792   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0375   -2.6750    0.0000 P   0  0  3  0  0  0           0  0  0
    2.9000   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5625   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1792   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3250   -3.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4667   -2.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -5.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3250   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3083   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0375   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -0.8792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9333   -3.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4667   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12 16  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 19  1  0     0  0
 18  3  1  0     0  0
 19 12  2  0     0  0
 20  4  1  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 30  1  0     0  0
 24 22  2  0     0  0
 25 10  1  0     0  0
 26  4  2  0     0  0
 27  2  2  0     0  0
 28  9  2  0     0  0
 29  5  2  0     0  0
 30 25  2  0     0  0
 31 14  1  0     0  0
 32 18  2  0     0  0
 33  8  1  0     0  0
 34  4  1  0     0  0
 35 18  1  0     0  0
 36 21  1  0     0  0
 37 30  1  0     0  0
 38 15  1  0     0  0
 39 31  1  0     0  0
 40 44  1  0     0  0
 41 38  1  0     0  0
 42 22  1  0     0  0
 43 24  1  0     0  0
 44 41  1  0     0  0
 45 39  2  0     0  0
 46 39  1  0     0  0
 47 40  1  0     0  0
 48 40  2  0     0  0
 49 42  2  0     0  0
 50 49  1  0     0  0
 51 46  2  0     0  0
 52 47  2  0     0  0
 53 48  1  0     0  0
 54 45  1  0     0  0
 55 53  2  0     0  0
 56 51  1  0     0  0
  6 11  1  0     0  0
 23 21  2  0     0  0
 56 54  2  0     0  0
 52 55  1  0     0  0
 24 17  1  0     0  0
 50 43  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00042>
6.66354026615147

$$$$

  CDK    6/4/10,11:42

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.1068   -2.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682   -2.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524   -2.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548   -1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -2.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -2.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0276   -1.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8449   -1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754   -0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3 26  1  0  0  0  0 
  6  8  2  0  0  0  0 
 25  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  5  1  0  0  0  0 
  7  9  1  1  0  0  0 
  4  2  1  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  2  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 10 12  1  1  0  0  0 
  5  6  1  0  0  0  0 
 25 26  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  1  0  0  0  0 
 27 28  2  0  0  0  0 
 11 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14  1  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00042>
6.85387196432176

$$$$

  SciTegic11161115462D

 33 35  0  0  0  0            999 V2000
    6.9446  -13.9295    0.0000 C   0  0
    6.2284  -14.3409    0.0000 C   0  0
    6.2267  -15.1623    0.0000 C   0  0
    6.9394  -15.5785    0.0000 N   0  0
    7.6556  -15.1671    0.0000 C   0  0
    7.6590  -14.3394    0.0000 C   0  0
    7.6590  -13.5168    0.0000 S   0  0
    8.0713  -12.8022    0.0000 O   0  0
    7.2463  -12.8024    0.0000 O   0  0
    8.3736  -13.9291    0.0000 C   0  0
    8.3724  -14.7565    0.0000 C   0  0
    9.0872  -15.1694    0.0000 C   0  0
    9.8037  -14.7560    0.0000 C   0  0
    9.8008  -13.9255    0.0000 C   0  0
    9.0854  -13.5164    0.0000 C   0  0
   10.5188  -15.1674    0.0000 O   0  0
    6.2301  -13.5171    0.0000 C   0  0
    6.2299  -12.6921    0.0000 O   0  0
    5.5157  -13.9298    0.0000 N   0  0
    4.8011  -13.5175    0.0000 O   0  0
   11.2326  -14.7538    0.0000 C   0  0
   11.9444  -15.1656    0.0000 C   0  0
   11.9367  -13.5156    0.0000 C   0  0
   11.2263  -13.9309    0.0000 C   0  0
   12.6539  -13.9249    0.0000 C   0  0
   12.6606  -14.7487    0.0000 C   0  0
   13.3657  -13.5077    0.0000 C   0  0
   14.0828  -13.9155    0.0000 F   0  0
   13.3603  -12.6827    0.0000 F   0  0
   14.0750  -13.0875    0.0000 F   0  0
    6.9365  -16.4035    0.0000 C   0  0
    7.6495  -16.8185    0.0000 C   0  0
    6.2205  -16.8135    0.0000 C   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
  4 31  1  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 31 33  1  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00042>
7.23210238398191

$$$$

  CDK    9/16/09,9:54

 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.1355  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355  -18.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -19.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368  -19.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776  -18.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -18.6417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937  -19.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077  -19.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -18.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887  -18.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776  -18.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221  -18.2319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333  -17.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383  -18.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052  -17.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500  -19.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125  -17.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5316  -18.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950  -17.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006  -16.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222  -16.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396  -16.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306  -17.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291  -15.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182  -14.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -15.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085  -14.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020  -14.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210  -13.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285  -14.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645  -19.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211  -20.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355  -21.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -21.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 39  1  6  0  0  0 
  7 10  1  0  0  0  0 
 39 40  1  0  0  0  0 
 18 20  2  0  0  0  0 
 39 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.45593195564972

><pIC50 value against TTDC00042>
9.49485002168009

$$$$

          11280715482D 1   1.00000     0.00000     0

 66 70  0     1  0            999 V2000
    1.8000   -8.8625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5958    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7875   -8.0375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708    0.5958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0667   -7.6292    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2750    0.1583    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -9.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -7.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1542    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -8.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4250    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.6583    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.3375    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250  -10.1000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.7208    6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042  -13.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
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  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 20  1  0     0  0
 12 37  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  1  2  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22  8  2  0     0  0
 23  7  2  0     0  0
 24 40  2  0     0  0
 25 39  1  0     0  0
 26 11  2  0     0  0
 27 12  2  0     0  0
 28  8  1  0     0  0
 29  7  1  0     0  0
 30 45  1  0     0  0
  5 31  1  1     0  0
 32 10  2  0     0  0
 33  9  1  0     0  0
 34 10  1  0     0  0
 35  9  2  0     0  0
 36 11  1  0     0  0
 37 44  1  0     0  0
 38 32  1  0     0  0
 39 34  2  0     0  0
 40 35  1  0     0  0
 41 33  2  0     0  0
 42 24  1  0     0  0
 43 25  1  0     0  0
 44 31  1  0     0  0
 45 36  1  0     0  0
 46 29  1  0     0  0
 47 28  1  0     0  0
 48 14  1  0     0  0
 49 13  1  0     0  0
 50 52  1  0     0  0
 51 19  1  0     0  0
 52 51  2  0     0  0
 53 42  2  0     0  0
 54 43  1  0     0  0
 55 42  1  0     0  0
 56 43  2  0     0  0
 57 48  1  0     0  0
 58 48  1  0     0  0
 59 49  1  0     0  0
 60 49  1  0     0  0
 61 53  1  0     0  0
 62 55  2  0     0  0
 63 54  2  0     0  0
 64 56  1  0     0  0
 65 64  2  0     0  0
 66 62  1  0     0  0
 41 24  1  0     0  0
 61 66  2  0     0  0
 20 50  2  0     0  0
 25 38  2  0     0  0
 63 65  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.70553377383841

><pIC50 value against TTDC00042>
5.82681373158773

$$$$

  SciTegic06011109532D

 36 38  0  0  0  0            999 V2000
    0.4616  -12.0896    0.0000 C   0  0
    0.8702  -12.8098    0.0000 C   0  0
    1.6916  -12.8131    0.0000 C   0  0
    2.1092  -12.1012    0.0000 N   0  0
    1.6992  -11.3841    0.0000 C   0  0
    0.8715  -11.3791    0.0000 C   0  0
    2.9342  -12.1057    0.0000 S   0  0
    3.3428  -12.8225    0.0000 C   0  0
    2.7163  -11.3052    0.0000 O   0  0
    3.6426  -11.6866    0.0000 O   0  0
    4.1678  -12.8271    0.0000 C   0  0  1  0  0  0
    3.7561  -13.5463    0.0000 N   0  0
    4.5842  -12.1149    0.0000 C   0  0
    5.4093  -12.1194    0.0000 C   0  0  1  0  0  0
    5.8257  -11.4072    0.0000 C   0  0
    5.8178  -12.8361    0.0000 C   0  0
    6.6509  -11.4145    0.0000 N   0  0
    7.0672  -10.7031    0.0000 C   0  0
    6.6586   -9.9854    0.0000 C   0  0
    5.8293   -9.9834    0.0000 C   0  0
    5.4167  -10.6954    0.0000 N   0  0
    7.0741   -9.2726    0.0000 F   0  0
    4.8762  -13.2393    0.0000 C   0  0
    4.1713  -14.2592    0.0000 C   0  0
    2.9311  -13.5494    0.0000 O   0  0
    4.9963  -14.2562    0.0000 O   0  0
   -0.3634  -12.0866    0.0000 C   0  0
   -0.7733  -11.3706    0.0000 C   0  0
   -1.5983  -11.3676    0.0000 C   0  0
   -2.0053  -10.6490    0.0000 C   0  0
   -2.8295  -10.6456    0.0000 C   0  0
   -3.2454  -11.3591    0.0000 C   0  0
   -2.8311  -12.0775    0.0000 C   0  0
   -2.0082  -12.0773    0.0000 C   0  0
   -4.0704  -11.3572    0.0000 F   0  0
   -1.5883   -9.9370    0.0000 C   0  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 32 35  1  0
  1  6  1  0
 30 36  1  0
M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00042>
6.79588001734407

$$$$

          11280715112D 1   1.00000     0.00000     0

 50 54  0     0  0            999 V2000
    4.7917   -2.6917    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -2.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.0167   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.0750    0.0000 N   0  0  0  0  0  0           0  0  0
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   10.2000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.5292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.7125   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.6292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 28  1  0     0  0
 26 22  1  0     0  0
 27 18  1  0     0  0
 28  9  1  0     0  0
 29 26  1  0     0  0
 30 32  1  0     0  0
 31 14  1  0     0  0
 32 25  1  0     0  0
 33 16  1  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 29  1  0     0  0
 37 29  2  0     0  0
 38 30  2  0     0  0
 39 30  1  0     0  0
 40 31  2  0     0  0
 41 40  1  0     0  0
 42 37  1  0     0  0
 43 36  2  0     0  0
 44 35  2  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 34  1  0     0  0
 48 46  1  0     0  0
 49 42  2  0     0  0
 50 44  1  0     0  0
 50 47  2  0     0  0
 48 45  2  0     0  0
 16  7  1  0     0  0
 49 43  1  0     0  0
 41 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.07058107428571

><pIC50 value against TTDC00042>
6.26360349772336

$$$$

          11280714482D 1   1.00000     0.00000     0

 27 27  0     1  0            999 V2000
    2.3375   -5.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -5.7417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3750   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -6.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3000   -5.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7792   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2625   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -5.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -5.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -6.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2417   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  3  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 21  1  0     0  0
 16 17  1  0     0  0
  7 17  1  1     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21 16  1  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24 15  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 25  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.46852108295774

><pIC50 value against TTDC00042>
8.72124639904717

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    9.2250   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2167   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 19  2  0     0  0
  8 22  1  1     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.35654732351381

><pIC50 value against TTDC00042>
6.82390874094432

$$$$

          11280715122D 1   1.00000     0.00000     0

 56 60  0     0  0            999 V2000
    7.8667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3000   -2.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    7.1542   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4417   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8750   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3000   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2750   -3.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5875   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6375   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17 19  1  0     0  0
 18 16  2  0     0  0
 19 10  1  0     0  0
 20  2  2  0     0  0
 21  4  2  0     0  0
 22  6  1  0     0  0
 23 10  2  0     0  0
 24 15  2  0     0  0
 25 12  2  0     0  0
 26 15  1  0     0  0
 27  3  1  0     0  0
 28  2  1  0     0  0
 29 12  1  0     0  0
 30  8  1  0     0  0
 31 26  1  0     0  0
 32 22  1  0     0  0
 33 31  1  0     0  0
 34 39  1  0     0  0
 35 30  1  0     0  0
 36 16  1  0     0  0
 37 19  1  0     0  0
 38 18  1  0     0  0
 39 35  1  0     0  0
 40 32  2  0     0  0
 41 32  1  0     0  0
 42 33  2  0     0  0
 43 33  1  0     0  0
 44 34  1  0     0  0
 45 34  2  0     0  0
 46 36  2  0     0  0
 47 46  1  0     0  0
 48 45  1  0     0  0
 49 40  1  0     0  0
 50 41  2  0     0  0
 51 42  1  0     0  0
 52 43  2  0     0  0
 53 44  2  0     0  0
 54 52  1  0     0  0
 55 48  2  0     0  0
 56 50  1  0     0  0
 18 11  1  0     0  0
 47 38  2  0     0  0
 55 53  1  0     0  0
 56 49  2  0     0  0
 54 51  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00042>
7.38721614328026

$$$$

  SciTegic11161115462D

 32 35  0  0  0  0            999 V2000
    5.5030  -20.3503    0.0000 C   0  0
    4.7868  -20.7617    0.0000 C   0  0
    4.7850  -21.5831    0.0000 C   0  0
    5.4977  -21.9993    0.0000 N   0  0
    6.2139  -21.5879    0.0000 C   0  0
    6.2174  -20.7603    0.0000 C   0  0
    6.2173  -19.9376    0.0000 S   0  0
    6.6297  -19.2231    0.0000 O   0  0
    5.8047  -19.2233    0.0000 O   0  0
    6.9319  -20.3500    0.0000 C   0  0
    6.9307  -21.1773    0.0000 C   0  0
    7.6456  -21.5902    0.0000 C   0  0
    8.3620  -21.1769    0.0000 C   0  0
    8.3591  -20.3463    0.0000 C   0  0
    7.6438  -19.9372    0.0000 C   0  0
    9.0771  -21.5882    0.0000 O   0  0
    4.7884  -19.9380    0.0000 C   0  0
    4.7882  -19.1130    0.0000 O   0  0
    4.0740  -20.3506    0.0000 N   0  0
    3.3594  -19.9383    0.0000 O   0  0
    9.7909  -21.1746    0.0000 C   0  0
   10.5027  -21.5864    0.0000 C   0  0
   11.2160  -21.1735    0.0000 C   0  0
   11.2152  -20.3476    0.0000 C   0  0
   10.4950  -19.9364    0.0000 C   0  0
    9.7847  -20.3517    0.0000 C   0  0
    5.4948  -22.8243    0.0000 C   0  0
   11.9285  -19.9330    0.0000 O   0  0
    5.0848  -23.5363    0.0000 C   0  0
    5.9098  -23.5392    0.0000 C   0  0
   12.6441  -20.3435    0.0000 C   0  0
   13.3574  -19.9290    0.0000 C   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 24 28  1  0
 14 15  2  0
 28 31  1  0
 29 27  1  0
 30 29  1  0
 27 30  1  0
 15 10  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
8.16749108729376

$$$$

  SciTegic11161115462D

 30 32  0  0  0  0            999 V2000
   15.6738   -2.9170    0.0000 C   0  0
   14.9576   -3.3284    0.0000 C   0  0
   14.9558   -4.1498    0.0000 C   0  0
   15.6686   -4.5660    0.0000 O   0  0
   16.3848   -4.1546    0.0000 C   0  0
   16.3882   -3.3269    0.0000 C   0  0
   16.3882   -2.5043    0.0000 S   0  0
   16.8005   -1.7897    0.0000 O   0  0
   15.9755   -1.7899    0.0000 O   0  0
   17.1027   -2.9166    0.0000 C   0  0
   17.1016   -3.7440    0.0000 C   0  0
   17.8164   -4.1569    0.0000 C   0  0
   18.5328   -3.7435    0.0000 C   0  0
   18.5300   -2.9130    0.0000 C   0  0
   17.8146   -2.5039    0.0000 C   0  0
   19.2480   -4.1549    0.0000 O   0  0
   14.9592   -2.5046    0.0000 C   0  0
   14.9590   -1.6796    0.0000 O   0  0
   14.2449   -2.9173    0.0000 N   0  0
   13.5303   -2.5050    0.0000 O   0  0
   19.9618   -3.7413    0.0000 C   0  0
   20.6735   -4.1531    0.0000 C   0  0
   21.3869   -3.7402    0.0000 C   0  0
   21.3860   -2.9143    0.0000 C   0  0
   20.6659   -2.5031    0.0000 C   0  0
   19.9555   -2.9184    0.0000 C   0  0
   22.0993   -2.4997    0.0000 O   0  0
   22.8150   -2.9101    0.0000 C   0  0
   23.5282   -2.4956    0.0000 C   0  0
   22.8173   -3.7351    0.0000 C   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 28 30  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
7.97881070093006

$$$$

          11280715532D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
   12.6566  -14.0516    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6566  -14.8796    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3696  -15.2913    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0872  -14.8796    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0872  -14.0516    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3696  -13.6354    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6520  -13.2237    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0786  -13.2169    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0707  -12.3937    0.0000 S   0  0  3  0  0  0           0  0  0
   14.0654  -11.5679    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2474  -12.4002    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8941  -12.3894    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6497  -12.4003    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9400  -13.6373    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2259  -13.2276    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7801  -11.1523    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7751  -10.3273    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0567   -9.9183    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3420  -10.3402    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3505  -11.1638    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0502   -9.0949    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7600   -8.6777    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7536   -7.8544    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7469   -7.0304    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7403   -6.2071    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3684  -16.1146    0.0000 S   0  0  3  0  0  0           0  0  0
   13.3609  -16.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1917  -16.1189    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5450  -16.1148    0.0000 O   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 26 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.28567024025477

><pIC50 value against TTDC00042>
5.22841251911874

$$$$

  SciTegic01161211262D

 33 36  0  0  0  0            999 V2000
   13.1700   -6.8433    0.0000 N   0  0
   14.6000   -6.8417    0.0000 C   0  0
   13.8833   -7.2500    0.0000 C   0  0
   13.8787   -8.0703    0.0000 C   0  0
   14.5889   -8.4884    0.0000 O   0  0
   15.3056   -8.0801    0.0000 C   0  0
   15.3120   -7.2536    0.0000 C   0  0
   16.0319   -6.8416    0.0000 C   0  0
   16.0307   -7.6690    0.0000 C   0  0
   16.7456   -8.0819    0.0000 C   0  0
   17.4620   -7.6685    0.0000 C   0  0
   17.4591   -6.8380    0.0000 C   0  0
   16.7438   -6.4289    0.0000 C   0  0
   18.1748   -8.0837    0.0000 N   0  0
   18.1741   -8.9096    0.0000 C   0  0
   18.8851   -9.3209    0.0000 C   0  0
   19.6014   -8.9108    0.0000 N   0  0
   19.6021   -8.0848    0.0000 C   0  0
   18.8865   -7.6690    0.0000 C   0  0
   20.3111   -9.3208    0.0000 C   0  0
   20.3079  -10.1469    0.0000 C   0  0
   21.0206  -10.5609    0.0000 C   0  0
   21.7370  -10.1499    0.0000 C   0  0
   21.7362   -9.3207    0.0000 C   0  0
   21.0229   -8.9104    0.0000 C   0  0
   15.3173   -6.4293    0.0000 S   0  0
   13.8884   -6.4296    0.0000 C   0  0
   13.8882   -5.6046    0.0000 O   0  0
   12.4594   -6.4300    0.0000 O   0  0
   14.7292   -5.8417    0.0000 O   0  0
   15.9000   -5.8417    0.0000 O   0  0
   22.4501   -8.9072    0.0000 O   0  0
   23.1651   -9.3188    0.0000 C   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11 14  1  0
  3  4  1  0
 10 11  2  0
 20 21  2  0
  4  5  1  0
 21 22  1  0
 11 12  1  0
 22 23  2  0
  5  6  1  0
 23 24  1  0
 12 13  2  0
 24 25  2  0
 25 20  1  0
 17 20  1  0
 13  8  1  0
  8 26  1  0
 26  2  1  0
 14 15  1  0
  2 27  1  0
 27  1  1  0
  6  7  1  0
 27 28  2  0
  1 29  1  0
  2  3  1  0
 26 30  2  0
  8  9  2  0
 26 31  2  0
  2  7  1  0
 24 32  1  0
  9 10  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
7.31425826139774

><pIC50 value against TTDC00042>
5.54363396687096

$$$$

          11280715112D 1   1.00000     0.00000     0

 51 55  0     0  0            999 V2000
    8.3667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8000   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.6542   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9417   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2292   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0500   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 14  2  0     0  0
 17  2  2  0     0  0
 18  4  2  0     0  0
 19  6  1  0     0  0
 20 11  2  0     0  0
 21  3  1  0     0  0
 22 26  1  0     0  0
 23 15  2  0     0  0
 24  2  1  0     0  0
 25 11  1  0     0  0
 26 15  1  0     0  0
 27  7  1  0     0  0
 28 22  1  0     0  0
 29 19  1  0     0  0
 30 34  1  0     0  0
 31 27  1  0     0  0
 32 14  1  0     0  0
 33 16  1  0     0  0
 34 31  1  0     0  0
 35 28  2  0     0  0
 36 28  1  0     0  0
 37 29  2  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
 40 30  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 38  2  0     0  0
 44 39  2  0     0  0
 45 40  1  0     0  0
 46 35  1  0     0  0
 47 36  2  0     0  0
 48 37  1  0     0  0
 49 47  1  0     0  0
 50 45  2  0     0  0
 51 43  1  0     0  0
 16 10  1  0     0  0
 42 33  2  0     0  0
 44 50  1  0     0  0
 51 48  2  0     0  0
 49 46  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00042>
7.13667713987954

$$$$

          11280715112D 1   1.00000     0.00000     0

 52 57  0     0  0            999 V2000
    8.1875   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6167   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    1.7542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5917   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9000   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0417   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1875   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8250   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6167   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13  3  2  0     0  0
 14 16  1  0     0  0
 15  1  1  0     0  0
 16  7  2  0     0  0
 17 11  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 19  2  0     0  0
 22  2  2  0     0  0
 23  5  2  0     0  0
 24 10  1  0     0  0
 25  8  2  0     0  0
 26 15  2  0     0  0
 27  4  1  0     0  0
 28  2  1  0     0  0
 29 15  1  0     0  0
 30 11  1  0     0  0
 31 24  1  0     0  0
 32 38  1  0     0  0
 33 30  1  0     0  0
 34 19  1  0     0  0
 35 18  1  0     0  0
 36 20  1  0     0  0
 37 21  1  0     0  0
 38 33  1  0     0  0
 39 31  2  0     0  0
 40 31  1  0     0  0
 41 32  1  0     0  0
 42 32  2  0     0  0
 43 34  2  0     0  0
 44 35  2  0     0  0
 45 36  2  0     0  0
 46 43  1  0     0  0
 47 40  2  0     0  0
 48 41  2  0     0  0
 49 42  1  0     0  0
 50 39  1  0     0  0
 51 49  2  0     0  0
 52 47  1  0     0  0
 21 14  1  0     0  0
 46 37  2  0     0  0
 48 51  1  0     0  0
 52 50  2  0     0  0
 20 18  2  0     0  0
 44 45  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00042>
7.38721614328026

$$$$

  SciTegic05061116452D

 18 19  0  0  0  0            999 V2000
   11.3666   -6.3956    0.0000 O   0  0
   12.0825   -6.8057    0.0000 C   0  0
   12.0808   -7.6282    0.0000 C   0  0
   12.7959   -8.0382    0.0000 C   0  0
   13.5100   -7.6232    0.0000 C   0  0
   13.5045   -6.7940    0.0000 C   0  0
   12.7889   -6.3877    0.0000 C   0  0
   14.2263   -8.0323    0.0000 S   0  0
   14.9388   -7.6165    0.0000 C   0  0
   15.6553   -8.0256    0.0000 C   0  0
   16.0713   -8.7354    0.0000 S   0  0
   16.4805   -8.0190    0.0000 C   0  0
   13.8138   -8.7468    0.0000 O   0  0
   14.6388   -8.7468    0.0000 O   0  0
   10.6536   -6.8106    0.0000 S   0  0
    9.9377   -6.4005    0.0000 C   0  0
   10.2346   -7.5223    0.0000 O   0  0
   11.0596   -7.5223    0.0000 O   0  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  1  0
 10 12  1  0
  8 13  2  0
  8 14  2  0
  1 15  1  0
  1  2  1  0
 15 16  1  0
  2  3  2  0
 15 17  2  0
  3  4  1  0
 15 18  2  0
M  END

><pIC50 value against TTDC00104>
6.4089353929735

><pIC50 value against TTDC00042>
6.31875876262441

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
   11.3319  -14.1333    0.0000 C   0  0
   11.3307  -14.9607    0.0000 C   0  0
   12.0456  -15.3735    0.0000 C   0  0
   12.0438  -13.7205    0.0000 C   0  0
   10.6173  -13.7210    0.0000 O   0  0
   12.0454  -16.1985    0.0000 O   0  0
   12.7591  -14.1297    0.0000 C   0  0
   12.7579  -14.9627    0.0000 C   0  0
   13.4748  -15.3780    0.0000 C   0  0
   14.1975  -14.9648    0.0000 C   0  0  2  0  0  0
   14.1987  -14.1317    0.0000 C   0  0  2  0  0  0
   13.4772  -13.7119    0.0000 O   0  0
   14.9142  -13.7210    0.0000 C   0  0
   14.9108  -15.3793    0.0000 O   0  0
   15.6262  -14.1395    0.0000 C   0  0
   16.3412  -13.7295    0.0000 C   0  0
   16.3437  -12.9036    0.0000 C   0  0
   15.6252  -12.4895    0.0000 C   0  0
   14.9131  -12.9020    0.0000 C   0  0
   15.6243  -11.6645    0.0000 O   0  0
   17.0586  -12.4919    0.0000 O   0  0
   17.0545  -14.1441    0.0000 O   0  0
   14.9085  -16.2043    0.0000 C   0  0
   15.6218  -16.6188    0.0000 C   0  0
   14.1929  -16.6148    0.0000 O   0  0
   15.6157  -17.4427    0.0000 C   0  0
   16.3282  -17.8572    0.0000 C   0  0
   17.0448  -17.4466    0.0000 C   0  0
   17.0445  -16.6174    0.0000 C   0  0
   16.3314  -16.2067    0.0000 C   0  0
   17.7587  -16.2043    0.0000 O   0  0
   17.7587  -17.8602    0.0000 O   0  0
   16.3255  -18.6822    0.0000 O   0  0
   17.7581  -15.3793    0.0000 C   0  0
  1  2  2  0
 16 17  2  0
  7  4  2  0
 17 18  1  0
  4  1  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
  1  5  1  0
 17 21  1  0
  7 12  1  0
 16 22  1  0
  8  9  1  0
 14 23  1  0
  9 10  1  0
 23 24  1  0
 10 11  1  0
 23 25  2  0
 11 12  1  0
 24 26  2  0
  2  3  1  0
 26 27  1  0
 11 13  1  6
 27 28  2  0
  3  6  1  0
 28 29  1  0
 10 14  1  6
 29 30  2  0
 30 24  1  0
  7  8  1  0
 29 31  1  0
 13 15  2  0
 28 32  1  0
  3  8  2  0
 27 33  1  0
 15 16  1  0
 31 34  1  0
M  END

><pIC50 value against TTDC00104>
5.06048074738138

><pIC50 value against TTDC00042>
5.76955107862173

$$$$

  SciTegic01161211212D

 34 37  0  0  0  0            999 V2000
    1.1593  -10.8924    0.0000 C   0  0
    0.4421  -11.3011    0.0000 C   0  0
    0.4374  -12.1220    0.0000 C   0  0
    1.1483  -12.5405    0.0000 N   0  0
    1.8719  -11.3047    0.0000 C   0  0
    0.4444  -10.4824    0.0000 S   0  0
    1.8746  -10.4783    0.0000 C   0  0
    1.8765  -12.1297    0.0000 C   0  0
   -0.2694  -10.8974    0.0000 C   0  0
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   -0.2634  -11.7175    0.0000 C   0  0
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    0.8507   -9.7623    0.0000 O   0  0
   -2.4084  -12.1395    0.0000 O   0  0
   -3.1252  -11.7297    0.0000 C   0  0
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   -3.8396  -10.4964    0.0000 C   0  0
   -4.5539  -10.9124    0.0000 C   0  0
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   -3.8311  -12.1483    0.0000 C   0  0
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    3.3047  -10.4766    0.0000 O   0  0
    1.1405  -13.3661    0.0000 C   0  0
    1.8518  -13.7856    0.0000 C   0  0
    1.8411  -14.6091    0.0000 C   0  0
    2.5515  -15.0283    0.0000 C   0  0
    3.2714  -14.6221    0.0000 C   0  0
    3.2764  -13.7922    0.0000 C   0  0
    2.5653  -13.3765    0.0000 C   0  0
  1  5  1  0
 12 17  1  0
  2  3  1  0
 17 18  1  0
  6  9  1  0
 18 19  2  0
  3  4  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
  4  8  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  8  5  1  0
 21 24  1  0
 11 12  2  0
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  1  2  1  0
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 12 13  1  0
 25 27  1  0
  6  1  1  0
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 13 14  2  0
 28 29  1  0
 14  9  1  0
 29 30  2  0
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 31 32  2  0
  1  7  1  0
 32 33  1  0
  6 16  2  0
 33 34  2  0
 34 29  1  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00042>
8.15490195998574

$$$$

  SciTegic01161211243D

 34 37  0  0  0  0            999 V2000
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   10.6984  -17.0497    0.0000 C   0  0
  4  1  1  0
 16 17  1  0
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 17 18  2  0
 18 13  1  0
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  8  9  1  0
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 13 14  2  0
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 27 31  1  0
 14 15  1  0
 26 32  1  0
  5  4  2  0
 15 33  1  0
 15 16  2  0
 31 34  1  0
M  END

><pIC50 value against TTDC00104>
5.26760624017703

><pIC50 value against TTDC00042>
5.50863830616573

$$$$

  SciTegic06011109532D

 36 38  0  0  0  0            999 V2000
   -3.3599   -5.7851    0.0000 C   0  0
   -2.9514   -6.5053    0.0000 C   0  0
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   -5.4098   -3.6325    0.0000 Cl  0  0
   -7.0691   -6.4875    0.0000 F   0  0
 17 18  1  0
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 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 33 36  1  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00042>
7.2518119729938

$$$$

          11280715532D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
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   -4.4422  -18.0204    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.3426  -10.9869    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3493  -10.1619    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3560   -9.3377    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7294  -19.2568    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4438  -19.6680    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0161  -19.6700    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4450  -20.4923    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1594  -20.9035    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1605  -21.7278    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
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 17 18  2  0     0  0
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 18 19  1  0     0  0
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 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
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 24 25  1  0     0  0
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  3 26  1  0     0  0
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 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00042>
6.05012229596313

$$$$

  SciTegic11161115462D

 31 33  0  0  0  0            999 V2000
   17.2696  -11.7378    0.0000 C   0  0
   16.5534  -12.1492    0.0000 C   0  0
   16.5517  -12.9706    0.0000 C   0  0
   17.2644  -13.3868    0.0000 O   0  0
   17.9806  -12.9754    0.0000 C   0  0
   17.9840  -12.1478    0.0000 C   0  0
   17.9840  -11.3251    0.0000 S   0  0
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   19.4104  -11.3247    0.0000 C   0  0
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   16.5551  -11.3255    0.0000 C   0  0
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   25.1241  -11.3164    0.0000 F   0  0
   24.4132  -12.5560    0.0000 F   0  0
   25.1208  -12.1417    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
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 17 18  2  0
  2  3  1  0
 17 19  1  0
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 19 20  1  0
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 16 21  1  0
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 21 22  2  0
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 22 23  1  0
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 23 24  2  0
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 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 28 30  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00042>
6.69897000433602

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
   -1.9304   -9.1253    0.0000 C   0  0
   -2.6466   -9.5367    0.0000 C   0  0
   -2.6483  -10.3581    0.0000 C   0  0
   -1.9356  -10.7743    0.0000 N   0  0
   -1.2194  -10.3629    0.0000 C   0  0
   -1.2160   -9.5353    0.0000 C   0  0
   -1.2160   -8.7126    0.0000 S   0  0
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   -1.6287   -7.9983    0.0000 O   0  0
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    0.2104   -8.7122    0.0000 C   0  0
    1.6438  -10.3632    0.0000 O   0  0
   -2.6449   -8.7130    0.0000 C   0  0
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    3.7856   -9.9446    0.0000 C   0  0
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   -1.9385  -11.5993    0.0000 C   0  0
    5.2078   -9.1113    0.0000 C   0  0
    5.9196   -8.6942    0.0000 F   0  0
    5.2132   -9.9363    0.0000 F   0  0
    5.9167   -9.5208    0.0000 F   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
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 21 22  2  0
 22 26  1  0
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 25 23  1  0
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 23 24  2  0
 24 21  1  0
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  8  7  2  0
 13 14  1  0
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 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
7.60380065290426

$$$$

  CDK    9/16/09,9:57

 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.8681  -24.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693  -25.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4380  -25.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409  -24.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562  -24.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0119  -24.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5889  -24.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046  -24.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2759  -26.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2748  -26.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897  -25.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739  -26.9139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 14 17  2  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00042>
6.67778070526608

$$$$

  SciTegic11161115462D

 33 36  0  0  0  0            999 V2000
   -3.1804    2.2039    0.0000 C   0  0
   -3.8966    1.7924    0.0000 C   0  0
   -3.8983    0.9710    0.0000 C   0  0
   -3.1856    0.5548    0.0000 N   0  0
   -2.4694    0.9663    0.0000 C   0  0
   -2.4660    1.7939    0.0000 C   0  0
   -2.4660    2.6165    0.0000 S   0  0
   -2.0537    3.3311    0.0000 O   0  0
   -2.8787    3.3309    0.0000 O   0  0
   -1.7514    2.2042    0.0000 C   0  0
   -1.7526    1.3768    0.0000 C   0  0
   -1.0378    0.9640    0.0000 C   0  0
   -0.3213    1.3773    0.0000 C   0  0
   -0.3242    2.2078    0.0000 C   0  0
   -1.0396    2.6170    0.0000 C   0  0
    0.3938    0.9659    0.0000 O   0  0
   -3.8949    2.6162    0.0000 C   0  0
   -3.8951    3.4412    0.0000 O   0  0
   -4.6093    2.2035    0.0000 N   0  0
   -5.3239    2.6159    0.0000 O   0  0
    1.1076    1.3796    0.0000 C   0  0
    1.8194    0.9677    0.0000 C   0  0
    2.5327    1.3807    0.0000 C   0  0
    2.5319    2.2066    0.0000 C   0  0
    1.8117    2.6178    0.0000 C   0  0
    1.1013    2.2025    0.0000 C   0  0
   -3.1885   -0.2702    0.0000 C   0  0
    3.2451    2.6211    0.0000 O   0  0
    3.9608    2.2107    0.0000 C   0  0
    3.9632    1.3857    0.0000 C   0  0
    4.6741    2.6253    0.0000 C   0  0
   -3.6008   -0.9861    0.0000 C   0  0
   -2.7758   -0.9890    0.0000 C   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 24 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 32 27  1  0
 33 32  1  0
 27 33  1  0
 13 16  1  0
 10  7  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
7.87614835903291

$$$$

  SciTegic01161211252D

 27 28  0  0  0  0            999 V2000
    0.4194  -13.4500    0.0000 C   0  0
    0.4182  -14.2773    0.0000 C   0  0
    1.1331  -14.6902    0.0000 C   0  0
    1.8495  -14.2769    0.0000 C   0  0
    1.8466  -13.4463    0.0000 C   0  0
    1.1313  -13.0372    0.0000 C   0  0
    1.1288  -12.2122    0.0000 S   0  0
    1.5496  -11.5010    0.0000 N   0  0
    2.3746  -11.5113    0.0000 C   0  0  1  0  0  0
    2.7781  -12.2309    0.0000 C   0  0
    2.3567  -12.9402    0.0000 O   0  0
    3.6030  -12.2412    0.0000 N   0  0
    4.0066  -12.9608    0.0000 O   0  0
    0.4083  -11.7958    0.0000 O   0  0
    0.5375  -12.7917    0.0000 O   0  0
    1.1329  -15.5152    0.0000 C   0  0
    0.4185  -15.9247    0.0000 C   0  0
    0.4180  -16.7490    0.0000 C   0  0
    1.1329  -17.1625    0.0000 C   0  0
    1.8498  -16.7457    0.0000 C   0  0
    1.8469  -15.9228    0.0000 C   0  0
    2.7960  -10.8021    0.0000 C   0  0
    3.6209  -10.8124    0.0000 C   0  0
    4.0423  -10.1032    0.0000 N   0  0
    4.8673  -10.1135    0.0000 C   0  0
    5.2887   -9.4042    0.0000 O   0  0
    5.2708  -10.8331    0.0000 C   0  0
  1  2  2  0
  7 14  2  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  3 16  1  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 16  1  0
  2  3  1  0
  9 22  1  6
 10 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 25 27  1  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00042>
7.46852108295774

$$$$

  SciTegic06011109532D

 39 41  0  0  0  0            999 V2000
   12.0347  -12.9918    0.0000 C   0  0
   12.4433  -13.7119    0.0000 C   0  0
   13.2647  -13.7154    0.0000 C   0  0
   13.6823  -13.0034    0.0000 N   0  0
   13.2722  -12.2864    0.0000 C   0  0
   12.4446  -12.2814    0.0000 C   0  0
   14.5073  -13.0080    0.0000 S   0  0
   14.9158  -13.7247    0.0000 C   0  0
   14.2894  -12.2074    0.0000 O   0  0
   15.2156  -12.5889    0.0000 O   0  0
   15.7407  -13.7293    0.0000 C   0  0  1  0  0  0
   15.3291  -14.4485    0.0000 N   0  0
   16.1572  -13.0171    0.0000 C   0  0
   16.9821  -13.0216    0.0000 C   0  0  1  0  0  0
   17.3986  -12.3094    0.0000 C   0  0
   17.3907  -13.7384    0.0000 C   0  0
   18.2237  -12.3167    0.0000 N   0  0
   18.6401  -11.6054    0.0000 C   0  0
   18.2315  -10.8877    0.0000 C   0  0
   17.4022  -10.8858    0.0000 C   0  0
   16.9896  -11.5977    0.0000 N   0  0
   18.6470  -10.1750    0.0000 F   0  0
   16.4491  -14.1415    0.0000 C   0  0
   15.7443  -15.1614    0.0000 C   0  0
   14.5041  -14.4516    0.0000 O   0  0
   16.5692  -15.1583    0.0000 O   0  0
   11.2098  -12.9889    0.0000 C   0  0
   10.7999  -12.2729    0.0000 C   0  0
    9.9749  -12.2699    0.0000 C   0  0
    9.5680  -11.5512    0.0000 C   0  0
    8.7438  -11.5480    0.0000 C   0  0
    8.3279  -12.2614    0.0000 C   0  0
    8.7422  -12.9797    0.0000 C   0  0
    9.5651  -12.9795    0.0000 C   0  0
    9.9849  -10.8394    0.0000 C   0  0
    7.5029  -12.2595    0.0000 C   0  0
    7.0920  -11.5441    0.0000 F   0  0
    7.0887  -12.9731    0.0000 F   0  0
    6.6777  -12.2541    0.0000 F   0  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 32 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.45593195564972

><pIC50 value against TTDC00042>
5.33724216831843

$$$$

  SciTegic10191216002D

 30 31  0  0  0  0            999 V2000
    5.8250    1.1250    0.0000 C   0  0
    5.8250    0.3000    0.0000 C   0  0
    6.5370   -0.1083    0.0000 C   0  0
    7.2490    0.3000    0.0000 N   0  0
    7.2490    1.1250    0.0000 C   0  0
    6.5370    1.5417    0.0000 C   0  0
    5.8167    1.9542    0.0000 C   0  0
    5.8137    2.7792    0.0000 O   0  0
    5.1037    1.5391    0.0000 N   0  0
    7.2458    1.9583    0.0000 C   0  0
    8.0708    1.9583    0.0000 S   0  0
    8.8958    1.9583    0.0000 C   0  0
    8.0708    2.7833    0.0000 O   0  0
    8.0708    1.1333    0.0000 O   0  0
    9.3065    1.2415    0.0000 C   0  0
   10.1307    1.2412    0.0000 C   0  0
   10.5440    1.9562    0.0000 C   0  0
   10.1271    2.6730    0.0000 C   0  0
    9.3042    2.6699    0.0000 C   0  0
   11.3690    1.9573    0.0000 O   0  0
   11.7825    1.2434    0.0000 C   0  0
   11.3709    0.5284    0.0000 C   0  0
   10.9542   -0.1833    0.0000 C   0  0
   10.5373   -0.8953    0.0000 C   0  0
    4.3877    1.9491    0.0000 O   0  0
    7.9629   -0.1135    0.0000 C   0  0
    7.9617   -0.9385    0.0000 O   0  0
    8.6780    0.2979    0.0000 O   0  0
    7.2466   -1.3500    0.0000 C   0  0
    7.2454   -2.1750    0.0000 C   0  0
 12 15  2  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
5.78781239559604

><pIC50 value against TTDC00042>
5.12842706445412

$$$$

  SciTegic11161111432D

 34 37  0  0  0  0            999 V2000
    5.0583   -5.8428    0.0000 C   0  0
    4.3431   -5.4316    0.0000 N   0  0
    4.3403   -4.6090    0.0000 C   0  0  2  0  0  0
    5.0547   -4.1940    0.0000 C   0  0
    5.7699   -4.6053    0.0000 C   0  0
    6.4844   -4.1903    0.0000 C   0  0
    7.1995   -4.6016    0.0000 C   0  0
    7.2003   -5.4278    0.0000 C   0  0
    6.4858   -5.8428    0.0000 C   0  0
    5.7706   -5.4315    0.0000 C   0  0
    3.6251   -4.1977    0.0000 C   0  0
    3.6244   -3.3715    0.0000 O   0  0
    2.9127   -4.6090    0.0000 N   0  0
    2.1975   -4.1978    0.0000 O   0  0
    3.6275   -5.8431    0.0000 S   0  0
    3.6070   -6.6654    0.0000 C   0  0
    2.9319   -7.1361    0.0000 C   0  0
    3.1674   -7.9260    0.0000 C   0  0
    3.9898   -7.9464    0.0000 C   0  0
    4.2652   -7.1654    0.0000 S   0  0
    4.4624   -8.6252    0.0000 C   0  0
    4.9294   -9.3023    0.0000 C   0  0
    5.3984   -9.9831    0.0000 C   0  0
    5.0471  -10.7276    0.0000 C   0  0
    5.5141  -11.4048    0.0000 C   0  0
    6.3380  -11.3390    0.0000 C   0  0
    6.6929  -10.5924    0.0000 C   0  0
    6.2203   -9.9136    0.0000 C   0  0
    6.8050  -12.0161    0.0000 C   0  0
    7.6289  -11.9503    0.0000 C   0  0
    8.0995  -12.6254    0.0000 C   0  0
    8.9234  -12.5596    0.0000 C   0  0
    2.9083   -5.4292    0.0000 O   0  0
    2.8250   -6.0542    0.0000 O   0  0
  2  3  1  0
  3  4  1  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
 11 12  2  0
 11 13  1  0
  3 11  1  1
 13 14  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  1  0
 15 16  1  0
 21 22  3  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  1  0
 31 32  1  0
 26 29  1  0
 22 23  1  0
 19 21  1  0
  2 15  1  0
 15 33  2  0
  1  2  1  0
 15 34  2  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00042>
6.95078197732982

$$$$

  SciTegic05061116452D

 28 30  0  0  0  0            999 V2000
   -1.4316   -5.8670    0.0000 C   0  0
   -1.4327   -6.6942    0.0000 C   0  0
   -0.7184   -7.1071    0.0000 C   0  0
   -0.0025   -6.6938    0.0000 C   0  0
   -0.0052   -5.8637    0.0000 C   0  0
   -0.7201   -5.4542    0.0000 C   0  0
    0.7078   -5.4487    0.0000 O   0  0
    1.4237   -5.8588    0.0000 C   0  0
    1.4220   -6.6813    0.0000 C   0  0
    2.1371   -7.0913    0.0000 C   0  0
    2.8512   -6.6763    0.0000 C   0  0
    2.8457   -5.8471    0.0000 C   0  0
    2.1301   -5.4408    0.0000 C   0  0
    3.5675   -7.0854    0.0000 S   0  0
    4.2801   -6.6696    0.0000 C   0  0
    4.9965   -7.0787    0.0000 C   0  0
    5.4126   -7.7885    0.0000 S   0  0
    5.8217   -7.0720    0.0000 C   0  0
    3.1551   -7.7999    0.0000 O   0  0
    3.9801   -7.7999    0.0000 O   0  0
   -2.1475   -7.1061    0.0000 O   0  0
   -2.8617   -6.6929    0.0000 S   0  0
   -3.5765   -7.1048    0.0000 C   0  0
   -3.2741   -5.9785    0.0000 O   0  0
   -2.4491   -5.9785    0.0000 O   0  0
   -4.2906   -6.6917    0.0000 C   0  0
   -4.2899   -5.8667    0.0000 C   0  0
   -5.0054   -7.1036    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 14 19  2  0
 14 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 23 26  1  0
  1  2  2  0
 26 27  1  0
  2  3  1  0
 26 28  1  0
M  END

><pIC50 value against TTDC00104>
7.21467016498923

><pIC50 value against TTDC00042>
6.10237290870956

$$$$

  SciTegic08171211412D

 25 27  0  0  0  0            999 V2000
    6.7752  -16.5493    0.0000 O   0  0
    7.4416  -16.0636    0.0000 S   0  0
    7.5291  -16.8836    0.0000 O   0  0
    5.8743  -14.6138    0.0000 C   0  0
    6.5405  -14.1277    0.0000 S   0  3
    7.2098  -14.6096    0.0000 C   0  0
    6.9562  -15.3970    0.0000 N   0  0
    6.1324  -15.3958    0.0000 C   0  0  2  0  0  0
    5.6487  -16.0637    0.0000 C   0  0
    5.9852  -16.8165    0.0000 O   0  0
    4.8284  -15.9788    0.0000 N   0  0
    4.3447  -16.6467    0.0000 O   0  0
    8.2613  -15.9773    0.0000 C   0  0
    8.5950  -15.2228    0.0000 C   0  0
    9.4142  -15.1360    0.0000 C   0  0
    9.9002  -15.8033    0.0000 C   0  0
    9.5610  -16.5596    0.0000 C   0  0
    8.7426  -16.6429    0.0000 C   0  0
   10.7186  -15.7195    0.0000 C   0  0
   11.0538  -14.9648    0.0000 C   0  0
   11.8732  -14.8791    0.0000 C   0  0
   12.3583  -15.5471    0.0000 C   0  0
   12.0181  -16.3031    0.0000 C   0  0
   11.1996  -16.3851    0.0000 C   0  0
    6.5379  -13.3031    0.0000 O   0  5
  5  6  1  0
  2 13  1  0
  6  7  1  0
 13 14  2  0
  7  8  1  0
 14 15  1  0
  8  4  1  0
 15 16  2  0
  2  1  2  0
 16 17  1  0
  8  9  1  6
 17 18  2  0
 18 13  1  0
  3  2  2  0
  9 10  2  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
  9 11  1  0
 21 22  2  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
  7  2  1  0
  5 25  1  0
M  CHG  2   5   1  25  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00042>
6.79588001734407

$$$$

          03140815512D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    5.5172   -7.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5172   -8.2229    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2334   -8.6312    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9444   -8.2229    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9444   -7.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2334   -6.9763    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5124   -6.5628    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5088   -5.7398    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7951   -6.9793    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0794   -6.5689    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2334   -9.4588    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.3813   -7.3810    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0818   -6.2482    0.0000 O   0  0  0  0  0  0           0  0  0
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    9.0855   -8.6150    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7983   -8.2076    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7973   -7.3807    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0876   -6.9697    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5142   -8.6176    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5136   -9.4409    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -9.8509    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9302  -10.2585    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6382  -10.6651    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  1  2  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 18 19  1  0     0  0
  6 20  1  0     0  0
  1  6  1  0     0  0
 20 21  1  0     0  0
  7  8  2  0     0  0
 21 22  1  0     0  0
  2  3  1  0     0  0
 21 23  2  0     0  0
  7  9  1  0     0  0
 21 24  2  0     0  0
  3  4  1  0     0  0
 22 25  2  0     0  0
  9 10  1  0     0  0
 25 26  1  0     0  0
  4  5  1  0     0  0
 26 27  2  0     0  0
  3 11  1  0     0  0
 27 28  1  0     0  0
  5  6  1  0     0  0
 28 29  2  0     0  0
 29 22  1  0     0  0
 11 12  2  0     0  0
 27 30  1  0     0  0
 11 13  1  0     0  0
 30 31  1  0     0  0
 13 14  2  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 32 33  3  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00042>
6

$$$$

  SciTegic11161115462D

 33 36  0  0  0  0            999 V2000
    6.8576   -3.1255    0.0000 C   0  0
    6.1414   -3.5370    0.0000 C   0  0
    6.1397   -4.3584    0.0000 C   0  0
    6.8524   -4.7747    0.0000 N   0  0
    7.5687   -4.3632    0.0000 C   0  0
    7.5721   -3.5356    0.0000 C   0  0
    7.5721   -2.7128    0.0000 S   0  0
    7.9844   -1.9983    0.0000 O   0  0
    7.1594   -1.9985    0.0000 O   0  0
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    8.2855   -3.9526    0.0000 C   0  0
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    9.7141   -3.1215    0.0000 C   0  0
    8.9986   -2.7124    0.0000 C   0  0
   10.4321   -4.3635    0.0000 O   0  0
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    5.4286   -3.1258    0.0000 N   0  0
    4.7140   -2.7135    0.0000 O   0  0
   11.1460   -3.9499    0.0000 C   0  0
   11.8578   -4.3617    0.0000 C   0  0
   11.8501   -2.7116    0.0000 C   0  0
   11.1397   -3.1269    0.0000 C   0  0
    6.8495   -5.5997    0.0000 C   0  0
    7.5624   -6.0108    0.0000 C   0  0
   12.5704   -3.1228    0.0000 C   0  0
   12.5741   -3.9449    0.0000 C   0  0
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   13.3509   -2.8654    0.0000 O   0  0
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  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 28  1  0
 11 12  1  0
 27 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
  8  7  2  0
 25 26  1  0
 27 28  2  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
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 29 30  1  0
 30 31  1  0
 31 27  1  0
 13 16  1  0
 26 32  1  0
 10  7  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
9.60205999132796

><pIC50 value against TTDC00042>
8.39794000867204

$$$$

  SciTegic11161115462D

 35 38  0  0  0  0            999 V2000
   -3.4845  -18.8545    0.0000 C   0  0
   -4.2007  -19.2659    0.0000 C   0  0
   -4.2025  -20.0873    0.0000 C   0  0
   -3.4898  -20.5035    0.0000 N   0  0
   -2.7736  -20.0921    0.0000 C   0  0
   -2.7701  -19.2644    0.0000 C   0  0
   -2.7702  -18.4418    0.0000 S   0  0
   -2.3578  -17.7272    0.0000 O   0  0
   -3.1828  -17.7274    0.0000 O   0  0
   -2.0556  -18.8541    0.0000 C   0  0
   -2.0568  -19.6815    0.0000 C   0  0
   -1.3419  -20.0944    0.0000 C   0  0
   -0.6255  -19.6810    0.0000 C   0  0
   -0.6284  -18.8505    0.0000 C   0  0
   -1.3437  -18.4414    0.0000 C   0  0
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   -4.1991  -18.4421    0.0000 C   0  0
   -4.1993  -17.6171    0.0000 O   0  0
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   -5.6281  -18.4425    0.0000 O   0  0
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    1.5152  -20.0906    0.0000 C   0  0
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   -3.4927  -21.3285    0.0000 C   0  0
   -2.7799  -21.7394    0.0000 C   0  0
    2.9410  -18.4372    0.0000 O   0  0
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   -2.7814  -22.5613    0.0000 C   0  0
   -2.0695  -22.9722    0.0000 C   0  0
   -1.3562  -22.5603    0.0000 C   0  0
   -1.3594  -21.7333    0.0000 C   0  0
   -2.0719  -21.3262    0.0000 N   0  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 24 29  1  0
 15 10  1  0
 29 30  1  0
 28 31  2  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 32 33  2  0
  7  1  1  0
 33 34  1  0
  1  2  1  0
 34 35  2  0
 35 28  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00042>
8.50863830616573

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    9.2250   -2.9750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0375   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3000   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0792   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6500   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -2.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9375   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.3542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15 21  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  7  2  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
  8 24  1  6     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  8 30  1  1     0  0
 28 29  2  0     0  0
  2  9  2  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.61978875828839

><pIC50 value against TTDC00042>
6.61978875828839

$$$$

  SciTegic01161211242D

 83 84  0  0  0  0            999 V2000
   -4.7792   -1.3250    0.0000 N   0  0
   -4.0667   -0.9083    0.0000 C   0  0  1  0  0  0
   -4.0713   -0.0833    0.0000 C   0  0
   -3.3499   -1.3169    0.0000 C   0  0
   -3.3591    0.3331    0.0000 C   0  0
   -4.7880    0.3252    0.0000 C   0  0
   -5.4959   -0.9165    0.0000 C   0  0
   -4.7746   -2.1500    0.0000 C   0  0
   -2.6377   -0.9004    0.0000 O   0  0
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   -1.2088   -0.8924    0.0000 C   0  0
   -0.4921   -1.3009    0.0000 O   0  0
   -1.2134   -0.0674    0.0000 O   0  0
   -1.9164   -2.1339    0.0000 C   0  0
   -2.6286   -2.5504    0.0000 C   0  0
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    0.9277    0.3570    0.0000 C   0  0
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   10.9301    0.4127    0.0000 O   0  0
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   10.9439   -2.0623    0.0000 O   0  0
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   15.2306   -2.0384    0.0000 O   0  0
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   18.2627   -1.6354    0.0000 C   0  0
   12.3728   -2.0543    0.0000 C   0  0
 41 42  1  0
  9 11  1  0
 41 43  1  6
 20 22  1  0
 43 44  1  0
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 44 45  1  0
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 42 46  1  0
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  1  2  1  0
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 69 70  2  0
 13 18  1  0
 70 71  1  0
 35 36  1  0
 71 72  2  0
 72 67  1  0
  3  5  1  0
 65 73  2  0
 36 37  1  0
 65 74  1  0
 74 75  1  0
 18 19  1  0
 36 38  2  0
  4 10  2  0
 34 39  2  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 74  1  0
 18 20  1  6
 75 79  1  1
 34 40  1  0
 79 80  2  0
  2  3  1  1
 79 81  1  0
 40 41  1  0
 81 82  1  0
 20 21  1  0
 59 83  1  6
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00042>
5.30102999566398

$$$$

  Mrv0541 04051115152D          

 23 24  0  0  0  0            999 V2000
    0.4543   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  9  2  0  0  0  0
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M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDC00042>
5.18708664335715

$$$$

  Mrv0541 04051115152D          

 32 33  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00042>
5.6252516539899

$$$$

  SciTegic04021211102D

 28 30  0  0  0  0            999 V2000
   10.5007    0.5597    0.0000 O   0  0
   11.3008    0.3440    0.0000 S   0  0
   11.0854    1.1454    0.0000 O   0  0
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   10.5919   -1.7204    0.0000 C   0  0
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 26 27  1  0
 13 14  1  0
 27 28  2  0
 28 23  1  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00042>
7.08092190762393

$$$$

  SciTegic11161111432D

 36 39  0  0  0  0            999 V2000
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 34 36  1  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00042>
5.76955107862173

$$$$

          11280715192D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
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   -0.3333   -1.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
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    8.6292   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
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 10  7  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13  3  1  0     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  1  1  0     0  0
 19 13  1  0     0  0
 20  9  2  0     0  0
 21 12  1  0     0  0
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 23 18  1  0     0  0
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 26 23  2  0     0  0
 27 25  2  0     0  0
 26 27  1  0     0  0
  2  4  2  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.7281583934635

><pIC50 value against TTDC00042>
6.69897000433602

$$$$

          11280715312D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
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   -0.5208    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0625    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7625    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2375    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
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 26 21  1  0     0  0
 27 22  1  0     0  0
 28 26  1  0     0  0
 21 24  1  0     0  0
  4  6  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00042>
7.16749108729376

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    9.2250   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2167   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.4500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 19  2  0     0  0
  8 22  1  6     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
  8 29  1  1     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDC00042>
6.42021640338319

$$$$

          11280715122D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    4.9792   -2.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2542   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -1.4125    0.0000 S   0  0  0  0  0  0           0  0  0
    9.9875   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  5  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
 20 13  2  0     0  0
 21  6  1  0     0  0
 22  1  1  0     0  0
 23 25  1  0     0  0
 24 13  1  0     0  0
 25  9  1  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
 28 31  1  0     0  0
 29  5  1  0     0  0
 30 14  1  0     0  0
 31 23  1  0     0  0
 32 16  1  0     0  0
 33 27  1  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
 36 28  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 34  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 33  2  0     0  0
 43 39  2  0     0  0
 44 41  1  0     0  0
 44 40  2  0     0  0
 16  7  1  0     0  0
 43 42  1  0     0  0
 38 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00042>
7.58502665202918

$$$$

  CDK    9/16/09,9:57

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.2708    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -1.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037    1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    3.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137    3.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297    2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2250    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    1.3857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    2.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -1.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -2.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -2.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816   -2.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828   -4.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -3.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  3  0  0  0  0 
  1  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 18 20  2  0  0  0  0 
  3  4  1  0  0  0  0 
 18 21  2  0  0  0  0 
 19  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  2  0  0  0  0 
 22 24  1  0  0  0  0 
 12  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3 26  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.01772876696043

><pIC50 value against TTDC00042>
5.4672456210075

$$$$

          11280715312D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    2.4417    0.3333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 21  2  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 15  1  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 20 22  1  0     0  0
  4  6  1  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.14026143380285

><pIC50 value against TTDC00042>
5.50751898987112

$$$$

          11280715112D 1   1.00000     0.00000     0

 53 58  0     0  0            999 V2000
    8.1875   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6167   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.4750   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1917   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1875   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
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M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00042>
7.22184874961636

$$$$

  Mrv0541 04051115152D          

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M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00042>
5.65757731917779

$$$$

          11280715122D 1   1.00000     0.00000     0

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M  END

><pIC50 value against TTDC00104>
6.56066730616974

><pIC50 value against TTDC00042>
6.18045606445813

$$$$

          11280715122D 1   1.00000     0.00000     0

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 38 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.60205999132796

><pIC50 value against TTDC00042>
6.25963731050576

$$$$

  SciTegic11161115462D

 33 37  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00042>
7.30627305107635

$$$$

  SciTegic01161211243D

 26 27  0  0  0  0            999 V2000
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   13.3447  -24.1832    0.0000 C   0  0
   12.6340  -23.7652    0.0000 C   0  0
   11.9193  -24.1758    0.0000 C   0  0
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  1  2  2  0
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M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00042>
6.22914798835786

$$$$

  Mrv0541 04051115152D          

 28 30  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
9.65757731917779

><pIC50 value against TTDC00042>
7.85387196432176

$$$$

  CDK    9/16/09,9:57

 38 41  0  0  0  0  0  0  0  0999 V2000
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    4.5735  -23.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0 
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 18 19  2  0  0  0  0 
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 18 17  1  0  0  0  0 
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 17 15  1  0  0  0  0 
 36 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.86966623150499

><pIC50 value against TTDC00042>
5.30102999566398

$$$$

  CDK    5/12/10,14:52

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.0569   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
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 15  8  1  0  0  0  0 
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  1 16  1  0  0  0  0 
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 16 17  1  0  0  0  0 
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 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
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 22 23  1  0  0  0  0 
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 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
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 26 21  1  0  0  0  0 
 13 21  1  0  0  0  0 
 12 13  2  0  0  0  0 
 16 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.13667713987954

><pIC50 value against TTDC00042>
6.06550154875643

$$$$

  SciTegic10191216002D

 31 32  0  0  0  0            999 V2000
   13.3750  -18.6000    0.0000 C   0  0
   13.3750  -19.4250    0.0000 C   0  0
   14.0870  -19.8333    0.0000 C   0  0
   14.7990  -19.4250    0.0000 N   0  0
   14.7990  -18.6000    0.0000 C   0  0
   14.0870  -18.1833    0.0000 C   0  0
   13.3667  -17.7708    0.0000 C   0  0
   13.3637  -16.9458    0.0000 O   0  0
   12.6537  -18.1859    0.0000 N   0  0
   14.7958  -17.7667    0.0000 C   0  0
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   16.2250  -20.2500    0.0000 C   0  0
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  1  2  1  0
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 11 14  2  0
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  6  7  1  0
 27 30  1  0
 12 15  2  0
 27 31  1  0
M  END

><pIC50 value against TTDC00104>
6.15490195998574

><pIC50 value against TTDC00042>
5.24872089601666

$$$$

  SciTegic11081110012D

 28 30  0  0  0  0            999 V2000
   11.5017  -15.1596    0.0000 S   0  0
   11.4962  -15.9849    0.0000 O   0  0
   12.2136  -15.5769    0.0000 O   0  0
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   12.7291  -15.8801    0.0000 C   0  0
   13.5547  -15.8897    0.0000 O   0  0
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   13.5640  -14.4565    0.0000 C   0  0
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    9.0280  -15.1467    0.0000 C   0  0
    9.4346  -15.8600    0.0000 C   0  0
   10.2596  -15.8669    0.0000 C   0  0
   10.6764  -15.1542    0.0000 N   0  0
   10.2640  -14.4345    0.0000 C   0  0
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   13.1615  -13.7410    0.0000 N   0  0
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 13 14  1  0
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 16  4  1  0
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 27 28  2  0
 28 23  1  0
M  END

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDC00042>
5.92081875395237

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
5.01772876696043

><pIC50 value against TTDC00042>
5.16749108729376

$$$$

          03140815512D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    4.5261   -7.2814    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5261   -8.1064    0.0000 C   0  0  0  0  0  0           0  0  0
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 13 15  1  0     0  0
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M  END

><pIC50 value against TTDC00104>
6.28988263488818

><pIC50 value against TTDC00042>
5.31060233717872

$$$$

  CDK    9/16/09,9:54

 53 57  0  0  0  0  0  0  0  0999 V2000
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 35 36  2  0  0  0  0 
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 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
 32 35  1  0  0  0  0 
  7 10  1  0  0  0  0 
 38 41  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
 20 21  2  0  0  0  0 
 43 44  1  0  0  0  0 
 21 16  1  0  0  0  0 
 44 45  1  0  0  0  0 
 10 11  1  0  0  0  0 
 45 46  1  0  0  0  0 
 12 22  1  0  0  0  0 
 46 47  1  0  0  0  0 
  3  6  2  0  0  0  0 
 24 48  1  0  0  0  0 
 12 23  2  0  0  0  0 
 48 49  2  0  0  0  0 
 11 12  1  0  0  0  0 
 49 50  1  0  0  0  0 
  1  2  1  0  0  0  0 
 50 51  2  0  0  0  0 
 22 25  1  0  0  0  0 
 51 52  1  0  0  0  0 
 11 13  1  6  0  0  0 
 52 53  2  0  0  0  0 
 53 48  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.89517159634634

><pIC50 value against TTDC00042>
5.42204887227025

$$$$

  CDK    9/16/09,9:57

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.5264  -19.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276  -19.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128  -20.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963  -19.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992  -19.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146  -18.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863  -18.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703  -19.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705  -19.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553  -20.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414  -19.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472  -19.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630  -18.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249  -20.2669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875  -20.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867  -21.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207  -22.2173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043  -22.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138  -19.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342  -20.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
 17 16  1  0  0  0  0 
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 14 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 14 20  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.85698519974591

><pIC50 value against TTDC00042>
6.95860731484177

$$$$

          11280715532D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
   -5.3594   -4.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3594   -5.2357    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6454   -5.6480    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9267   -5.2357    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9267   -4.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6454   -3.9898    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.3640   -3.5776    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9353   -3.5707    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9432   -2.7462    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.9486   -1.9193    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7676   -2.7528    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1187   -2.7420    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3662   -2.7530    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.0769   -3.9918    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.7942   -3.5815    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2328   -1.5031    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2379   -0.6769    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9572   -0.2673    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6730   -0.6899    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6644   -1.5146    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9637    0.5572    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2529    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2594    1.7996    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2660    2.6247    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2727    3.4493    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6465   -6.4725    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3612   -6.8838    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9330   -6.8858    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3623   -7.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0769   -8.1196    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0781   -8.9441    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.7936   -9.3554    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3646   -9.3574    0.0000 C   0  0  0  0  0  0           0  0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.51999305704285

><pIC50 value against TTDC00042>
5.56224943717961

$$$$

  SciTegic01161211243D

 26 27  0  0  0  0            999 V2000
   11.3505   -1.6863    0.0000 C   0  0
   11.3466   -0.8613    0.0000 S   0  0
   11.3390   -0.0321    0.0000 N   0  0
   12.1716   -0.8556    0.0000 O   0  0
   10.5217   -0.8713    0.0000 O   0  0
   12.0497    0.3870    0.0000 C   0  0
   12.7679   -0.0190    0.0000 C   0  0
   13.4786    0.4001    0.0000 N   0  0
   12.7755   -0.8439    0.0000 O   0  0
   14.1968   -0.0058    0.0000 O   0  0
   10.6208    0.3739    0.0000 O   0  0
   10.6132    1.1988    0.0000 C   0  0
    9.8950    1.6048    0.0000 C   0  0
   11.3239    1.6179    0.0000 C   0  0
   10.6898   -2.1763    0.0000 C   0  0
   10.9483   -2.9598    0.0000 C   0  0
   11.7734   -2.9559    0.0000 C   0  0
   12.0245   -2.1702    0.0000 S   0  0
   12.2614   -3.6210    0.0000 C   0  0
   11.9256   -4.3755    0.0000 C   0  0
   12.4129   -5.0403    0.0000 C   0  0
   13.2339   -4.9505    0.0000 C   0  0
   13.5652   -4.1902    0.0000 C   0  0
   13.0758   -3.5286    0.0000 C   0  0
   13.7229   -5.6149    0.0000 C   0  0
   13.3919   -6.3706    0.0000 C   0  0
  6  7  1  0
 12 14  1  0
  1 15  2  0
  2  4  2  0
  7  8  1  0
  7  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  1  1  0
  2  5  2  0
 17 19  1  0
  8 10  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
  3 11  1  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
 22 25  1  0
 12 13  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00104>
7.2518119729938

><pIC50 value against TTDC00042>
5.61978875828839

$$$$

  SciTegic01161211243D

 25 26  0  0  0  0            999 V2000
    4.5535   -1.1363    0.0000 C   0  0
    4.5496   -0.3113    0.0000 S   0  0
    4.5420    0.5179    0.0000 N   0  0
    5.3746   -0.3056    0.0000 O   0  0
    3.7246   -0.3213    0.0000 O   0  0
    5.2526    0.9370    0.0000 C   0  0
    5.9709    0.5310    0.0000 C   0  0
    6.6815    0.9500    0.0000 N   0  0
    5.9784   -0.2939    0.0000 O   0  0
    7.3996    0.5442    0.0000 O   0  0
    3.8237    0.9239    0.0000 O   0  0
    3.8162    1.7487    0.0000 C   0  0
    3.0980    2.1547    0.0000 C   0  0
    4.5268    2.1678    0.0000 C   0  0
    3.8927   -1.6263    0.0000 C   0  0
    4.1513   -2.4098    0.0000 C   0  0
    4.9763   -2.4059    0.0000 C   0  0
    5.2274   -1.6202    0.0000 S   0  0
    5.4643   -3.0710    0.0000 C   0  0
    5.1285   -3.8255    0.0000 C   0  0
    5.6159   -4.4902    0.0000 C   0  0
    6.4368   -4.4004    0.0000 C   0  0
    6.7681   -3.6401    0.0000 C   0  0
    6.2788   -2.9786    0.0000 C   0  0
    6.9259   -5.0648    0.0000 F   0  0
 12 13  1  0
  6  7  1  0
 12 14  1  0
  1 15  2  0
  2  4  2  0
  7  8  1  0
  7  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  1  1  0
  2  5  2  0
 17 19  1  0
  8 10  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
  3 11  1  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
 22 25  1  0
M  END

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDC00042>
5.18708664335715

$$$$

  CDK    9/16/09,9:54

 26 27  0  0  0  0  0  0  0  0999 V2000
   11.6958   -9.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4103   -9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4103   -8.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8392   -9.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2682   -9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9827   -9.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2682   -8.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9814   -9.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8392   -8.7583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642   -8.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0143   -8.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5508   -7.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452   -6.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8237   -6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062   -6.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1153   -7.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8167   -5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -5.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2439   -5.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9543   -5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9478   -4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2248   -3.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5173   -4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDC00042>
7.85387196432176

$$$$

  SciTegic06011109532D

 39 41  0  0  0  0            999 V2000
    8.7974   -6.1664    0.0000 C   0  0
    9.2060   -6.8866    0.0000 C   0  0
   10.0274   -6.8900    0.0000 C   0  0
   10.4450   -6.1781    0.0000 N   0  0
   10.0350   -5.4611    0.0000 C   0  0
    9.2073   -5.4560    0.0000 C   0  0
   11.2700   -6.1827    0.0000 S   0  0
   11.6785   -6.8994    0.0000 C   0  0
   11.0521   -5.3821    0.0000 O   0  0
   11.9783   -5.7634    0.0000 O   0  0
   12.5036   -6.9039    0.0000 C   0  0  1  0  0  0
   12.0919   -7.6232    0.0000 N   0  0
   12.9200   -6.1917    0.0000 C   0  0
   13.7451   -6.1963    0.0000 C   0  0  1  0  0  0
   14.1614   -5.4841    0.0000 C   0  0
   14.1536   -6.9131    0.0000 C   0  0
   14.9867   -5.4914    0.0000 N   0  0
   15.4030   -4.7800    0.0000 C   0  0
   14.9944   -4.0623    0.0000 C   0  0
   14.1651   -4.0603    0.0000 C   0  0
   13.7524   -4.7723    0.0000 N   0  0
   15.4099   -3.3495    0.0000 F   0  0
   13.2119   -7.3162    0.0000 C   0  0
   12.5071   -8.3362    0.0000 C   0  0
   11.2669   -7.6263    0.0000 O   0  0
   13.3320   -8.3331    0.0000 O   0  0
    7.9724   -6.1635    0.0000 C   0  0
    7.5625   -5.4476    0.0000 C   0  0
    6.7375   -5.4446    0.0000 C   0  0
    6.3305   -4.7259    0.0000 C   0  0
    5.5063   -4.7225    0.0000 C   0  0
    5.0904   -5.4361    0.0000 C   0  0
    5.5047   -6.1544    0.0000 C   0  0
    6.3276   -6.1542    0.0000 C   0  0
    4.2654   -5.4342    0.0000 F   0  0
    6.7475   -4.0140    0.0000 C   0  0
    7.5725   -4.0191    0.0000 F   0  0
    6.3395   -3.2969    0.0000 F   0  0
    7.1527   -3.2962    0.0000 F   0  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 32 35  1  0
  1  6  1  0
 30 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
5.72124639904717

><pIC50 value against TTDC00042>
5.44369749923271

$$$$

          11280714472D 1   1.00000     0.00000     0

 22 21  0     1  0            999 V2000
    0.2750    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3167    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    0.1583    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8083    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.7500    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2833   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3208   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8375    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6083    1.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3125   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  3  7  1  6     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
  5 11  1  1     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.13076828026902

><pIC50 value against TTDC00042>
8.72124639904717

$$$$

  SciTegic08241115302D

 33 36  0  0  0  0            999 V2000
   -3.3250   -0.2667    0.0000 N   0  0
   -2.6105    0.1458    0.0000 C   0  0
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   -0.4671   -0.2667    0.0000 C   0  0
    0.2474    0.1458    0.0000 N   0  0
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   -1.8961   -1.0917    0.0000 O   0  0
   -1.1816    0.9708    0.0000 O   0  0
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    2.3846    1.3793    0.0000 C   0  0
    1.6736    0.9651    0.0000 C   0  0
    3.8179    1.3839    0.0000 N   0  0
    4.5720    1.0494    0.0000 N   0  0
    5.1233    1.6632    0.0000 C   0  0
    4.7098    2.3772    0.0000 C   0  0
    3.9031    2.2045    0.0000 C   0  0
   -3.1974    2.7856    0.0000 Cl  0  0
 16 17  2  0
 17 12  1  0
  4  5  1  0
  2 18  2  0
  2  3  1  0
  3 19  1  1
  8  9  1  0
  4 20  1  1
  9 10  1  0
  6 21  1  0
 10 11  1  0
 21 22  1  0
 11  1  1  0
 22 23  2  0
  5  6  1  0
 23 24  1  0
  8 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
 27 22  1  0
 28 29  1  0
  5  7  2  0
 13 14  1  0
  1  8  1  0
 14 15  2  0
  3  4  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 25 28  1  0
 15 16  1  0
 14 33  1  0
M  END

><pIC50 value against TTDC00104>
5.72124639904717

><pIC50 value against TTDC00042>
6.92081875395237

$$$$

          11280715532D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    0.4032   -4.6277    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4032   -5.4570    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8363   -5.4570    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8363   -4.6277    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1175   -4.2108    0.0000 C   0  0  3  0  0  0           0  0  0
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    1.8277   -3.7916    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8198   -2.9669    0.0000 S   0  0  3  0  0  0           0  0  0
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    0.9951   -2.9735    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.3963   -2.9737    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3145   -4.2128    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0298   -3.8024    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.5253   -0.8970    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.0983   -1.7349    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7992    0.3374    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5103    0.7553    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5038    1.5801    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4971    2.4055    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4905    3.2302    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1163   -6.6941    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4015   -7.1055    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8299   -7.1075    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3161   -7.5097    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8096   -7.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0075   -6.3893    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0260   -7.0898    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6343   -7.8272    0.0000 O   0  0  0  0  0  0           0  0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 27 30  1  0     0  0
 14 15  1  0     0  0
 27 31  1  0     0  0
  1  2  1  0     0  0
 29 32  1  0     0  0
 10 16  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.26760624017703

><pIC50 value against TTDC00042>
6.05109823902979

$$$$

  SciTegic10191216002D

 34 36  0  0  0  0            999 V2000
    6.0167  -11.5250    0.0000 C   0  0
    6.0167  -12.3500    0.0000 C   0  0
    6.7287  -12.7583    0.0000 C   0  0
    7.4407  -12.3500    0.0000 N   0  0
    7.4407  -11.5250    0.0000 C   0  0
    6.7287  -11.1083    0.0000 C   0  0
    6.0083  -10.6958    0.0000 C   0  0
    6.0054   -9.8708    0.0000 O   0  0
    5.2953  -11.1109    0.0000 N   0  0
    7.4375  -10.6917    0.0000 C   0  0
    8.2625  -10.6917    0.0000 S   0  0
    9.0875  -10.6917    0.0000 C   0  0
    8.2625   -9.8667    0.0000 O   0  0
    8.2625  -11.5167    0.0000 O   0  0
    9.4981  -11.4085    0.0000 C   0  0
   10.3224  -11.4088    0.0000 C   0  0
   10.7357  -10.6938    0.0000 C   0  0
   10.3188   -9.9770    0.0000 C   0  0
    9.4959   -9.9801    0.0000 C   0  0
   11.5607  -10.6927    0.0000 O   0  0
   11.9741  -11.4066    0.0000 C   0  0
   11.5626  -12.1216    0.0000 C   0  0
   11.1458  -12.8333    0.0000 C   0  0
   10.7289  -13.5453    0.0000 C   0  0
    4.5794  -10.7009    0.0000 O   0  0
    8.1546  -12.7635    0.0000 C   0  0
    8.1534  -13.5885    0.0000 C   0  0
    8.8696  -12.3521    0.0000 O   0  0
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    8.1501  -15.2369    0.0000 C   0  0
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    9.5792  -13.5842    0.0000 C   0  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
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  4  5  1  0
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  5  6  1  0
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 11 14  2  0
 27 29  2  0
  6  7  1  0
 29 30  1  0
 12 15  2  0
 30 31  2  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 33 27  1  0
  7  8  2  0
 33 34  1  0
M  END

><pIC50 value against TTDC00104>
6.07572071393812

><pIC50 value against TTDC00042>
5.73048705578208

$$$$

  SciTegic06011109532D

 35 37  0  0  0  0            999 V2000
   -0.3595   -1.3954    0.0000 C   0  0
    0.0490   -2.1156    0.0000 C   0  0
    0.8705   -2.1189    0.0000 C   0  0
    1.2881   -1.4070    0.0000 N   0  0
    0.8780   -0.6899    0.0000 C   0  0
    0.0504   -0.6849    0.0000 C   0  0
    2.1130   -1.4115    0.0000 S   0  0
    2.5217   -2.1283    0.0000 C   0  0
    1.8952   -0.6110    0.0000 O   0  0
    2.8214   -0.9924    0.0000 O   0  0
    3.3466   -2.1328    0.0000 C   0  0  1  0  0  0
    2.9349   -2.8521    0.0000 N   0  0
    3.7631   -1.4207    0.0000 C   0  0
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    5.0046   -0.7130    0.0000 C   0  0
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    6.2529    1.4216    0.0000 F   0  0
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    2.1100   -2.8552    0.0000 O   0  0
    4.1752   -3.5619    0.0000 O   0  0
   -1.1846   -1.3924    0.0000 C   0  0
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   -2.4195   -0.6734    0.0000 C   0  0
   -2.9003    0.0009    0.0000 C   0  0
   -3.6859   -0.2511    0.0000 N   0  0
   -3.6889   -1.0762    0.0000 S   0  0
   -2.9052   -1.3339    0.0000 C   0  0
   -2.6405    0.7840    0.0000 C   0  0
   -2.6538   -2.1197    0.0000 C   0  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
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  3  4  1  0
 19 22  1  0
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 11 23  1  0
  4  5  1  0
 12 24  1  0
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  1  2  1  0
 27 28  1  0
 13 14  1  0
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 29 30  1  0
  4  7  1  0
 14 15  1  0
 14 16  1  1
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 29  2  0
  7  8  1  0
 30 34  1  0
 15 17  2  0
 33 35  1  0
M  END

><pIC50 value against TTDC00104>
5.61978875828839

><pIC50 value against TTDC00042>
5.58502665202918

$$$$

  SciTegic01161211252D

 29 31  0  0  0  0            999 V2000
    4.3340   -4.5242    0.0000 C   0  0
    3.6124   -4.9300    0.0000 C   0  0
    3.6097   -5.7532    0.0000 C   0  0
    4.3165   -6.1716    0.0000 N   0  0
    5.0328   -5.7659    0.0000 C   0  0
    5.0382   -4.9353    0.0000 C   0  0
    5.7604   -4.5241    0.0000 C   0  0
    5.7588   -5.3540    0.0000 C   0  0
    6.4735   -5.7685    0.0000 C   0  0
    7.1905   -5.3532    0.0000 C   0  0
    7.1903   -4.5229    0.0000 C   0  0
    6.4708   -4.1095    0.0000 C   0  0
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    5.0462   -4.1101    0.0000 S   0  0
    3.6201   -4.1107    0.0000 C   0  0
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    4.4615   -3.5264    0.0000 O   0  0
    5.6287   -3.5264    0.0000 O   0  0
    4.3165   -6.9978    0.0000 C   0  0
    8.6176   -5.3611    0.0000 C   0  0
    9.3254   -5.7793    0.0000 C   0  0
   10.0359   -5.3742    0.0000 C   0  0
   10.0435   -4.5529    0.0000 C   0  0
    9.3274   -4.1391    0.0000 C   0  0
    8.6213   -4.5478    0.0000 C   0  0
    5.0303   -7.4067    0.0000 C   0  0
    5.7437   -7.8219    0.0000 C   0  0
    2.9066   -4.5249    0.0000 N   0  0
    2.1928   -4.1113    0.0000 O   0  0
  1  2  1  0
  1 15  1  0
  7  8  2  0
  1  6  1  0
 15 16  2  0
  8  9  1  0
  2  3  1  0
 14 17  2  0
  9 10  2  0
 14 18  2  0
  3  4  1  0
  4 19  1  0
 10 11  1  0
 13 20  1  0
  4  5  1  0
 20 21  2  0
 11 12  2  0
 21 22  1  0
 12  7  1  0
 22 23  2  0
  5  6  1  0
 23 24  1  0
 10 13  1  0
 24 25  2  0
 25 20  1  0
 19 26  1  0
  7 14  1  0
 26 27  3  0
 14  1  1  0
 15 28  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00104>
9.48148606012211

><pIC50 value against TTDC00042>
8.09691001300806

$$$$

  CDK    9/16/09,9:54

 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.0397  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397  -10.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108  -11.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327  -11.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818  -10.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108  -10.2750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896  -11.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035  -11.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040  -10.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -9.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734  -10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -9.8652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -9.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341  -10.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -9.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542  -11.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858  -10.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357  -10.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -9.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -8.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -7.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -8.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -6.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -6.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -5.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -5.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -5.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -6.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686  -11.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  2  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  1  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
 28 31  1  0  0  0  0 
 15 18  1  0  0  0  0 
 22 37  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.79048498545737

><pIC50 value against TTDC00042>
6.58502665202918

$$$$

  CDK    5/12/10,14:52

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0908   -7.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -7.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -8.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -7.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -7.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8027   -6.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -5.8544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136   -5.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -5.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963   -6.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   -5.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9400   -5.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9380   -4.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171   -4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -4.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -6.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760   -5.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -7.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -6.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6494   -4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3660   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3538   -2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445   -3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00042>
5.08092190762393

$$$$

          03140815512D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    5.5893   -8.0857    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5893   -8.9129    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3050   -9.3212    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0158   -8.9129    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0158   -8.0857    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3050   -7.6669    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5844   -7.2535    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5808   -6.4262    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8674   -7.6699    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1520   -7.2595    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3050  -10.1484    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5914  -10.5621    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0188  -10.5621    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0188  -11.3843    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7370  -11.8028    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7370  -10.1484    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4507  -10.5621    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0191   -7.2476    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7406   -7.6541    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4586   -8.0656    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1502   -6.9396    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3415   -8.3720    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4586   -8.8904    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1710   -9.2972    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8826   -8.8850    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8767   -8.0567    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1636   -7.6495    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5975   -9.2913    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6017  -10.1159    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3212  -10.5267    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0276  -10.9309    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7313  -11.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
  6 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
  1  6  1  0     0  0
 19 20  1  0     0  0
  7  8  2  0     0  0
 19 21  2  0     0  0
  2  3  1  0     0  0
 19 22  2  0     0  0
  7  9  1  0     0  0
 20 23  2  0     0  0
  3  4  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
  4  5  1  0     0  0
 25 26  1  0     0  0
  3 11  1  0     0  0
 26 27  2  0     0  0
 27 20  1  0     0  0
  5  6  1  0     0  0
 25 28  1  0     0  0
 11 12  2  0     0  0
 28 29  1  0     0  0
 11 13  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  3  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.66554624884907

><pIC50 value against TTDC00042>
5.4414114168918

$$$$

  SciTegic10191216002D

 35 37  0  0  0  0            999 V2000
   -3.8625  -25.6500    0.0000 C   0  0
   -3.8625  -26.4750    0.0000 C   0  0
   -3.1505  -26.8833    0.0000 C   0  0
   -2.4385  -26.4750    0.0000 N   0  0
   -2.4385  -25.6500    0.0000 C   0  0
   -3.1505  -25.2333    0.0000 C   0  0
   -3.8708  -24.8208    0.0000 C   0  0
   -3.8738  -23.9958    0.0000 O   0  0
   -4.5838  -25.2359    0.0000 N   0  0
   -2.4417  -24.8167    0.0000 C   0  0
   -1.6167  -24.8167    0.0000 S   0  0
   -0.7917  -24.8167    0.0000 C   0  0
   -1.6167  -23.9917    0.0000 O   0  0
   -1.6167  -25.6417    0.0000 O   0  0
   -0.3810  -25.5335    0.0000 C   0  0
    0.4432  -25.5338    0.0000 C   0  0
    0.8565  -24.8188    0.0000 C   0  0
    0.4396  -24.1020    0.0000 C   0  0
   -0.3833  -24.1051    0.0000 C   0  0
    1.6815  -24.8177    0.0000 O   0  0
    2.0950  -25.5316    0.0000 C   0  0
    1.6834  -26.2466    0.0000 C   0  0
    1.2667  -26.9583    0.0000 C   0  0
    0.8498  -27.6703    0.0000 C   0  0
   -5.2998  -24.8259    0.0000 O   0  0
   -1.7246  -26.8885    0.0000 S   0  0
   -1.0125  -27.3000    0.0000 C   0  0
   -2.1377  -27.6026    0.0000 O   0  0
   -1.3092  -26.1757    0.0000 O   0  0
   -1.0128  -28.1250    0.0000 C   0  0
   -1.7296  -28.5356    0.0000 C   0  0
   -1.7302  -29.3599    0.0000 C   0  0
   -1.0154  -29.7734    0.0000 C   0  0
   -0.2984  -29.3568    0.0000 C   0  0
   -0.3013  -28.5339    0.0000 C   0  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 26 29  2  0
  6  7  1  0
 27 30  1  0
 12 15  2  0
 30 31  2  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
  7  8  2  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDC00104>
6.58502665202918

><pIC50 value against TTDC00042>
5.90308998699194

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -4.5682   -1.6861    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5682   -2.5154    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8538   -2.9278    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1351   -2.5154    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1351   -1.6861    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8538   -1.2692    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5727   -0.8568    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1436   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1515   -0.0253    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.1569    0.8019    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9762   -0.0319    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3267   -0.0211    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5750   -0.0321    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2858   -1.2712    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.0012   -0.8608    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4410    1.2182    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4459    2.0446    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1656    2.4543    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8815    2.0316    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8730    1.2066    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1720    3.2789    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4610    3.6969    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4675    4.5230    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4742    5.3470    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4809    6.1718    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8550   -3.7525    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5698   -4.1639    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2789   -3.7470    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9932   -4.1577    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9948   -4.9833    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2761   -5.3965    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5647   -4.9835    0.0000 C   0  0  0  0  0  0           0  0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
  7 14  1  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.11350927482752

><pIC50 value against TTDC00042>
6.10568393731556

$$$$

          11290715552D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    1.1346   -7.0607    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8456   -6.6422    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8386   -5.8172    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5496   -5.3988    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1207   -5.4107    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5635   -7.0487    0.0000 P   0  0  3  0  0  0           0  0  0
    3.1458   -7.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0624   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0675   -7.7080    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -6.6542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3000   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0076   -7.3706    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8274   -5.9387    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2983   -5.4095    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0141   -4.9971    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7307   -5.4115    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7269   -6.2427    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0105   -6.6514    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4463   -5.0009    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4461   -4.1717    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1608   -3.7611    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8752   -4.1756    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8703   -5.0048    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1550   -5.4116    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5913   -3.7659    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5946   -2.9409    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8818   -2.5256    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
 10 13  2  0     0  0
 25 26  1  0     0  0
  6  7  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.4089353929735

><pIC50 value against TTDC00042>
7.95860731484177

$$$$

          11280715122D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    4.9792   -2.7000    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2667   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  2  0     0  0
 19  7  2  0     0  0
 20  5  1  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29  6  1  0     0  0
 30 14  1  0     0  0
 31 16  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 30  2  0     0  0
 37 36  1  0     0  0
 38 33  2  0     0  0
 39 34  1  0     0  0
 40 35  2  0     0  0
 41 32  1  0     0  0
 42 38  1  0     0  0
 43 40  1  0     0  0
 43 39  2  0     0  0
 16  8  1  0     0  0
 42 41  2  0     0  0
 37 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00042>
6.56863623584101

$$$$

          11280715122D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    8.1250   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6125   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6167   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.5375    0.0000 C   0  0  1  0  0  0           0  0  0
   11.7292   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6375   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -2.5375    0.0000 C   0  0  2  0  0  0           0  0  0
   10.1417   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1500   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0917   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1250   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1500   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6375   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8042   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7667   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -3.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1375   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7625   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3042   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5 15  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 27  1  0     0  0
 13 32  1  0     0  0
 14  1  2  0     0  0
 15 11  1  0     0  0
  3 16  1  6     0  0
 17  4  2  0     0  0
 18  5  2  0     0  0
 19  8  2  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 30  1  0     0  0
 23 21  1  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
  6 26  1  1     0  0
 27 36  1  0     0  0
 28 16  1  0     0  0
 10 29  1  1     0  0
 30 25  1  0     0  0
 31 24  1  0     0  0
 32 33  1  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 35 28  1  0     0  0
 36 37  1  0     0  0
 37 29  1  0     0  0
  4 12  1  0     0  0
 31 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00042>
6.85387196432176

$$$$

          11280715462D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    2.5292   -0.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7042   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5417   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.5792    0.0000 C   0  0  2  0  0  0           0  0  0
   10.0167   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7167   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5167    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5167   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5917   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2375    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2375   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9500    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6667    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12 26  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  8  1  0     0  0
 16 24  2  0     0  0
 17  6  2  0     0  0
 18 16  1  0     0  0
 19  9  2  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22 11  2  0     0  0
  4 23  1  1     0  0
 24 22  1  0     0  0
 25 21  2  0     0  0
 26 31  1  0     0  0
 27 18  2  0     0  0
 28 18  1  0     0  0
 29 15  2  0     0  0
 30  9  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 20  2  0     0  0
 34 29  1  0     0  0
 35 23  1  0     0  0
 36 23  1  0     0  0
 37 34  1  0     0  0
 16 25  1  0     0  0
 32 26  2  0     0  0
  8 10  2  0     0  0
 29 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDC00042>
8.82390874094432

$$$$

  SciTegic01161211262D

 24 24  0  0  0  0            999 V2000
   18.8069   -8.2958    0.0000 C   0  0
   18.8057   -9.1232    0.0000 C   0  0
   19.5206   -9.5360    0.0000 C   0  0
   20.2370   -9.1227    0.0000 C   0  0
   20.2341   -8.2922    0.0000 C   0  0
   19.5188   -7.8830    0.0000 C   0  0
   19.5163   -7.0580    0.0000 S   0  0
   19.9082   -6.3303    0.0000 N   0  0
   20.7329   -6.3072    0.0000 C   0  0  1  0  0  0
   21.1652   -7.0099    0.0000 C   0  0
   20.7727   -7.7356    0.0000 O   0  0
   21.9898   -6.9869    0.0000 N   0  0
   22.4221   -7.6896    0.0000 O   0  0
   19.4760   -5.6276    0.0000 C   0  0
   18.7958   -7.4625    0.0000 O   0  0
   18.7958   -6.6417    0.0000 O   0  0
   18.6513   -5.6506    0.0000 C   0  0
   18.2190   -4.9479    0.0000 C   0  0
   18.2589   -6.3763    0.0000 C   0  0
   21.1253   -5.5816    0.0000 C   0  0
   21.9500   -5.5586    0.0000 C   0  0
   20.6931   -4.8789    0.0000 C   0  0
   19.5204  -10.3610    0.0000 O   0  0
   18.8058  -10.7734    0.0000 C   0  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  7 16  2  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  9 20  1  6
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
 10 11  2  0
  3 23  1  0
  5  6  2  0
 23 24  1  0
M  END

><pIC50 value against TTDC00104>
7.53760200210104

><pIC50 value against TTDC00042>
7.79588001734407

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    8.1167   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2500   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1125   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -2.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4167   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.9000    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9 15  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
  4 17  1  1     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  4 31  1  6     0  0
 29 30  2  0     0  0
  9  6  2  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.07058107428571

><pIC50 value against TTDC00042>
6.48148606012211

$$$$

          11280715212D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    2.6792   -1.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9125   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9417   -2.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9792   -0.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5042   -0.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0250   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4667   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4542   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    1.0458    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
  7 14  1  1     0  0
 15  8  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
  4  5  1  0     0  0
 29 30  1  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.81247927916354

><pIC50 value against TTDC00042>
7.63827216398241

$$$$

  CDK    9/16/09,9:57

 51 55  0  0  0  0  0  0  0  0999 V2000
   -3.3125   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -0.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.7625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381    0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -2.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -2.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -2.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -3.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    1.7127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    1.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    2.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    3.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    3.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903    3.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 26  1  1  0  0  0 
  3 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  1  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
  5 14  1  6  0  0  0 
 28 29  2  0  0  0  0 
  3  4  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  1  0  0  0  0 
  8  9  1  0  0  0  0 
 25 36  1  0  0  0  0 
 17 18  2  0  0  0  0 
 25 37  2  0  0  0  0 
  4  5  1  0  0  0  0 
 36 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  9 10  2  0  0  0  0 
 39 40  1  0  0  0  0 
 19 20  2  0  0  0  0 
 39 41  2  0  0  0  0 
 20 15  1  0  0  0  0 
 38 42  1  6  0  0  0 
  2  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 47  1  0  0  0  0 
  6 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 46 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 43  2  0  0  0  0 
  6 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 46 47  2  0  0  0  0 
  6 23  2  0  0  0  0 
 47 48  1  0  0  0  0 
 11 12  2  0  0  0  0 
 48 49  2  0  0  0  0 
 21 24  1  0  0  0  0 
 49 50  1  0  0  0  0 
 12  7  1  0  0  0  0 
 50 51  2  0  0  0  0 
 51 46  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00042>
6.79588001734407

$$$$

          11280714482D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.5917   -4.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -4.8250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6292   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -4.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5125   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -5.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -5.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
  3 10  1  6     0  0
 11  6  2  0     0  0
  5 12  1  1     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 24 27  2  0     0  0
 26 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.33441900898205

><pIC50 value against TTDC00042>
6.97881070093006

$$$$

  CDK    9/16/09,9:54

 43 44  0  0  0  0  0  0  0  0999 V2000
    8.8139  -14.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314  -13.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964  -13.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789  -14.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615  -13.5914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964  -12.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -14.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314  -12.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -12.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -11.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663  -12.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -14.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663  -13.5914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6837  -14.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013  -13.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6837  -14.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013  -15.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7169  -15.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3025  -16.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4966  -16.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9444  -16.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1968  -17.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0066  -17.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1187  -14.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013  -12.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3703  -14.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436  -14.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833  -14.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101  -14.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
 30 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 20  1  0  0  0  0 
 34 35  1  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 19 18  1  0  0  0  0 
 36 37  1  0  0  0  0 
 18 27  1  0  0  0  0 
 37 38  1  0  0  0  0 
 27 17  2  0  0  0  0 
 38 39  1  0  0  0  0 
  4  5  1  0  0  0  0 
 39 40  1  0  0  0  0 
  9 10  1  0  0  0  0 
 40 41  1  0  0  0  0 
 19 20  2  0  0  0  0 
 41 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.85387196432176

><pIC50 value against TTDC00042>
5.01322826573375

$$$$

  SciTegic11161111432D

 41 44  0  0  0  0            999 V2000
   -1.8793   -5.6961    0.0000 O   0  0
   -1.0543   -5.7003    0.0000 S   0  0
   -1.4632   -4.9837    0.0000 O   0  0
   -1.0435   -6.5252    0.0000 C   0  0
   -1.7014   -7.0198    0.0000 C   0  0
   -1.4378   -7.8008    0.0000 C   0  0
   -0.6150   -7.7918    0.0000 C   0  0
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    0.3720   -9.1136    0.0000 C   0  0
    0.7896   -9.8272    0.0000 C   0  0
    0.3845  -10.5438    0.0000 C   0  0
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    1.6270  -11.2488    0.0000 C   0  0
    2.0360  -10.5302    0.0000 C   0  0
    1.6146   -9.8184    0.0000 C   0  0
    2.0466  -11.9567    0.0000 C   0  0
   -0.3424   -5.2823    0.0000 N   0  0
    1.6423  -12.6760    0.0000 C   0  0
    2.0630  -13.3856    0.0000 C   0  0
    1.6587  -14.1049    0.0000 C   0  0
   -0.3485   -4.4573    0.0000 C   0  0  1  0  0  0
    0.3629   -4.0395    0.0000 C   0  0
    0.3568   -3.2145    0.0000 O   0  0
    1.0805   -4.4468    0.0000 N   0  0
    1.0866   -5.2717    0.0000 O   0  0
   -1.0661   -4.0500    0.0000 C   0  0
   -1.0722   -3.2250    0.0000 C   0  0
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   -0.3681   -1.9857    0.0000 C   0  0
   -1.0863   -1.5777    0.0000 C   0  0
   -1.8000   -1.9999    0.0000 C   0  0
   -1.7908   -2.8229    0.0000 C   0  0
   -1.0935   -0.7526    0.0000 O   0  0
   -0.3826   -0.3339    0.0000 C   0  0
   -0.3898    0.4910    0.0000 C   0  0
    0.3274    0.9082    0.0000 C   0  0
    0.3206    1.7262    0.0000 C   0  0
   -0.3980    2.1358    0.0000 C   0  0
   -1.1113    1.7089    0.0000 C   0  0
   -1.1009    0.8935    0.0000 C   0  0
 25 26  1  0
 11 16  2  0
 22 27  1  6
 14 17  1  0
 10 11  1  0
  7  9  1  0
  2 18  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  4  8  1  0
  2  4  1  0
  9 10  3  0
 17 19  1  0
 27 28  1  0
  2  1  2  0
 28 29  2  0
 19 20  1  0
 29 30  1  0
  3  2  2  0
 30 31  2  0
 20 21  1  0
 31 32  1  0
 11 12  1  0
 32 33  2  0
 33 28  1  0
 18 22  1  0
 31 34  1  0
 12 13  2  0
 34 35  1  0
 22 23  1  0
 35 36  1  0
 13 14  1  0
 36 37  2  0
 23 24  2  0
 37 38  1  0
 14 15  2  0
 38 39  2  0
 23 25  1  0
 39 40  1  0
 15 16  1  0
 40 41  2  0
 41 36  1  0
M  END

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDC00042>
5.67778070526608

$$$$

          11280715112D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    4.6875   -5.1292    0.0000 P   0  0  3  0  0  0           0  0  0
    8.6667   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8292   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9375   -8.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5417   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -5.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9750   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.8292   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.8292   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.9542   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -8.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16 13  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 15  2  0     0  0
 22  1  1  0     0  0
 23 12  1  0     0  0
 24 18  1  0     0  0
 25  8  1  0     0  0
 26 31  1  0     0  0
 27 25  1  0     0  0
 28 13  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 27  1  0     0  0
 32 24  2  0     0  0
 33 24  1  0     0  0
 34 26  1  0     0  0
 35 26  2  0     0  0
 36 28  2  0     0  0
 37 36  1  0     0  0
 38 33  2  0     0  0
 39 34  2  0     0  0
 40 35  1  0     0  0
 41 32  1  0     0  0
 42 40  2  0     0  0
 43 38  1  0     0  0
 43 41  2  0     0  0
 42 39  1  0     0  0
 16  6  1  0     0  0
 37 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00042>
7.04575749056067

$$$$

  SciTegic11161115462D

 27 29  0  0  0  0            999 V2000
    6.3113   -2.4170    0.0000 C   0  0
    5.5951   -2.8284    0.0000 C   0  0
    5.5933   -3.6498    0.0000 C   0  0
    6.3061   -4.0660    0.0000 O   0  0
    7.0223   -3.6546    0.0000 C   0  0
    7.0257   -2.8269    0.0000 C   0  0
    7.0257   -2.0043    0.0000 S   0  0
    7.4380   -1.2897    0.0000 O   0  0
    6.6130   -1.2899    0.0000 O   0  0
    7.7402   -2.4166    0.0000 C   0  0
    7.7391   -3.2440    0.0000 C   0  0
    8.4539   -3.6569    0.0000 C   0  0
    9.1703   -3.2435    0.0000 C   0  0
    9.1675   -2.4130    0.0000 C   0  0
    8.4521   -2.0039    0.0000 C   0  0
    9.8855   -3.6549    0.0000 O   0  0
    5.5967   -2.0046    0.0000 C   0  0
    5.5965   -1.1796    0.0000 O   0  0
    4.8824   -2.4173    0.0000 N   0  0
    4.1678   -2.0050    0.0000 O   0  0
   10.5993   -3.2413    0.0000 C   0  0
   11.3110   -3.6531    0.0000 C   0  0
   12.0244   -3.2402    0.0000 C   0  0
   12.0235   -2.4143    0.0000 C   0  0
   11.3034   -2.0031    0.0000 C   0  0
   10.5930   -2.4184    0.0000 C   0  0
   12.7368   -1.9997    0.0000 O   0  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00042>
8.76700388960785

$$$$

  SciTegic11161115462D

 30 32  0  0  0  0            999 V2000
   16.9988   -8.3795    0.0000 C   0  0
   16.2826   -8.7909    0.0000 C   0  0
   16.2808   -9.6123    0.0000 C   0  0
   16.9936  -10.0285    0.0000 N   0  0
   17.7098   -9.6171    0.0000 C   0  0
   17.7132   -8.7894    0.0000 C   0  0
   17.7132   -7.9668    0.0000 S   0  0
   18.1255   -7.2522    0.0000 O   0  0
   17.3005   -7.2524    0.0000 O   0  0
   18.4277   -8.3791    0.0000 C   0  0
   18.4266   -9.2065    0.0000 C   0  0
   19.1414   -9.6194    0.0000 C   0  0
   19.8578   -9.2060    0.0000 C   0  0
   19.8550   -8.3755    0.0000 C   0  0
   19.1396   -7.9664    0.0000 C   0  0
   20.5730   -9.6174    0.0000 O   0  0
   16.2842   -7.9671    0.0000 C   0  0
   16.2840   -7.1421    0.0000 O   0  0
   15.5699   -8.3798    0.0000 N   0  0
   14.8553   -7.9675    0.0000 O   0  0
   21.2868   -9.2038    0.0000 C   0  0
   21.9985   -9.6156    0.0000 C   0  0
   21.9909   -7.9656    0.0000 C   0  0
   21.2805   -8.3809    0.0000 C   0  0
   22.7081   -8.3749    0.0000 C   0  0
   22.7147   -9.1987    0.0000 C   0  0
   23.4198   -7.9577    0.0000 C   0  0
   24.1370   -8.3655    0.0000 F   0  0
   23.4144   -7.1327    0.0000 F   0  0
   24.1292   -7.5375    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDC00042>
6.79588001734407

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.9042   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7417   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -2.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.9042   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.4417   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.4500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  6     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  1     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.56863623584101

><pIC50 value against TTDC00042>
6.46852108295774

$$$$

          11280715462D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    2.8792   -2.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0542   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -3.3042    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3750   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6500   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1250   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -4.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5875   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5 22  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 20  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16 25  1  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
  3 19  1  1     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25 27  1  0     0  0
 26  6  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29  9  1  0     0  0
 30 10  1  0     0  0
 31 19  1  0     0  0
 32 19  1  0     0  0
 33 30  2  0     0  0
 34 29  2  0     0  0
 13 21  1  0     0  0
 28 25  2  0     0  0
 10  9  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.63264407897398

><pIC50 value against TTDC00042>
5.18045606445813

$$$$

          11280715112D 1   1.00000     0.00000     0

 51 55  0     0  0            999 V2000
    1.4917   -4.4917    0.0000 P   0  0  3  0  0  0           0  0  0
    5.4792   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6375   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -4.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7500   -7.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -4.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1417   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7792   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7875   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6875   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6250   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4250   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16 13  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 15  2  0     0  0
 22  1  1  0     0  0
 23 12  1  0     0  0
 24 27  1  0     0  0
 25 18  1  0     0  0
 26  8  1  0     0  0
 27 15  1  0     0  0
 28 32  1  0     0  0
 29 34  1  0     0  0
 30 26  1  0     0  0
 31 13  1  0     0  0
 32 24  1  0     0  0
 33 16  1  0     0  0
 34 30  1  0     0  0
 35 25  2  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 29  2  0     0  0
 39 29  1  0     0  0
 40 28  2  0     0  0
 41 31  2  0     0  0
 42 41  1  0     0  0
 43 36  2  0     0  0
 44 37  2  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 40  1  0     0  0
 48 35  1  0     0  0
 49 43  1  0     0  0
 50 47  2  0     0  0
 51 46  1  0     0  0
 48 49  2  0     0  0
 45 51  2  0     0  0
  6 16  1  0     0  0
 50 44  1  0     0  0
 33 42  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00042>
7.39794000867204

$$$$

          11280715452D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    3.3792   -2.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5542   -2.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3917   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542   -3.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6250   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3667   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0875   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0875   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 24  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 22  2  0     0  0
 16  6  2  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
  5 21  1  1     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 28  1  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27  8  1  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
 30  9  1  0     0  0
 31 12  1  0     0  0
 32 21  1  0     0  0
 33 21  1  0     0  0
 34 30  2  0     0  0
 35 31  2  0     0  0
 15 23  1  0     0  0
 29 24  2  0     0  0
 12  9  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00042>
5.2518119729938

$$$$

  CDK    9/16/09,9:54

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.5866    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    1.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    3.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    1.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -0.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    0.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446    0.7609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362    0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550    1.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583    1.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
 30 33  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 20  1  0  0  0  0 
 34 35  2  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 19 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 30  1  0  0  0  0 
 18 27  1  0  0  0  0 
 33 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.03621217265444

><pIC50 value against TTDC00042>
6.13667713987954

$$$$

  SciTegic05061116452D

 25 27  0  0  0  0            999 V2000
    9.2934    1.9198    0.0000 C   0  0
    9.2922    1.0926    0.0000 C   0  0
   10.0065    0.6798    0.0000 C   0  0
   10.7224    1.0931    0.0000 C   0  0
   10.7197    1.9232    0.0000 C   0  0
   10.0049    2.3327    0.0000 C   0  0
   11.4328    2.3382    0.0000 O   0  0
   12.1487    1.9281    0.0000 C   0  0
   12.1471    1.1056    0.0000 C   0  0
   12.8620    0.6956    0.0000 C   0  0
   13.5761    1.1106    0.0000 C   0  0
   13.5707    1.9398    0.0000 C   0  0
   12.8551    2.3461    0.0000 C   0  0
   14.2926    0.7015    0.0000 S   0  0
   15.0051    1.1173    0.0000 C   0  0
   15.7214    0.7082    0.0000 C   0  0
   16.1376   -0.0016    0.0000 S   0  0
   16.5467    0.7149    0.0000 C   0  0
   13.8800   -0.0130    0.0000 O   0  0
   14.7050   -0.0130    0.0000 O   0  0
    8.5775    0.6808    0.0000 O   0  0
    7.8634    1.0939    0.0000 S   0  0
    7.1485    0.6821    0.0000 C   0  0
    7.4508    1.8084    0.0000 O   0  0
    8.2758    1.8084    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 14 19  2  0
 14 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00042>
6.82390874094432

$$$$

  CDK    9/16/09,9:54

 49 53  0  0  0  0  0  0  0  0999 V2000
   17.5363  -15.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2507  -14.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8217  -14.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072  -15.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3927  -14.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8217  -13.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9652  -15.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2507  -13.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9652  -16.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6797  -14.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3941  -15.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1087  -14.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3941  -16.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1087  -16.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4188  -16.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0062  -17.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2036  -17.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6537  -17.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9051  -18.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7115  -18.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2580  -18.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232  -15.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1087  -13.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232  -16.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5376  -14.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6783  -15.2125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9612  -15.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0867  -15.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2679  -14.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2538  -15.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5371  -15.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5274  -16.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2403  -16.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -16.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8136  -16.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029  -16.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849  -16.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3762  -17.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0917  -18.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068  -17.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6582  -18.0397    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.5363  -13.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5363  -12.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8217  -12.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8250  -11.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1114  -11.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3958  -11.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3986  -12.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1127  -12.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 13  1  6  0  0  0 
  5 26  1  0  0  0  0 
  2  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  2  0  0  0  0 
 14 17  1  0  0  0  0 
 26 29  2  0  0  0  0 
  3  4  1  0  0  0  0 
 27 30  2  0  0  0  0 
 16 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 24  1  0  0  0  0 
 31 32  2  0  0  0  0 
 24 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
  2  8  2  0  0  0  0 
 33 34  2  0  0  0  0 
 34 27  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  2  0  0  0  0 
  7  9  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
 32 35  1  0  0  0  0 
  7 10  1  0  0  0  0 
 38 41  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
 20 21  2  0  0  0  0 
 43 44  1  0  0  0  0 
 21 16  1  0  0  0  0 
 44 45  2  0  0  0  0 
 10 11  1  0  0  0  0 
 45 46  1  0  0  0  0 
 12 22  1  0  0  0  0 
 46 47  2  0  0  0  0 
  3  6  2  0  0  0  0 
 47 48  1  0  0  0  0 
 12 23  2  0  0  0  0 
 48 49  2  0  0  0  0 
 49 44  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDC00042>
6.97881070093006

$$$$

          11280715312D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    3.9042   -0.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1792    0.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4667   -0.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3875    1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3875   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6 15  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  7  1  0     0  0
 12  1  1  0     0  0
 13  6  2  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 17  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 22  2  0     0  0
 26 25  1  0     0  0
 26 24  2  0     0  0
  4  6  1  0     0  0
 11 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.56863623584101

><pIC50 value against TTDC00042>
6.06198090252379

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   14.9917  -14.4000    0.0000 C   0  0
   14.2750  -14.8083    0.0000 C   0  0
   14.2703  -15.6286    0.0000 C   0  0
   14.9806  -16.0467    0.0000 O   0  0
   15.6973  -15.6384    0.0000 C   0  0
   15.7037  -14.8119    0.0000 C   0  0
   16.4236  -14.4000    0.0000 C   0  0
   16.4224  -15.2273    0.0000 C   0  0
   17.1372  -15.6402    0.0000 C   0  0
   17.8537  -15.2269    0.0000 C   0  0
   17.8508  -14.3963    0.0000 C   0  0
   17.1354  -13.9872    0.0000 C   0  0
   18.5665  -15.6420    0.0000 N   0  0
   18.5658  -16.4680    0.0000 C   0  0
   19.2768  -16.8792    0.0000 C   0  0
   19.9930  -16.4691    0.0000 N   0  0
   19.9937  -15.6432    0.0000 C   0  0
   19.2782  -15.2273    0.0000 C   0  0
   20.7028  -16.8791    0.0000 C   0  0
   20.6996  -17.7052    0.0000 C   0  0
   21.4123  -18.1192    0.0000 C   0  0
   22.1287  -17.7083    0.0000 C   0  0
   22.1278  -16.8790    0.0000 C   0  0
   21.4145  -16.4687    0.0000 C   0  0
   15.7090  -13.9876    0.0000 S   0  0
   14.2801  -13.9880    0.0000 C   0  0
   13.5657  -14.4006    0.0000 N   0  0
   14.2799  -13.1630    0.0000 O   0  0
   12.8511  -13.9883    0.0000 O   0  0
   15.1208  -13.4000    0.0000 O   0  0
   16.2917  -13.4000    0.0000 O   0  0
   22.8428  -18.1214    0.0000 C   0  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
M  END

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00042>
5.08512818245995

$$$$

  SciTegic01161211243D

 38 41  0  0  0  0            999 V2000
   13.4183    2.3880    0.0000 C   0  0
   12.5910    2.3910    0.0000 C   0  0
   12.1765    1.6771    0.0000 C   0  0
   12.5882    0.9598    0.0000 C   0  0
   13.4187    0.9608    0.0000 C   0  0
   13.8295    1.6752    0.0000 C   0  0
   14.6545    1.6758    0.0000 C   0  0
   15.0637    0.9621    0.0000 C   0  0
   15.8879    0.9623    0.0000 C   0  0
   16.3007    1.6776    0.0000 C   0  0
   15.8833    2.3942    0.0000 C   0  0
   15.0604    2.3904    0.0000 C   0  0
   17.1257    1.6793    0.0000 N   0  0
   17.5413    0.9666    0.0000 C   0  0
   18.3663    0.9702    0.0000 C   0  0
   17.1319    0.2504    0.0000 O   0  0
   18.8548    0.3089    0.0000 O   0  0
   18.8491    1.6439    0.0000 C   0  0
   18.5899    2.4271    0.0000 C   0  0
   19.6348    1.3923    0.0000 C   0  0
   19.6349    0.5685    0.0000 C   0  0
   20.3473    0.1586    0.0000 C   0  0
   21.0599    0.5712    0.0000 C   0  0
   21.0558    1.3982    0.0000 C   0  0
   20.3429    1.8044    0.0000 C   0  0
   11.3515    1.6792    0.0000 S   0  0
   11.3458    2.5083    0.0000 O   0  0
   11.3635    0.8546    0.0000 N   0  0
   10.6958    0.3699    0.0000 C   0  0  2  0  0  0
   10.6951   -0.4551    0.0000 C   0  0
    9.9803   -0.8670    0.0000 C   0  0
   11.4092   -0.8682    0.0000 C   0  0
    9.9817    0.7830    0.0000 C   0  0
    9.9823    1.6080    0.0000 O   0  0
    9.2668    0.3711    0.0000 O   0  0
   10.5250    1.6833    0.0000 O   0  0
   20.3347    2.6276    0.0000 C   0  0
   20.3309    3.4526    0.0000 N   0  0
 15 17  1  0
 18 15  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
  3 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 26 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  1
  6  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 29 33  1  0
 14 16  2  0
 33 34  2  0
 20 18  1  0
 33 35  1  0
  7  8  2  0
 26 36  2  0
 17 21  1  0
 37 38  3  0
 25 37  1  0
M  END

><pIC50 value against TTDC00104>
6.23582386760967

><pIC50 value against TTDC00042>
5.26360349772336

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4944  -15.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4932  -16.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2081  -16.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245  -16.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9216  -15.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2063  -15.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2038  -14.3455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9170  -13.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7833  -13.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4000  -14.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6306  -14.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3433  -13.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3413  -13.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6206  -12.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9108  -13.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7798  -15.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0655  -15.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0657  -16.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3509  -15.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0527  -12.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7692  -13.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4814  -12.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4783  -11.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7570  -11.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0478  -11.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7796  -14.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1904  -11.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9072  -11.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 16 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.72124639904717

><pIC50 value against TTDC00042>
5.67778070526608

$$$$

  CDK    9/16/09,9:57

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.7986  -18.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7974  -19.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5122  -19.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287  -19.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2258  -18.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5104  -18.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9387  -18.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6547  -18.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6545  -19.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3697  -19.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0836  -19.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0778  -18.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3620  -17.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001  -19.6378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5125  -20.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5117  -20.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1043  -21.5882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9293  -21.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2112  -18.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3908  -20.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826  -19.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685  -19.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6537  -19.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691  -18.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
 17 16  1  0  0  0  0 
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 14 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 14 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00042>
6.16749108729376

$$$$

  CDK    9/16/09,9:54

 47 48  0  0  0  0  0  0  0  0999 V2000
   10.9034  -22.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210  -22.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860  -22.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4685  -22.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7511  -22.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860  -21.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3384  -22.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210  -21.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3384  -21.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3384  -20.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0559  -21.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3384  -23.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0559  -22.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7733  -22.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4908  -22.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7733  -23.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4908  -24.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8063  -24.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3921  -25.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5862  -24.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0339  -25.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2863  -26.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0962  -26.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6450  -25.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082  -22.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4908  -21.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082  -23.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258  -22.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336  -22.9345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438  -23.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214  -22.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
 30 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 20  1  0  0  0  0 
 34 35  1  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 19 18  1  0  0  0  0 
 36 37  1  0  0  0  0 
 18 27  1  0  0  0  0 
 37 38  1  0  0  0  0 
 27 17  2  0  0  0  0 
 38 39  1  0  0  0  0 
  4  5  1  0  0  0  0 
 39 40  1  0  0  0  0 
  9 10  1  0  0  0  0 
 40 41  1  0  0  0  0 
 19 20  2  0  0  0  0 
 41 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
 20 21  1  0  0  0  0 
 43 44  1  0  0  0  0 
  9 11  1  0  0  0  0 
 44 45  1  0  0  0  0 
 21 22  2  0  0  0  0 
 45 46  1  0  0  0  0 
  3  6  2  0  0  0  0 
 46 47  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00042>
5.29242982390206

$$$$

  SciTegic11161115462D

 33 35  0  0  0  0            999 V2000
   14.3868    2.2795    0.0000 S   0  0
   14.7972    2.9951    0.0000 O   0  0
   13.9722    2.9927    0.0000 O   0  0
    7.9613    1.8622    0.0000 C   0  0
    7.2451    1.4508    0.0000 C   0  0
    7.2433    0.6294    0.0000 C   0  0
    7.9561    0.2132    0.0000 N   0  0
    8.6723    0.6246    0.0000 C   0  0
    8.6757    1.4522    0.0000 C   0  0
    8.6757    2.2749    0.0000 S   0  0
    9.0880    2.9894    0.0000 O   0  0
    8.2630    2.9892    0.0000 O   0  0
    9.3902    1.8625    0.0000 C   0  0
    9.3891    1.0352    0.0000 C   0  0
   10.1039    0.6223    0.0000 C   0  0
   10.8203    1.0356    0.0000 C   0  0
   10.8175    1.8662    0.0000 C   0  0
   10.1021    2.2753    0.0000 C   0  0
   11.5355    0.6243    0.0000 O   0  0
    7.2467    2.2745    0.0000 C   0  0
    7.2465    3.0995    0.0000 O   0  0
    6.5324    1.8619    0.0000 N   0  0
    5.8178    2.2742    0.0000 O   0  0
   12.2493    1.0379    0.0000 C   0  0
   12.9610    0.6261    0.0000 C   0  0
   13.6744    1.0390    0.0000 C   0  0
   13.6735    1.8649    0.0000 C   0  0
   12.9534    2.2761    0.0000 C   0  0
   12.2430    1.8608    0.0000 C   0  0
    7.9531   -0.6118    0.0000 C   0  0
   15.1025    1.8690    0.0000 C   0  0
    8.6659   -1.0228    0.0000 C   0  0
    9.3760   -1.4428    0.0000 C   0  0
 17 18  2  0
 18 13  1  0
 11 10  2  0
 16 19  1  0
 13 10  1  0
 10  4  1  0
 10 12  2  0
  4 20  1  0
  1  3  2  0
 20 21  2  0
  4  5  1  0
 20 22  1  0
 22 23  1  0
  2  1  2  0
 19 24  1  0
  4  9  1  0
 24 25  2  0
 13 14  2  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 14 15  1  0
 27 28  1  0
  6  7  1  0
 28 29  2  0
 29 24  1  0
 15 16  2  0
  7 30  1  0
 27  1  1  0
  7  8  1  0
  1 31  1  0
 16 17  1  0
 30 32  1  0
  8  9  1  0
 32 33  3  0
M  END

><pIC50 value against TTDC00104>
8.48148606012211

><pIC50 value against TTDC00042>
5.45767261722603

$$$$

  CDK    9/16/09,9:54

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.2429   -6.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575   -6.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -6.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -6.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -6.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -5.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -6.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575   -5.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -4.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -4.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -5.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -7.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -6.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -6.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -6.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -7.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -7.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255   -8.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -8.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -9.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117  -10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182  -10.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -9.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -6.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -5.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -7.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -6.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -6.6414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -7.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -5.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562   -7.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659   -7.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -8.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -7.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -5.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -5.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -5.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
 30 33  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 20  1  0  0  0  0 
 34 35  2  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 19 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 30  1  0  0  0  0 
 18 27  1  0  0  0  0 
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 33 38  1  0  0  0  0 
M  CHG  1  38   1
M  CHG  1  40  -1
M  END

><pIC50 value against TTDC00104>
6.49485002168009

><pIC50 value against TTDC00042>
5.95860731484178

$$$$

  CDK    9/16/09,9:54

 38 40  0  0  0  0  0  0  0  0999 V2000
    8.2061  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9206  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061  -10.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351  -11.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3496  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7785  -11.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640  -10.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351  -10.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4930  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2074  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9219  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6354  -11.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3494  -11.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3498  -10.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303  -10.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9193  -10.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0637  -10.2402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7750   -9.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4800  -10.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6469   -9.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917  -11.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292   -9.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4601  -10.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101  -10.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3466   -9.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3411   -8.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195   -8.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020   -8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111   -9.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6125   -7.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -6.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397   -7.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7502   -6.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7436   -6.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207   -5.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3132   -6.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772  -11.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.80410034759077

><pIC50 value against TTDC00042>
8.67778070526608

$$$$

  CDK    5/12/10,14:52

 27 29  0  0  0  0  0  0  0  0999 V2000
   12.2694   -7.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682   -8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9831   -9.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6995   -8.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966   -7.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813   -7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9788   -6.6330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6920   -6.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5583   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750   -6.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4056   -6.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1183   -6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1163   -5.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3956   -4.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6858   -5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5548   -7.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546   -6.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8405   -7.8711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1259   -7.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8277   -4.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5442   -5.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2564   -4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2533   -4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5320   -3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8228   -4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9654   -3.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6822   -4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00042>
5.88605664769316

$$$$

  SciTegic01161211262D

 38 40  0  0  0  0            999 V2000
    8.1811  -14.8625    0.0000 C   0  0  2  0  0  0
    8.8956  -15.2750    0.0000 C   0  0  1  0  0  0
    8.1811  -14.0375    0.0000 C   0  0
    8.8956  -13.6250    0.0000 C   0  0
    8.8956  -12.8000    0.0000 C   0  0
    7.4667  -15.2750    0.0000 C   0  0
    6.7522  -14.8625    0.0000 N   0  0
    7.4667  -16.1000    0.0000 O   0  0
    6.0377  -15.2750    0.0000 O   0  0
    8.8956  -16.1000    0.0000 C   0  0
    9.6101  -14.8625    0.0000 C   0  0
   10.3249  -15.2746    0.0000 N   0  0
    9.6101  -14.0375    0.0000 O   0  0
    9.6101  -16.5125    0.0000 C   0  0
    9.6101  -17.3375    0.0000 C   0  0
   10.3246  -16.1000    0.0000 C   0  0
   10.9962  -14.7950    0.0000 C   0  0  2  0  0  0
   11.7447  -15.2016    0.0000 C   0  0
   12.4817  -14.8726    0.0000 N   0  0
   10.8596  -13.9784    0.0000 C   0  0
   11.4205  -13.3759    0.0000 C   0  0
   12.2769  -13.4416    0.0000 C   0  0
   12.7196  -14.0970    0.0000 C   0  0
   11.7125  -16.0259    0.0000 O   0  0
   13.1651  -15.3348    0.0000 C   0  0
   13.9070  -14.9740    0.0000 C   0  0
   14.5868  -15.4380    0.0000 C   0  0
   15.3282  -15.0779    0.0000 C   0  0
   15.3873  -14.2541    0.0000 C   0  0
   14.6988  -13.7918    0.0000 C   0  0
   13.9602  -14.1545    0.0000 C   0  0
   16.0114  -15.5404    0.0000 O   0  0
   16.7535  -15.1800    0.0000 C   0  0
   17.4350  -15.6434    0.0000 C   0  0
   18.1765  -15.2836    0.0000 C   0  0
   18.2360  -14.4599    0.0000 C   0  0
   17.5478  -13.9972    0.0000 C   0  0
   16.8090  -14.3596    0.0000 C   0  0
  2 11  1  0
  1  6  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 20 21  1  0
 11 12  1  0
 18 24  2  0
  1  2  1  0
 19 25  1  0
 11 13  2  0
 25 26  1  0
  6  7  1  0
 26 27  2  0
 10 14  1  0
 27 28  1  0
  3  4  1  0
 28 29  2  0
 14 15  1  0
 29 30  1  0
  6  8  2  0
 30 31  2  0
 31 26  1  0
 14 16  1  0
 28 32  1  0
 32 33  1  0
 17 12  1  1
 33 34  2  0
  7  9  1  0
 34 35  1  0
  4  5  1  0
 35 36  2  0
  2 10  1  6
 36 37  1  0
  1  3  1  1
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00042>
5.92081875395237

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   14.0825  -16.4090    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0825  -17.2378    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7963  -17.6500    0.0000 N   0  0  3  0  0  0           0  0  0
   15.5148  -17.2378    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5148  -16.4090    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7963  -15.9922    0.0000 C   0  0  3  0  0  0           0  0  0
   14.0778  -15.5800    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5062  -15.5732    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4983  -14.7488    0.0000 S   0  0  3  0  0  0           0  0  0
   15.4930  -13.9222    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6741  -14.7556    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3227  -14.7447    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0756  -14.7557    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3652  -15.9941    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6501  -15.5840    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2086  -13.5060    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2035  -12.6800    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4844  -12.2706    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7687  -12.6931    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7773  -13.5176    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4779  -11.4462    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1885  -11.0284    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1820  -10.2041    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1754   -9.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1687   -8.5549    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7952  -18.4743    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0807  -18.8855    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5086  -18.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0861  -19.7078    0.0000 N   0  0  3  0  0  0           0  0  0
   13.3743  -20.1186    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3777  -20.9373    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0908  -21.3477    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8022  -20.9331    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8004  -20.1081    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.94692155651658

><pIC50 value against TTDC00042>
5.68193666503724

$$$$

  CDK    9/16/09,9:54

 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.0504   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -7.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -7.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -6.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -6.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -6.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -5.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -6.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -8.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -7.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -8.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -8.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -9.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -9.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -9.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671  -10.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184  -11.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249  -11.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714  -10.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -7.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -6.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -8.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -7.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -7.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -8.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -8.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -8.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -7.2362    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -8.8884    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0 
 18 27  1  0  0  0  0 
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
  2  8  1  1  0  0  0 
 30 31  1  0  0  0  0 
 14 16  1  6  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
 17 20  1  0  0  0  0 
 31 35  1  0  0  0  0 
  8  9  1  0  0  0  0 
 32 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5

><pIC50 value against TTDC00042>
6

$$$$

  SciTegic11161115462D

 32 35  0  0  0  0            999 V2000
   -4.6433   -6.8009    0.0000 C   0  0
   -5.3596   -7.2124    0.0000 C   0  0
   -5.3613   -8.0338    0.0000 C   0  0
   -4.6485   -8.4501    0.0000 O   0  0
   -3.9323   -8.0386    0.0000 C   0  0
   -3.9289   -7.2110    0.0000 C   0  0
   -3.9289   -6.3882    0.0000 S   0  0
   -3.5165   -5.6736    0.0000 O   0  0
   -4.3416   -5.6738    0.0000 O   0  0
   -3.2142   -6.8006    0.0000 C   0  0
   -3.2154   -7.6280    0.0000 C   0  0
   -2.5005   -8.0409    0.0000 C   0  0
   -1.7840   -7.6276    0.0000 C   0  0
   -1.7869   -6.7969    0.0000 C   0  0
   -2.5023   -6.3878    0.0000 C   0  0
   -1.0688   -8.0389    0.0000 O   0  0
   -5.3579   -6.3886    0.0000 C   0  0
   -5.3581   -5.5635    0.0000 O   0  0
   -6.0788   -6.8012    0.0000 N   0  0
   -6.7892   -6.3889    0.0000 O   0  0
   -0.3549   -7.6253    0.0000 C   0  0
    0.3569   -8.0371    0.0000 C   0  0
    1.0703   -7.6242    0.0000 C   0  0
    1.0695   -6.7982    0.0000 C   0  0
    0.3492   -6.3870    0.0000 C   0  0
   -0.3612   -6.8023    0.0000 C   0  0
    1.7791   -6.3823    0.0000 C   0  0
    2.4950   -6.7945    0.0000 C   0  0
    3.2079   -6.3806    0.0000 C   0  0
    3.2060   -5.5546    0.0000 C   0  0
    2.4852   -5.1444    0.0000 C   0  0
    1.7753   -5.5606    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  7  9  2  0
 27 28  2  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  2  0
 30 31  1  0
 13 16  1  0
 31 32  2  0
 32 27  1  0
 24 27  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
7.69897000433602

$$$$

  SciTegic11161115462D

 32 36  0  0  0  0            999 V2000
   16.6488   -3.0795    0.0000 C   0  0
   15.9326   -3.4909    0.0000 C   0  0
   15.9308   -4.3123    0.0000 C   0  0
   16.6436   -4.7285    0.0000 N   0  0
   17.3598   -4.3171    0.0000 C   0  0
   17.3632   -3.4894    0.0000 C   0  0
   17.3632   -2.6668    0.0000 S   0  0
   17.7755   -1.9522    0.0000 O   0  0
   16.9505   -1.9524    0.0000 O   0  0
   18.0777   -3.0791    0.0000 C   0  0
   18.0766   -3.9065    0.0000 C   0  0
   18.7914   -4.3194    0.0000 C   0  0
   19.5078   -3.9060    0.0000 C   0  0
   19.5050   -3.0755    0.0000 C   0  0
   18.7896   -2.6664    0.0000 C   0  0
   20.2230   -4.3174    0.0000 O   0  0
   15.9342   -2.6671    0.0000 C   0  0
   15.9340   -1.8421    0.0000 O   0  0
   15.2199   -3.0798    0.0000 N   0  0
   14.5053   -2.6675    0.0000 O   0  0
   20.9368   -3.9038    0.0000 C   0  0
   21.6485   -4.3156    0.0000 C   0  0
   21.6409   -2.6656    0.0000 C   0  0
   20.9305   -3.0809    0.0000 C   0  0
   16.6406   -5.5535    0.0000 C   0  0
   22.3610   -3.0768    0.0000 C   0  0
   22.3647   -3.8987    0.0000 C   0  0
   23.1476   -4.1493    0.0000 O   0  0
   23.6278   -3.4820    0.0000 C   0  0
   23.1416   -2.8193    0.0000 O   0  0
   16.2307   -6.2654    0.0000 C   0  0
   17.0557   -6.2684    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 27  1  0
 11 12  1  0
 26 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
 26 27  2  0
  8  7  2  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 31 25  1  0
 32 31  1  0
 25 32  1  0
 13 16  1  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00042>
9.13667713987954

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.9152   -6.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -7.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -7.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -7.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425   -6.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -6.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -5.4622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -4.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -5.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -5.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -4.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -3.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -4.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -6.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -7.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -3.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1911   -4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -5.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078   -5.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6215   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153   -4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8993   -3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383   -5.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3430   -6.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.14874165128093

><pIC50 value against TTDC00042>
5.09151498112135

$$$$

  SciTegic01161211212D

 28 30  0  0  0  0            999 V2000
   -4.7139    0.9000    0.0000 N   0  0
   -4.7151    0.0727    0.0000 C   0  0
   -4.0003   -0.3402    0.0000 C   0  0
   -3.2838    0.0731    0.0000 C   0  0
   -3.2867    0.9037    0.0000 C   0  0
   -4.0021    1.3128    0.0000 C   0  0
   -2.5687   -0.3382    0.0000 O   0  0
   -1.8549    0.0754    0.0000 C   0  0
   -1.1431   -0.3364    0.0000 C   0  0
   -0.4298    0.0765    0.0000 C   0  0
   -0.4306    0.9024    0.0000 C   0  0
   -1.1508    1.3136    0.0000 C   0  0
   -1.8612    0.8983    0.0000 C   0  0
    0.2826    1.3170    0.0000 S   0  0
    0.9983    0.9065    0.0000 N   0  0
   -0.3083    1.9083    0.0000 O   0  0
    0.8625    1.9083    0.0000 O   0  0
    0.9960    0.0780    0.0000 C   0  0
    1.7076   -0.3324    0.0000 C   0  0
    2.4233    0.0787    0.0000 S   0  0
    2.4229    0.9047    0.0000 C   0  0
    1.7067    1.3196    0.0000 C   0  0  2  0  0  0
    1.7056    2.1446    0.0000 C   0  0
    2.4195    2.5580    0.0000 N   0  0
    0.9906    2.5561    0.0000 O   0  0
    3.1346    2.1465    0.0000 O   0  0
    2.6333    1.7083    0.0000 C   0  0
    3.2167    0.6958    0.0000 C   0  0
  1  2  2  0
 11 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 14 17  2  0
 15 18  1  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 15 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  1
  5  6  2  0
 23 24  1  0
 11 12  1  0
 23 25  2  0
  6  1  1  0
 24 26  1  0
 12 13  2  0
 21 27  1  0
 13  8  1  0
 21 28  1  0
M  END

><pIC50 value against TTDC00104>
10.3187587626244

><pIC50 value against TTDC00042>
9.52287874528034

$$$$

  SciTegic11161115462D

 28 30  0  0  0  0            999 V2000
    6.5946  -11.2961    0.0000 C   0  0
    5.8784  -11.7076    0.0000 C   0  0
    5.8767  -12.5290    0.0000 C   0  0
    6.5894  -12.9452    0.0000 O   0  0
    7.3056  -12.5337    0.0000 C   0  0
    7.3090  -11.7061    0.0000 C   0  0
    7.3090  -10.8835    0.0000 S   0  0
    7.7213  -10.1689    0.0000 O   0  0
    6.8963  -10.1691    0.0000 O   0  0
    8.0236  -11.2958    0.0000 C   0  0
    8.0224  -12.1232    0.0000 C   0  0
    8.7372  -12.5360    0.0000 C   0  0
    9.4537  -12.1227    0.0000 C   0  0
    9.4508  -11.2922    0.0000 C   0  0
    8.7354  -10.8830    0.0000 C   0  0
   10.1688  -12.5341    0.0000 O   0  0
    5.8801  -10.8838    0.0000 C   0  0
    5.8799  -10.0588    0.0000 O   0  0
    5.1657  -11.2965    0.0000 N   0  0
    4.4511  -10.8842    0.0000 O   0  0
   10.8826  -12.1204    0.0000 C   0  0
   11.5944  -12.5323    0.0000 C   0  0
   12.3077  -12.1193    0.0000 C   0  0
   12.3069  -11.2934    0.0000 C   0  0
   11.5867  -10.8822    0.0000 C   0  0
   10.8763  -11.2975    0.0000 C   0  0
   13.0201  -10.8789    0.0000 S   0  0
   13.7358  -11.2893    0.0000 C   0  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
  7  9  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
8.44009337496389

$$$$

  CDK    9/16/09,9:54

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.7792  -16.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936  -16.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081  -16.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936  -15.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226  -16.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371  -16.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515  -16.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660  -16.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515  -15.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647  -16.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226  -15.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167  -14.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476  -15.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976  -15.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341  -14.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286  -13.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070  -13.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895  -13.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986  -14.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081  -17.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936  -18.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226  -18.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991  -12.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117  -11.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051  -11.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866  -10.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734  -11.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835  -11.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
  3 20  1  6  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 11  1  0  0  0  0 
 20 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.60730304674033

><pIC50 value against TTDC00042>
6.51427857351842

$$$$

          11280715112D 1   1.00000     0.00000     0

 53 57  0     0  0            999 V2000
    8.4250   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -2.7125    0.0000 P   0  0  3  0  0  0           0  0  0
    7.7125   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0000   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2875   -2.7125    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4250   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042   -5.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8125   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1375   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.8625   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.5792   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.0167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1917   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4750   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15 18  1  0     0  0
 16  9  1  0     0  0
 17 14  2  0     0  0
 18 28  1  0     0  0
 19 15  2  0     0  0
 20  2  2  0     0  0
 21  4  2  0     0  0
 22  6  1  0     0  0
 23 15  1  0     0  0
 24 11  2  0     0  0
 25  3  1  0     0  0
 26 16  2  0     0  0
 27  2  1  0     0  0
 28 16  1  0     0  0
 29 23  2  0     0  0
 30 19  1  0     0  0
 31 11  1  0     0  0
 32  7  1  0     0  0
 33 29  1  0     0  0
 34 22  1  0     0  0
 35 30  1  0     0  0
 36 23  1  0     0  0
 37 41  1  0     0  0
 38 32  1  0     0  0
 39 14  1  0     0  0
 40 17  1  0     0  0
 41 38  1  0     0  0
 42 34  1  0     0  0
 43 34  2  0     0  0
 44 37  2  0     0  0
 45 37  1  0     0  0
 46 39  2  0     0  0
 47 46  1  0     0  0
 48 45  2  0     0  0
 49 44  1  0     0  0
 50 43  1  0     0  0
 51 42  2  0     0  0
 52 50  2  0     0  0
 53 48  1  0     0  0
 17 10  1  0     0  0
 47 40  2  0     0  0
 53 49  2  0     0  0
 52 51  1  0     0  0
 33 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00042>
7.20065945054642

$$$$

  Mrv0541 04051115152D          

 32 33  0  0  0  0            999 V2000
   -4.6186    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0462    1.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -0.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8117   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -0.0800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -0.1569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    1.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    1.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    1.9825    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00042>
8.53760200210104

$$$$

  SciTegic10191216002D

 34 36  0  0  0  0            999 V2000
   14.5542  -11.1792    0.0000 C   0  0
   14.5542  -12.0042    0.0000 C   0  0
   15.2662  -12.4125    0.0000 C   0  0
   15.9782  -12.0042    0.0000 N   0  0
   15.9782  -11.1792    0.0000 C   0  0
   15.2662  -10.7625    0.0000 C   0  0
   14.5458  -10.3500    0.0000 C   0  0
   14.5429   -9.5250    0.0000 O   0  0
   13.8328  -10.7650    0.0000 N   0  0
   15.9750  -10.3458    0.0000 C   0  0
   16.8000  -10.3458    0.0000 S   0  0
   17.6250  -10.3458    0.0000 C   0  0
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   16.8000  -11.1708    0.0000 O   0  0
   18.0356  -11.0626    0.0000 C   0  0
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   19.2732  -10.3480    0.0000 C   0  0
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   18.0334   -9.6343    0.0000 C   0  0
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   13.1169  -10.3551    0.0000 O   0  0
   16.6921  -12.4177    0.0000 C   0  0
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   17.4071  -12.0062    0.0000 O   0  0
   15.9748  -13.6525    0.0000 C   0  0
   15.9732  -14.4767    0.0000 C   0  0
   16.6876  -14.8911    0.0000 C   0  0
   17.4051  -14.4752    0.0000 C   0  0
   17.4031  -13.6523    0.0000 C   0  0
   18.1204  -14.8862    0.0000 C   0  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  2  0
  6  7  1  0
 29 30  1  0
 12 15  2  0
 30 31  2  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 33 27  1  0
  7  8  2  0
 32 34  1  0
M  END

><pIC50 value against TTDC00104>
5.79048498545737

><pIC50 value against TTDC00042>
5.51999305704285

$$$$

          11280715452D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
   -0.5500   -0.6000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5500    0.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1625    0.6333    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8750    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    1.4583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2750   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3750   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5875    0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -5.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.5750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3000    0.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 10  2  0     0  0
 10 14  1  0     0  0
 11  9  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 19  1  0     0  0
 15 10  1  0     0  0
 16  2  1  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19 22  1  0     0  0
 20 24  1  0     0  0
 21  9  1  0     0  0
 22 26  1  0     0  0
  6 23  1  1     0  0
 24 15  2  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 20  1  0     0  0
 28 13  1  0     0  0
 29 30  1  0     0  0
 30 16  1  0     0  0
  6 31  1  6     0  0
 22 25  2  0     0  0
 29  6  1  0     0  0
 20 11  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00042>
7.08092190762393

$$$$

  CDK    9/16/09,9:54

 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.2022   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -3.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -3.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -2.5625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -3.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5109   -2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9167   -3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5063   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7958    0.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.65169513695184

><pIC50 value against TTDC00042>
5.04817696468409

$$$$

  Mrv0541 04051115152D          

 30 32  0  0  0  0            999 V2000
    3.5830    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -0.8811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408   -1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -1.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -0.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    2.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4700    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    1.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
 23  3  1  0  0  0  0
  4  5  2  0  0  0  0
 30  5  1  0  0  0  0
  5  6  1  0  0  0  0
 27  7  1  0  0  0  0
 20  7  2  0  0  0  0
  8  7  1  0  0  0  0
 19  7  2  0  0  0  0
  8  9  2  0  0  0  0
 13  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 22 21  1  0  0  0  0
 22 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
 25 27  1  1  0  0  0
 26 29  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
6.56863623584101

><pIC50 value against TTDC00042>
5.16621562534352

$$$$

  SciTegic01161211212D

 22 22  0  0  0  0            999 V2000
   15.3152  -15.7833    0.0000 C   0  0
   15.3141  -16.6107    0.0000 C   0  0
   16.0289  -17.0235    0.0000 C   0  0
   16.7453  -16.6102    0.0000 C   0  0
   16.7425  -15.7797    0.0000 C   0  0
   16.0271  -15.3705    0.0000 C   0  0
   16.0246  -14.5455    0.0000 S   0  0
   16.4455  -13.8343    0.0000 N   0  0
   17.2704  -13.8447    0.0000 C   0  0  1  0  0  0
   17.6739  -14.5642    0.0000 C   0  0
   17.2525  -15.2735    0.0000 O   0  0
   18.4989  -14.5746    0.0000 N   0  0
   18.9024  -15.2942    0.0000 O   0  0
   15.3042  -14.1292    0.0000 O   0  0
   15.4333  -15.1250    0.0000 O   0  0
   16.0287  -17.8485    0.0000 Br  0  0
   17.6918  -13.1354    0.0000 C   0  0
   18.5168  -13.1457    0.0000 C   0  0
   18.9382  -12.4365    0.0000 N   0  0
   19.7631  -12.4468    0.0000 C   0  0
   20.1845  -11.7376    0.0000 O   0  0
   20.1666  -13.1664    0.0000 C   0  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  7 14  2  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  3 16  1  0
  7  8  1  0
  9 17  1  6
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 20 22  1  0
M  END

><pIC50 value against TTDC00104>
6.72124639904717

><pIC50 value against TTDC00042>
6.52287874528034

$$$$

  SciTegic01161211243D

 30 33  0  0  0  0            999 V2000
   -2.0272  -22.8605    0.0000 C   0  0
   -2.1425  -23.6794    0.0000 C   0  0
   -1.4920  -24.1868    0.0000 C   0  0
   -1.2655  -22.5502    0.0000 C   0  0
   -0.6138  -23.0540    0.0000 C   0  0
   -0.7284  -23.8767    0.0000 C   0  0
    0.0186  -24.2398    0.0000 O   0  0
    0.2039  -22.9088    0.0000 C   0  0
    0.5916  -23.6424    0.0000 C   0  0
    1.4190  -23.6724    0.0000 C   0  0
    1.8596  -22.9695    0.0000 C   0  0
    1.4669  -22.2350    0.0000 C   0  0
    0.6407  -22.2086    0.0000 C   0  0
   -2.9070  -23.9885    0.0000 S   0  0
   -2.6480  -24.7714    0.0000 O   0  0
   -3.1640  -23.2050    0.0000 O   0  0
   -3.9245  -24.9919    0.0000 C   0  0  2  0  0  0
   -4.7225  -25.1998    0.0000 C   0  0
   -3.3455  -25.5790    0.0000 C   0  0
   -3.5645  -26.3740    0.0000 C   0  0
   -2.5476  -25.3712    0.0000 C   0  0
   -5.3015  -24.6127    0.0000 O   0  0
    1.9020  -21.5345    0.0000 N   0  0
    2.7204  -21.4718    0.0000 C   0  0
    2.9178  -20.6712    0.0000 O   0  0
    2.2173  -20.2361    0.0000 C   0  0
    1.5871  -20.7678    0.0000 C   0  0
    3.2534  -22.1009    0.0000 O   0  0
   -3.7054  -24.1965    0.0000 N   0  0
   -4.9414  -25.9947    0.0000 O   0  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  2 14  1  0
 14 15  2  0
 14 16  2  0
 17 18  1  0
 17 19  1  1
 19 20  1  0
 19 21  1  0
 18 22  2  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 24 28  2  0
  1  2  2  0
 14 29  1  0
 29 17  1  0
 18 30  1  0
M  END

><pIC50 value against TTDC00104>
7.18045606445813

><pIC50 value against TTDC00042>
5.64781748188864

$$$$

          11280715202D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -1.3375    2.1125    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.7833    2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0625    2.5458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5000    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    2.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6208    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5000    3.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2208    2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5083    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6125    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -2.8792    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.2208    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11  2  1  0     0  0
 12 27  1  0     0  0
 13 16  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16 19  1  0     0  0
 17 13  1  0     0  0
 18 25  2  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22  9  1  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 11  1  0     0  0
 28 10  1  0     0  0
 16 20  2  0     0  0
 12 28  1  0     0  0
 18 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00042>
8.13076828026902

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    1.7411  -13.5944    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7411  -14.4237    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4554  -14.8361    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1741  -14.4237    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1741  -13.5944    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4554  -13.1774    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7366  -12.7650    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1657  -12.7582    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1577  -11.9336    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1524  -11.1064    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3330  -11.9402    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9825  -11.9293    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7343  -11.9403    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0234  -13.1794    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3080  -12.7690    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8682  -10.6901    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8633   -9.8637    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1437   -9.4540    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4277   -9.8767    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4363  -10.7017    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1372   -8.6293    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8482   -8.2113    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -7.3867    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8350   -6.5613    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8283   -5.7365    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542  -15.6608    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7394  -16.0722    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1679  -16.0742    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0304  -15.6552    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3160  -16.0660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3144  -16.8916    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0331  -17.3048    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7445  -16.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3998  -17.3039    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  2  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
  6  8  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95467702121334

><pIC50 value against TTDC00042>
5.81958736716168

$$$$

          11280715122D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    4.9792   -2.1917    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1292   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -5.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2542   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.2792   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  6  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  1  0     0  0
 19  5  2  0     0  0
 20  7  2  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28  6  1  0     0  0
 29 14  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33 27  1  0     0  0
 34 27  2  0     0  0
 35 29  2  0     0  0
 36 35  1  0     0  0
 37 32  1  0     0  0
 38 31  2  0     0  0
 39 34  1  0     0  0
 40 33  2  0     0  0
 41 37  2  0     0  0
 42 39  2  0     0  0
 41 38  1  0     0  0
 16  8  1  0     0  0
 42 40  1  0     0  0
 36 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.60205999132796

><pIC50 value against TTDC00042>
5.69250396208679

$$$$

  Mrv0541 04051115152D          

 21 21  0  0  0  0            999 V2000
   -0.8081    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    3.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.0945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0936   -2.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -1.3320    0.0000 C   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
  2  3  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
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  6  9  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
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 19 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00042>
7.88605664769316

$$$$

  CDK    5/12/10,14:52

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.1848  -11.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859  -12.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711  -12.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547  -12.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575  -11.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754  -10.4455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621  -10.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -9.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792  -10.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486  -10.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -9.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -8.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -9.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -8.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -9.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993  -11.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137  -11.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283  -11.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135  -12.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426  -11.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 19 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.63827216398241

><pIC50 value against TTDC00042>
6.69897000433602

$$$$

  SciTegic06011109532D

 36 38  0  0  0  0            999 V2000
   20.4836   -0.0722    0.0000 C   0  0
   20.8923   -0.7924    0.0000 C   0  0
   21.7137   -0.7957    0.0000 C   0  0
   22.1313   -0.0839    0.0000 N   0  0
   21.7213    0.6331    0.0000 C   0  0
   20.8936    0.6383    0.0000 C   0  0
   22.9562   -0.0884    0.0000 S   0  0
   23.3648   -0.8052    0.0000 C   0  0
   22.7384    0.7122    0.0000 O   0  0
   23.6646    0.3308    0.0000 O   0  0
   24.1898   -0.8097    0.0000 C   0  0  1  0  0  0
   23.7781   -1.5289    0.0000 N   0  0
   24.6062   -0.0975    0.0000 C   0  0
   25.4313   -0.1021    0.0000 C   0  0  1  0  0  0
   25.8476    0.6102    0.0000 C   0  0
   25.8398   -0.8188    0.0000 C   0  0
   26.6729    0.6029    0.0000 N   0  0
   27.0892    1.3142    0.0000 C   0  0
   26.6806    2.0320    0.0000 C   0  0
   25.8513    2.0339    0.0000 C   0  0
   25.4387    1.3219    0.0000 N   0  0
   27.0961    2.7447    0.0000 F   0  0
   24.8982   -1.2219    0.0000 C   0  0
   24.1933   -2.2419    0.0000 C   0  0
   22.9532   -1.5321    0.0000 O   0  0
   25.0183   -2.2388    0.0000 O   0  0
   19.6587   -0.0693    0.0000 C   0  0
   19.2487    0.6467    0.0000 C   0  0
   18.4238    0.6497    0.0000 C   0  0
   18.0168    1.3684    0.0000 C   0  0
   17.1926    1.3717    0.0000 C   0  0
   16.7767    0.6582    0.0000 C   0  0
   17.1910   -0.0601    0.0000 C   0  0
   18.0139   -0.0600    0.0000 C   0  0
   18.4338    2.0802    0.0000 Br  0  0
   15.9517    0.6600    0.0000 F   0  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 32 36  1  0
M  END

><pIC50 value against TTDC00104>
5.76955107862173

><pIC50 value against TTDC00042>
6.4089353929735

$$$$

  CDK    5/12/10,14:52

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.7194   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.8920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    0.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    2.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9953    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7120    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4195    2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035    2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 17  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.92081875395237

><pIC50 value against TTDC00042>
5.88605664769316

$$$$

  SciTegic11161115462D

 38 41  0  0  0  0            999 V2000
   -3.1345  -13.0045    0.0000 C   0  0
   -3.8507  -13.4159    0.0000 C   0  0
   -3.8525  -14.2373    0.0000 C   0  0
   -3.1398  -14.6535    0.0000 N   0  0
   -2.4236  -14.2421    0.0000 C   0  0
   -2.4201  -13.4144    0.0000 C   0  0
   -2.4202  -12.5918    0.0000 S   0  0
   -2.0078  -11.8772    0.0000 O   0  0
   -2.8328  -11.8774    0.0000 O   0  0
   -1.7056  -13.0041    0.0000 C   0  0
   -1.7068  -13.8315    0.0000 C   0  0
   -0.9919  -14.2444    0.0000 C   0  0
   -0.2755  -13.8310    0.0000 C   0  0
   -0.2784  -13.0005    0.0000 C   0  0
   -0.9937  -12.5914    0.0000 C   0  0
    0.4396  -14.2424    0.0000 O   0  0
   -3.8491  -12.5921    0.0000 C   0  0
   -3.8493  -11.7671    0.0000 O   0  0
   -4.5635  -13.0048    0.0000 N   0  0
   -5.2781  -12.5925    0.0000 O   0  0
    1.1534  -13.8288    0.0000 C   0  0
    1.8652  -14.2406    0.0000 C   0  0
    1.8575  -12.5906    0.0000 C   0  0
    1.1472  -13.0059    0.0000 C   0  0
    2.5747  -12.9999    0.0000 C   0  0
    2.5814  -13.8237    0.0000 C   0  0
    3.2865  -12.5827    0.0000 C   0  0
    4.0036  -12.9905    0.0000 F   0  0
    3.2811  -11.7577    0.0000 F   0  0
    3.9958  -12.1625    0.0000 F   0  0
   -3.1427  -15.4785    0.0000 C   0  0
   -2.4297  -15.8935    0.0000 C   0  0
   -2.4326  -16.7185    0.0000 N   0  0
   -3.1490  -17.1255    0.0000 C   0  0
   -3.1539  -17.9469    0.0000 C   0  0
   -2.4427  -18.3658    0.0000 O   0  0
   -1.7250  -17.9571    0.0000 C   0  0
   -1.7184  -17.1295    0.0000 C   0  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
  4 31  1  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 32 33  1  0
 33 34  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00042>
8.13076828026902

$$$$

  SciTegic11161115462D

 31 33  0  0  0  0            999 V2000
    6.7863  -19.9836    0.0000 C   0  0
    6.0701  -20.3951    0.0000 C   0  0
    6.0683  -21.2165    0.0000 C   0  0
    6.7811  -21.6327    0.0000 N   0  0
    7.4973  -21.2212    0.0000 C   0  0
    7.5007  -20.3936    0.0000 C   0  0
    7.5007  -19.5710    0.0000 S   0  0
    7.9130  -18.8564    0.0000 O   0  0
    7.0880  -18.8566    0.0000 O   0  0
    8.2152  -19.9833    0.0000 C   0  0
    8.2141  -20.8107    0.0000 C   0  0
    8.9289  -21.2235    0.0000 C   0  0
    9.6453  -20.8102    0.0000 C   0  0
    9.6425  -19.9797    0.0000 C   0  0
    8.9271  -19.5705    0.0000 C   0  0
   10.3605  -21.2216    0.0000 O   0  0
    6.0717  -19.5713    0.0000 C   0  0
    6.0715  -18.7463    0.0000 O   0  0
    5.3574  -19.9840    0.0000 N   0  0
    4.6428  -19.5716    0.0000 O   0  0
   11.0743  -20.8079    0.0000 C   0  0
   11.7860  -21.2198    0.0000 C   0  0
   11.7784  -19.5697    0.0000 C   0  0
   11.0680  -19.9850    0.0000 C   0  0
   12.4956  -19.9790    0.0000 C   0  0
   12.5022  -20.8029    0.0000 C   0  0
   13.2073  -19.5619    0.0000 O   0  0
   13.9245  -19.9697    0.0000 C   0  0
   14.6362  -19.5525    0.0000 F   0  0
   13.9299  -20.7946    0.0000 F   0  0
   14.6333  -20.3792    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 28 30  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
7.27327279097343

$$$$

  SciTegic10121214162D

 28 28  0  0  0  0            999 V2000
    4.7291  -20.0357    0.0000 C   0  0
    5.4526  -20.4372    0.0000 C   0  0
    6.1599  -20.0115    0.0000 C   0  0
    6.1450  -19.1845    0.0000 C   0  0
    5.4169  -18.7850    0.0000 C   0  0
    4.7126  -19.2130    0.0000 C   0  0
    5.3986  -17.9602    0.0000 O   0  0
    6.1038  -17.5320    0.0000 C   0  0
    5.4671  -21.2621    0.0000 S   0  0
    5.4743  -22.0890    0.0000 N   0  0
    6.2921  -21.2512    0.0000 O   0  0
    4.6421  -21.2709    0.0000 O   0  0
    6.1923  -22.4953    0.0000 C   0  0
    6.9032  -22.0765    0.0000 C   0  0
    7.6173  -22.4866    0.0000 C   0  0
    8.3277  -22.0686    0.0000 C   0  0
    8.3209  -21.2428    0.0000 C   0  0
    7.5978  -20.8368    0.0000 N   0  0
    6.8905  -21.2571    0.0000 C   0  0
    4.7634  -22.5077    0.0000 C   0  0  2  0  0  0
    4.7706  -23.3326    0.0000 C   0  0
    4.0598  -23.7513    0.0000 C   0  0
    5.4886  -23.7390    0.0000 C   0  0
    4.0454  -22.1014    0.0000 C   0  0
    4.0382  -21.2765    0.0000 O   0  0
    3.3345  -22.5201    0.0000 N   0  0
    2.6165  -22.1138    0.0000 O   0  0
    9.1539  -19.0811    0.0000 Cl  0  0
 17 18  1  0
  2  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 10 20  1  0
  9 10  1  0
  2  3  1  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
 10 13  1  0
 20 21  1  6
  1  2  2  0
 21 22  1  0
 13 14  1  0
 21 23  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 20 24  1  0
 15 16  1  0
 24 25  2  0
  7  8  1  0
 24 26  1  0
 16 17  2  0
 26 27  1  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00042>
8.1249387366083

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    9.1917   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4375   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7375   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3042   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3250   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0292   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1875   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0500   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
  8 23  1  1     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00042>
7.30102999566398

$$$$

  SciTegic11161115462D

 36 38  0  0  0  0            999 V2000
   -2.9429    1.9330    0.0000 C   0  0
   -3.6591    1.5216    0.0000 C   0  0
   -3.6608    0.7002    0.0000 C   0  0
   -2.9481    0.2840    0.0000 N   0  0
   -2.2319    0.6954    0.0000 C   0  0
   -2.2285    1.5231    0.0000 C   0  0
   -2.2285    2.3457    0.0000 S   0  0
   -1.8162    3.0603    0.0000 O   0  0
   -2.6412    3.0601    0.0000 O   0  0
   -1.5139    1.9334    0.0000 C   0  0
   -1.5151    1.1060    0.0000 C   0  0
   -0.8003    0.6931    0.0000 C   0  0
   -0.0838    1.1065    0.0000 C   0  0
   -0.0867    1.9370    0.0000 C   0  0
   -0.8021    2.3461    0.0000 C   0  0
    0.6313    0.6951    0.0000 O   0  0
   -3.6574    2.3454    0.0000 C   0  0
   -3.6576    3.1704    0.0000 O   0  0
   -4.3718    1.9327    0.0000 N   0  0
   -5.0864    2.3450    0.0000 O   0  0
    1.3451    1.1087    0.0000 C   0  0
    2.0569    0.6969    0.0000 C   0  0
    2.0492    2.3469    0.0000 C   0  0
    1.3388    1.9316    0.0000 C   0  0
    2.7664    1.9376    0.0000 C   0  0
    2.7731    1.1138    0.0000 C   0  0
    3.4782    2.3548    0.0000 O   0  0
   -2.9510   -0.5410    0.0000 C   0  0
    4.1953    1.9470    0.0000 C   0  0
    4.9071    2.3642    0.0000 F   0  0
    4.2007    1.1220    0.0000 F   0  0
    4.9042    1.5375    0.0000 F   0  0
   -3.6670   -0.9510    0.0000 C   0  0
   -4.3800   -0.5359    0.0000 O   0  0
   -5.0959   -0.9459    0.0000 C   0  0
   -5.8089   -0.5309    0.0000 C   0  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 33 34  1  0
  1  2  1  0
 34 35  1  0
  1 17  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
8.02227639471115

$$$$

  SciTegic11161115462D

 38 41  0  0  0  0            999 V2000
   19.7446  -25.3378    0.0000 C   0  0
   19.0284  -25.7492    0.0000 C   0  0
   19.0267  -26.5706    0.0000 C   0  0
   19.7394  -26.9868    0.0000 N   0  0
   20.4556  -26.5754    0.0000 C   0  0
   20.4590  -25.7478    0.0000 C   0  0
   20.4590  -24.9251    0.0000 S   0  0
   20.8713  -24.2106    0.0000 O   0  0
   20.0463  -24.2108    0.0000 O   0  0
   21.1736  -25.3375    0.0000 C   0  0
   21.1724  -26.1648    0.0000 C   0  0
   21.8872  -26.5777    0.0000 C   0  0
   22.6037  -26.1644    0.0000 C   0  0
   22.6008  -25.3338    0.0000 C   0  0
   21.8854  -24.9247    0.0000 C   0  0
   23.3188  -26.5757    0.0000 O   0  0
   19.0301  -24.9255    0.0000 C   0  0
   19.0299  -24.1005    0.0000 O   0  0
   18.3157  -25.3381    0.0000 N   0  0
   17.6011  -24.9258    0.0000 O   0  0
   24.0326  -26.1621    0.0000 C   0  0
   24.7444  -26.5739    0.0000 C   0  0
   24.7367  -24.9239    0.0000 C   0  0
   24.0263  -25.3392    0.0000 C   0  0
   25.4539  -25.3332    0.0000 C   0  0
   25.4606  -26.1571    0.0000 C   0  0
   26.1657  -24.9160    0.0000 O   0  0
   19.7365  -27.8118    0.0000 C   0  0
   26.8828  -25.3238    0.0000 C   0  0
   27.5946  -24.9067    0.0000 F   0  0
   26.8882  -26.1488    0.0000 F   0  0
   27.5917  -25.7333    0.0000 F   0  0
   19.0205  -28.2218    0.0000 C   0  0
   18.3087  -27.8045    0.0000 C   0  0
   17.5932  -28.2138    0.0000 N   0  0
   17.5899  -29.0397    0.0000 C   0  0
   18.3079  -29.4546    0.0000 C   0  0
   19.0204  -29.0429    0.0000 C   0  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 33 34  2  0
  1  2  1  0
 34 35  1  0
  1 17  1  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 17 18  2  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
8.43179827593301

$$$$

          11280715312D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.8417   -0.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1250    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  4  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16 14  1  0     0  0
 17 16  1  0     0  0
 18 11  1  0     0  0
 19 17  1  0     0  0
 20 15  1  0     0  0
 21 19  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 26  2  0     0  0
 31 28  1  0     0  0
 27 30  1  0     0  0
  4  6  1  0     0  0
 18 16  2  0     0  0
 31 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00042>
7.4089353929735

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    8.2500   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3792   -4.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.3000    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2417   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1042   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2625   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -2.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -2.4417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9 15  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
  4 17  1  6     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
  4 31  1  1     0  0
 29 30  1  0     0  0
  9  6  2  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.05551732784983

><pIC50 value against TTDC00042>
6.13076828026902

$$$$

          11280715532D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   18.2770  -11.5097    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2770  -12.3389    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9913  -12.7513    0.0000 N   0  0  3  0  0  0           0  0  0
   19.7101  -12.3389    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7101  -11.5097    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9913  -11.0927    0.0000 C   0  0  3  0  0  0           0  0  0
   18.2725  -10.6803    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7016  -10.6735    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6937   -9.8488    0.0000 S   0  0  3  0  0  0           0  0  0
   19.6883   -9.0217    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8690   -9.8555    0.0000 O   0  0  0  0  0  0           0  0  0
   20.5184   -9.8446    0.0000 O   0  0  0  0  0  0           0  0  0
   18.2702   -9.8556    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5594  -11.0947    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8440  -10.6843    0.0000 O   0  0  0  0  0  0           0  0  0
   20.4042   -8.6053    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3992   -7.7789    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6796   -7.3693    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9636   -7.7920    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9722   -8.6169    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6731   -6.5446    0.0000 O   0  0  0  0  0  0           0  0  0
   20.3842   -6.1266    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3777   -5.3018    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3710   -4.4764    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3643   -3.6518    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9901  -13.5760    0.0000 S   0  0  3  0  0  0           0  0  0
   18.9827  -14.3963    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8149  -13.5804    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1654  -13.5764    0.0000 O   0  0  0  0  0  0           0  0  0
   18.2647  -14.8020    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5574  -14.3803    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8399  -14.7855    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8320  -15.6110    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5474  -16.0299    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2620  -15.6222    0.0000 C   0  0  0  0  0  0           0  0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 26 29  2  0     0  0
  6  7  1  0     0  0
 27 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 32 33  2  0     0  0
  6  8  1  0     0  0
 33 34  1  0     0  0
 16 17  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.50863830616573

><pIC50 value against TTDC00042>
7.92081875395237

$$$$

          11280715532D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   17.3286   -4.0228    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3286   -4.8522    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0429   -5.2646    0.0000 N   0  0  3  0  0  0           0  0  0
   18.7616   -4.8522    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7616   -4.0228    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0429   -3.6060    0.0000 C   0  0  3  0  0  0           0  0  0
   17.3241   -3.1936    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7532   -3.1868    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7452   -2.3620    0.0000 S   0  0  3  0  0  0           0  0  0
   18.7399   -1.5349    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9205   -2.3686    0.0000 O   0  0  0  0  0  0           0  0  0
   19.5700   -2.3579    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3218   -2.3689    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6109   -3.6079    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8955   -3.1976    0.0000 O   0  0  0  0  0  0           0  0  0
   19.4557   -1.1186    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4508   -0.2922    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7312    0.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0152   -0.3052    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0238   -1.1301    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7247    0.9422    0.0000 O   0  0  0  0  0  0           0  0  0
   19.4357    1.3602    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4292    2.1849    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4225    3.0103    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4158    3.8350    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0417   -6.0893    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3269   -6.5007    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7554   -6.5027    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6179   -6.0838    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9035   -6.4944    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9019   -7.3200    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6206   -7.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3320   -7.3202    0.0000 C   0  0  0  0  0  0           0  0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  2  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00042>
6.2572748686953

$$$$

  SciTegic11161111432D

 41 44  0  0  0  0            999 V2000
   -2.0375   -5.3833    0.0000 O   0  0
   -1.2125   -5.3875    0.0000 S   0  0
   -1.6214   -4.6709    0.0000 O   0  0
   -1.2017   -6.2123    0.0000 C   0  0
   -1.8596   -6.7069    0.0000 C   0  0
   -1.5960   -7.4878    0.0000 C   0  0
   -0.7733   -7.4788    0.0000 C   0  0
   -0.5260   -6.6885    0.0000 S   0  0
   -0.2767   -8.1404    0.0000 C   0  0
    0.2137   -8.8005    0.0000 C   0  0
    0.6313   -9.5141    0.0000 C   0  0
    0.2262  -10.2307    0.0000 C   0  0
    0.6421  -10.9405    0.0000 C   0  0
    1.4686  -10.9356    0.0000 C   0  0
    1.8776  -10.2171    0.0000 C   0  0
    1.4562   -9.5053    0.0000 C   0  0
    1.8882  -11.6435    0.0000 C   0  0
   -0.5007   -4.9695    0.0000 N   0  0
    1.4839  -12.3627    0.0000 C   0  0
    1.9046  -13.0723    0.0000 C   0  0
    1.5003  -13.7915    0.0000 C   0  0
   -0.5068   -4.1445    0.0000 C   0  0  1  0  0  0
    0.2046   -3.7268    0.0000 C   0  0
    0.1985   -2.9018    0.0000 O   0  0
    0.9221   -4.1340    0.0000 N   0  0
    0.9282   -4.9589    0.0000 O   0  0
   -1.2243   -3.7373    0.0000 C   0  0
   -1.2304   -2.9123    0.0000 C   0  0
   -0.5207   -2.4973    0.0000 C   0  0
   -0.5265   -1.6731    0.0000 C   0  0
   -1.2445   -1.2651    0.0000 C   0  0
   -1.9583   -1.6873    0.0000 C   0  0
   -1.9490   -2.5102    0.0000 C   0  0
   -1.2517   -0.4401    0.0000 C   0  0
   -0.5409   -0.0214    0.0000 C   0  0
    0.1758   -0.4310    0.0000 C   0  0
    0.8862   -0.0130    0.0000 C   0  0
    0.8794    0.8129    0.0000 C   0  0
    0.1564    1.2189    0.0000 C   0  0
   -0.5510    0.7985    0.0000 C   0  0
   -1.9698   -0.0339    0.0000 O   0  0
 25 26  1  0
 11 16  2  0
 22 27  1  6
 14 17  1  0
 10 11  1  0
  7  9  1  0
  2 18  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  4  8  1  0
  2  4  1  0
  9 10  3  0
 17 19  1  0
 27 28  1  0
  2  1  2  0
 28 29  2  0
 19 20  1  0
 29 30  1  0
  3  2  2  0
 30 31  2  0
 20 21  1  0
 31 32  1  0
 11 12  1  0
 32 33  2  0
 33 28  1  0
 18 22  1  0
 31 34  1  0
 12 13  2  0
 34 35  1  0
 22 23  1  0
 35 36  2  0
 13 14  1  0
 36 37  1  0
 23 24  2  0
 37 38  2  0
 14 15  2  0
 38 39  1  0
 23 25  1  0
 39 40  2  0
 40 35  1  0
 15 16  1  0
 34 41  2  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00042>
5.18045606445813

$$$$

  SciTegic01161211232D

 26 29  0  0  0  0            999 V2000
   -4.8639   -4.5089    0.0000 C   0  0
   -4.1947   -4.9886    0.0000 N   0  0
   -3.5288   -4.5043    0.0000 C   0  0
   -3.7890   -3.7211    0.0000 C   0  0  2  0  0  0
   -4.6132   -3.7241    0.0000 N   0  0
   -3.3736   -3.0051    0.0000 C   0  0
   -2.5478   -3.0053    0.0000 N   0  0
   -2.0683   -3.6762    0.0000 C   0  0
   -2.0680   -2.3384    0.0000 C   0  0
   -1.2825   -2.5924    0.0000 C   0  0
   -1.2849   -3.4178    0.0000 C   0  0
   -0.5720   -3.8329    0.0000 C   0  0
    0.1440   -3.4197    0.0000 C   0  0
    0.1425   -2.5912    0.0000 C   0  0
   -0.5710   -2.1839    0.0000 C   0  0
   -2.7423   -4.7555    0.0000 O   0  0
   -5.6487   -4.7655    0.0000 O   0  0
   -2.3225   -1.5530    0.0000 O   0  0
   -4.2253   -3.0210    0.0000 C   0  0
   -3.8400   -2.2947    0.0000 C   0  0
   -4.2756   -1.5950    0.0000 C   0  0
   -5.1014   -1.6244    0.0000 C   0  0
   -5.4898   -2.3593    0.0000 C   0  0
   -5.0479   -3.0560    0.0000 C   0  0
    0.8575   -2.1789    0.0000 Cl  0  0
   -5.5429   -0.9246    0.0000 F   0  0
  4  6  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15 10  1  0
  7  8  1  0
  3 16  2  0
  2  3  1  0
  1 17  2  0
  3  4  1  0
  9 18  2  0
  8 11  1  0
  4 19  1  1
 10  9  1  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  4  5  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
 14 25  1  0
 11 12  1  0
 22 26  1  0
M  END

><pIC50 value against TTDC00104>
5.91793306571489

><pIC50 value against TTDC00042>
5.92226882034761

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
   18.3136  -24.9922    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3136  -25.8214    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0277  -26.2336    0.0000 N   0  0  3  0  0  0           0  0  0
   19.7463  -25.8214    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7463  -24.9922    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0277  -24.5754    0.0000 C   0  0  3  0  0  0           0  0  0
   18.3091  -24.1632    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7378  -24.1564    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7299  -23.3318    0.0000 S   0  0  3  0  0  0           0  0  0
   19.7245  -22.5049    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9054  -23.3384    0.0000 O   0  0  0  0  0  0           0  0  0
   20.5544  -23.3277    0.0000 O   0  0  0  0  0  0           0  0  0
   18.3067  -23.3387    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5961  -24.5774    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8809  -24.1671    0.0000 O   0  0  0  0  0  0           0  0  0
   20.4402  -22.0887    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4352  -21.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7158  -20.8529    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0000  -21.2755    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0086  -22.1002    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7093  -20.0285    0.0000 O   0  0  0  0  0  0           0  0  0
   20.4202  -19.6106    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4137  -18.7861    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4070  -17.9609    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4003  -17.1364    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0265  -27.0581    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3119  -27.4694    0.0000 N   0  0  3  0  0  0           0  0  0
   19.7400  -27.4714    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5984  -27.0562    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5995  -26.2316    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3107  -28.2939    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5961  -28.7052    0.0000 C   0  0  0  0  0  0           0  0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 27 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.46218090492673

><pIC50 value against TTDC00042>
5.72124639904717

$$$$

  Mrv0541 04051115152D          

 17 17  0  0  0  0            999 V2000
   -0.2834   -2.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -2.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -3.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    3.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  5  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10 11  2  0  0  0  0
 17 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDC00042>
6.67778070526608

$$$$

  SciTegic11081110012D

 30 32  0  0  0  0            999 V2000
    1.5984    0.4972    0.0000 S   0  0
    1.5931   -0.3280    0.0000 O   0  0
    2.3066    0.0778    0.0000 O   0  0
    2.8346    1.2042    0.0000 C   0  0
    2.4213    0.4919    0.0000 C   0  0
    2.8236   -0.2238    0.0000 C   0  0
    3.6491   -0.2333    0.0000 O   0  0
    4.0706    0.4789    0.0000 C   0  0
    3.6584    1.2007    0.0000 C   0  0
   -0.4644    1.2232    0.0000 C   0  0
   -0.8749    0.5101    0.0000 C   0  0
   -0.4705   -0.2038    0.0000 C   0  0
    0.3544   -0.2106    0.0000 C   0  0
    0.7732    0.5026    0.0000 N   0  0
    0.3588    1.2225    0.0000 C   0  0
    2.0094    1.2096    0.0000 C   0  0
    3.2580    1.9166    0.0000 N   0  0
    4.0830    1.9112    0.0000 O   0  0
    2.8439    2.6303    0.0000 C   0  0
    3.2673    3.3427    0.0000 O   0  0
   -1.7000    0.5146    0.0000 C   0  0
   -2.1149    1.2320    0.0000 C   0  0
   -2.9399    1.2365    0.0000 C   0  0
   -3.3468    1.9514    0.0000 C   0  0
   -4.1590    1.9562    0.0000 C   0  0
   -4.5896    1.2429    0.0000 C   0  0
   -4.1754    0.5232    0.0000 C   0  0
   -3.3525    0.5218    0.0000 C   0  0
   -5.4148    1.2498    0.0000 F   0  0
   -2.9377   -0.1933    0.0000 C   0  0
 14  1  1  0
  6  7  1  0
  1 16  1  0
 16  4  1  0
  7  8  1  0
  4 17  1  0
  8  9  1  0
 17 18  1  0
 10 11  1  0
 17 19  1  0
  1  3  2  0
 19 20  2  0
  4  5  1  0
 11 21  1  0
 21 22  1  0
  2  1  2  0
 22 23  1  0
  4  9  1  0
 23 24  2  0
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 24 25  1  0
 10 15  1  0
 25 26  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
 26 29  1  0
 14 15  1  0
 28 30  1  0
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00042>
5.50863830616573

$$$$

  SciTegic11161115462D

 38 41  0  0  0  0            999 V2000
    7.7655  -25.7586    0.0000 C   0  0
    7.0493  -26.1701    0.0000 C   0  0
    7.0475  -26.9915    0.0000 C   0  0
    7.7602  -27.4077    0.0000 N   0  0
    8.4764  -26.9962    0.0000 C   0  0
    8.4799  -26.1686    0.0000 C   0  0
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    9.9081  -26.9985    0.0000 C   0  0
   10.6245  -26.5852    0.0000 C   0  0
   10.6216  -25.7547    0.0000 C   0  0
    9.9063  -25.3455    0.0000 C   0  0
   11.3396  -26.9966    0.0000 O   0  0
    7.0509  -25.3463    0.0000 C   0  0
    7.0507  -24.5213    0.0000 O   0  0
    6.3365  -25.7590    0.0000 N   0  0
    5.6219  -25.3466    0.0000 O   0  0
   12.0534  -26.5829    0.0000 C   0  0
   12.7652  -26.9948    0.0000 C   0  0
   12.7575  -25.3447    0.0000 C   0  0
   12.0472  -25.7600    0.0000 C   0  0
   13.4747  -25.7540    0.0000 C   0  0
   13.4814  -26.5779    0.0000 C   0  0
   14.1865  -25.3369    0.0000 O   0  0
    7.7573  -28.2327    0.0000 C   0  0
   14.9036  -25.7447    0.0000 C   0  0
   15.6154  -25.3275    0.0000 F   0  0
   14.9090  -26.5696    0.0000 F   0  0
   15.6125  -26.1542    0.0000 F   0  0
    7.0414  -28.6426    0.0000 C   0  0
    6.3295  -28.2254    0.0000 N   0  0
    5.6141  -28.6347    0.0000 C   0  0
    5.6107  -29.4605    0.0000 C   0  0
    6.3287  -29.8754    0.0000 C   0  0
    7.0412  -29.4638    0.0000 C   0  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 33 34  2  0
  1  2  1  0
 34 35  1  0
  1 17  1  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 17 18  2  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00042>
8.38721614328026

$$$$

          11280715122D 1   1.00000     0.00000     0

 48 51  0     0  0            999 V2000
    4.7917   -3.1042    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -6.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -3.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4500   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.9375   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28  9  1  0     0  0
 29 14  1  0     0  0
 30 16  1  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 27  2  0     0  0
 34 27  1  0     0  0
 35 28  1  0     0  0
 36 37  1  0     0  0
 37 39  1  0     0  0
 38 35  1  0     0  0
 39 38  1  0     0  0
 40 29  2  0     0  0
 41 36  1  0     0  0
 42 40  1  0     0  0
 43 33  1  0     0  0
 44 34  2  0     0  0
 45 31  1  0     0  0
 46 32  2  0     0  0
 47 44  1  0     0  0
 48 46  1  0     0  0
 48 45  2  0     0  0
 16  7  1  0     0  0
 47 43  2  0     0  0
 42 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.1249387366083

><pIC50 value against TTDC00042>
6.56703070912559

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.7819   -0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956   -2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2120   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2091   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4938   -0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4913    0.3586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875    0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6308    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6288    1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9081    2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3415    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0578    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0671    0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530   -0.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384   -0.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0591    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7745    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4882    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4820    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2050    0.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2096   -0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 17  1  0  0  0  0 
 12 13  2  0  0  0  0 
 24 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00042>
5.39794000867204

$$$$

          11280715312D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    2.4417    0.3333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 17  1  0     0  0
 21 16  2  0     0  0
 22 20  2  0     0  0
 23 15  1  0     0  0
 24 18  1  0     0  0
 25 22  1  0     0  0
 22 21  1  0     0  0
  4  6  1  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00042>
7.2839966563652

$$$$

  SciTegic01161211252D

 33 34  0  0  0  0            999 V2000
    3.2444  -23.6916    0.0000 C   0  0
    3.2432  -24.5190    0.0000 C   0  0
    3.9581  -24.9319    0.0000 C   0  0
    4.6745  -24.5185    0.0000 C   0  0
    4.6716  -23.6880    0.0000 C   0  0
    3.9563  -23.2789    0.0000 C   0  0
    3.9538  -22.4539    0.0000 S   0  0
    4.3746  -21.7427    0.0000 N   0  0
    5.1996  -21.7530    0.0000 C   0  0  1  0  0  0
    5.6031  -22.4726    0.0000 C   0  0
    5.1817  -23.1818    0.0000 O   0  0
    6.4280  -22.4829    0.0000 N   0  0
    6.8316  -23.2025    0.0000 O   0  0
    3.2333  -22.0375    0.0000 O   0  0
    3.3625  -23.0333    0.0000 O   0  0
    3.9579  -25.7569    0.0000 O   0  0
    5.6210  -21.0437    0.0000 C   0  0
    6.4459  -21.0541    0.0000 C   0  0
    6.8673  -20.3448    0.0000 N   0  0
    7.6923  -20.3552    0.0000 C   0  0
    8.1137  -19.6459    0.0000 O   0  0
    8.0958  -21.0747    0.0000 O   0  0
    8.9386  -19.6562    0.0000 C   0  0
    9.3600  -18.9470    0.0000 C   0  0
   10.1848  -18.9618    0.0000 C   0  0
   10.6062  -18.2534    0.0000 C   0  0
   10.2026  -17.5328    0.0000 C   0  0
    9.3734  -17.5251    0.0000 C   0  0
    8.9558  -18.2341    0.0000 C   0  0
    3.2433  -26.1692    0.0000 C   0  0
    3.2431  -26.9942    0.0000 C   0  0
    3.2375  -27.8167    0.0000 C   0  0
    3.2319  -28.6416    0.0000 C   0  0
  7  8  1  0
  9 17  1  6
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 10 11  2  0
 21 23  1  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
  7 14  2  0
 28 29  2  0
 29 24  1  0
  6  7  1  0
 16 30  1  0
  7 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  3  0
  3 16  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00042>
6.67778070526608

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   10.6971  -25.2857    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4081  -24.8672    0.0000 C   0  0  1  0  0  0           0  0  0
   11.4011  -24.0422    0.0000 C   0  0  3  0  0  0           0  0  0
   12.1121  -23.6238    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6832  -23.6357    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1260  -25.2737    0.0000 P   0  0  3  0  0  0           0  0  0
   12.7083  -25.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6249  -24.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6300  -25.9330    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9792  -24.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    9.2625  -24.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5701  -25.5956    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3899  -24.1637    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2642  -23.6345    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5484  -23.2221    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8318  -23.6365    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8356  -24.4677    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5520  -24.8764    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1162  -23.2259    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1164  -22.3967    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4017  -21.9861    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6873  -22.4006    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6922  -23.2298    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4075  -23.6366    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3999  -21.1611    0.0000 C   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00042>
7.58502665202918

$$$$

  SciTegic11161115462D

 28 30  0  0  0  0            999 V2000
   -3.3179   -2.5003    0.0000 C   0  0
   -4.0341   -2.9117    0.0000 C   0  0
   -4.0358   -3.7331    0.0000 C   0  0
   -3.3231   -4.1493    0.0000 O   0  0
   -2.6069   -3.7379    0.0000 C   0  0
   -2.6035   -2.9103    0.0000 C   0  0
   -2.6035   -2.0876    0.0000 S   0  0
   -2.1912   -1.3731    0.0000 O   0  0
   -3.0162   -1.3733    0.0000 O   0  0
   -1.8889   -2.5000    0.0000 C   0  0
   -1.8901   -3.3273    0.0000 C   0  0
   -1.1753   -3.7402    0.0000 C   0  0
   -0.4588   -3.3269    0.0000 C   0  0
   -0.4617   -2.4963    0.0000 C   0  0
   -1.1771   -2.0872    0.0000 C   0  0
    0.2563   -3.7382    0.0000 O   0  0
   -4.0324   -2.0880    0.0000 C   0  0
   -4.0326   -1.2630    0.0000 O   0  0
   -4.7468   -2.5006    0.0000 N   0  0
   -5.4614   -2.0883    0.0000 O   0  0
    0.9701   -3.3246    0.0000 C   0  0
    1.6819   -3.7364    0.0000 C   0  0
    2.3952   -3.3235    0.0000 C   0  0
    2.3944   -2.4976    0.0000 C   0  0
    1.6742   -2.0864    0.0000 C   0  0
    0.9638   -2.5017    0.0000 C   0  0
    3.1101   -3.7352    0.0000 Cl  0  0
    3.1076   -2.0830    0.0000 Cl  0  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 23 27  1  0
  7  9  2  0
 24 28  1  0
M  END

><pIC50 value against TTDC00104>
9.45593195564972

><pIC50 value against TTDC00042>
7.32790214206428

$$$$

  CDK    9/16/09,10:9

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.8400   -8.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -9.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3969  -11.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766  -11.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606  -12.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428  -11.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5578  -11.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835  -11.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1319  -12.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  9  1  0  0  0  0 
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 20 13  1  0  0  0  0 
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 18 21  1  0  0  0  0 
  3  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  3  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 28  2  0  0  0  0 
 12 14  2  0  0  0  0 
 27 29  2  0  0  0  0 
  7  1  1  0  0  0  0 
 29 30  1  0  0  0  0 
 12 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  3  4  1  0  0  0  0 
 31 32  1  0  0  0  0 
 13 16  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.20760831050175

><pIC50 value against TTDC00042>
6.31069114087638

$$$$

  CDK    9/16/09,9:54

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.3804  -24.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950  -24.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341  -24.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485  -24.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630  -24.5627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341  -23.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094  -24.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950  -23.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094  -23.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094  -22.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239  -23.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094  -25.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239  -24.5627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384  -24.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528  -24.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9528  -26.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0479  -27.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979  -27.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9528  -23.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673  -25.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819  -24.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775  -24.9752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947  -25.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690  -25.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880  -24.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020  -24.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187  -25.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284  -26.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155  -26.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017  -26.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469  -26.5878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
 30 33  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 20  1  0  0  0  0 
 34 35  2  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 19 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 30  1  0  0  0  0 
 18 27  1  0  0  0  0 
 35 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00042>
6.72124639904717

$$$$

  CDK    9/16/09,10:7

 39 42  0  0  0  0  0  0  0  0999 V2000
    0.8989   -2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382   -1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377   -1.9918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493   -2.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250   -1.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362   -0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303    0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570   -1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9095    0.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -2.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -3.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 10  2  0  0  0  0 
 22 26  1  0  0  0  0 
 22 27  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 17  1  0  0  0  0 
  5  6  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  2  0  0  0  0 
 17 19  2  0  0  0  0 
 11 12  2  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4  1  1  0  0  0  0 
 14 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 30  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 21 22  1  0  0  0  0 
 32 34  2  0  0  0  0 
  8  9  1  0  0  0  0 
 33 35  1  0  0  0  0 
 21 23  1  1  0  0  0 
 35 36  1  0  0  0  0 
 13 14  2  0  0  0  0 
 36 37  1  0  0  0  0 
 23 24  1  0  0  0  0 
 37 38  1  0  0  0  0 
  6  7  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.27572413039921

><pIC50 value against TTDC00042>
5.78489141894691

$$$$

  SciTegic01161211243D

 27 28  0  0  0  0            999 V2000
   -3.1961   -9.3453    0.0000 C   0  0
   -3.1974  -10.1729    0.0000 C   0  0
   -2.4844  -10.5857    0.0000 C   0  0
   -1.7651  -10.1724    0.0000 C   0  0
   -1.7682   -9.3413    0.0000 C   0  0
   -2.4864   -8.9324    0.0000 C   0  0
   -2.4854  -11.4059    0.0000 C   0  0
   -3.2023  -11.8165    0.0000 C   0  0
   -3.2039  -12.6408    0.0000 C   0  0
   -2.4896  -13.0553    0.0000 C   0  0
   -1.7721  -12.6395    0.0000 C   0  0
   -1.7739  -11.8167    0.0000 C   0  0
   -2.4903   -8.1075    0.0000 S   0  0
   -2.4979   -7.2783    0.0000 N   0  0
   -1.6653   -8.1017    0.0000 O   0  0
   -3.3153   -8.1175    0.0000 O   0  0
   -1.7873   -6.8592    0.0000 C   0  0
   -1.0691   -7.2652    0.0000 C   0  0
   -0.3584   -6.8461    0.0000 N   0  0
   -1.0615   -8.0901    0.0000 O   0  0
    0.3598   -7.2520    0.0000 O   0  0
   -3.2161   -6.8723    0.0000 O   0  0
   -3.2236   -6.0474    0.0000 C   0  0
   -3.9419   -5.6414    0.0000 C   0  0
   -2.5130   -5.6283    0.0000 C   0  0
   -2.4899  -13.8803    0.0000 S   0  0
   -3.2045  -14.2926    0.0000 C   0  0
  6 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 13 15  2  0
  7  8  2  0
 13 16  2  0
 14 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 18 20  2  0
  2  3  1  0
 19 21  1  0
 10 11  1  0
 14 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 23 25  1  0
  3  7  1  0
 10 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00042>
6.49485002168009

$$$$

  CDK    9/16/09,9:54

 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.9984    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    0.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    1.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    3.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    1.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -0.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563    0.7609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478    0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    1.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 18  1  0  0  0  0 
 18 27  1  0  0  0  0 
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.13076828026902

><pIC50 value against TTDC00042>
5.43179827593301

$$$$

          11280715122D 1   1.00000     0.00000     0

 53 58  0     0  0            999 V2000
    4.7917   -2.9375    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -2.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -6.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4500   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.5042   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20 25  2  0     0  0
 21  7  2  0     0  0
 22  6  1  0     0  0
 23 13  2  0     0  0
 24  7  1  0     0  0
 25 30  1  0     0  0
 26  1  1  0     0  0
 27 29  2  0     0  0
 28 13  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
 33 18  1  0     0  0
 34 30  2  0     0  0
 35 32  1  0     0  0
 36 14  1  0     0  0
 37 20  1  0     0  0
 38 16  1  0     0  0
 39 27  1  0     0  0
 40 33  1  0     0  0
 41 33  2  0     0  0
 42 35  1  0     0  0
 43 35  2  0     0  0
 44 36  2  0     0  0
 45 37  2  0     0  0
 46 44  1  0     0  0
 47 39  2  0     0  0
 48 43  1  0     0  0
 49 42  2  0     0  0
 50 41  1  0     0  0
 51 40  2  0     0  0
 52 48  2  0     0  0
 53 50  2  0     0  0
 53 51  1  0     0  0
 27 20  1  0     0  0
 16  8  1  0     0  0
 52 49  1  0     0  0
 47 45  1  0     0  0
 46 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00042>
6.90308998699194

$$$$

  SciTegic02021212262D

 21 23  0  0  0  0            999 V2000
   -3.9889    2.6709    0.0000 C   0  0
   -3.9901    1.8435    0.0000 C   0  0
   -3.2753    1.4306    0.0000 C   0  0
   -2.5588    1.8440    0.0000 C   0  0
   -2.5617    2.6745    0.0000 C   0  0
   -3.2771    3.0836    0.0000 C   0  0
   -1.8488    3.0897    0.0000 O   0  0
   -1.1328    2.6799    0.0000 C   0  0
   -1.1330    1.8572    0.0000 C   0  0
   -0.4178    1.4475    0.0000 C   0  0
    0.2961    1.8628    0.0000 C   0  0
    0.2903    2.6920    0.0000 C   0  0
   -0.4255    3.0980    0.0000 C   0  0
    1.0126    1.4539    0.0000 S   0  0
    1.7250    1.8700    0.0000 C   0  0
    2.4416    1.4612    0.0000 C   0  0
    2.8567    0.7534    0.0000 S   0  0
    3.2655    1.4700    0.0000 C   0  0
    0.5958    0.7417    0.0000 O   0  0
    1.4208    0.7417    0.0000 O   0  0
   -4.7049    1.4316    0.0000 N   0  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
 11 14  1  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
  7  8  1  0
  8  9  2  0
 14 19  2  0
  4  5  1  0
 14 20  2  0
  9 10  1  0
  2 21  1  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00042>
6.67778070526608

$$$$

          11280715122D 1   1.00000     0.00000     0

 52 56  0     0  0            999 V2000
    2.3542   -2.1917    0.0000 P   0  0  3  0  0  0           0  0  0
    0.9292   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6500   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3417   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0125   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2250   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5000   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.9417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3625   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.9167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.7042   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 26  1  0     0  0
 25 13  1  0     0  0
 26  9  1  0     0  0
 27 32  1  0     0  0
 28 22  1  0     0  0
 29 18  1  0     0  0
 30 38  1  0     0  0
 31 33  1  0     0  0
 32 34  2  0     0  0
 33 30  2  0     0  0
 34 30  1  0     0  0
 35 28  1  0     0  0
 36 27  1  0     0  0
 37 14  1  0     0  0
 38 24  1  0     0  0
 39 16  1  0     0  0
 40 29  2  0     0  0
 41 29  1  0     0  0
 42 35  1  0     0  0
 43 35  2  0     0  0
 44 36  1  0     0  0
 45 37  2  0     0  0
 46 45  1  0     0  0
 47 42  2  0     0  0
 48 41  2  0     0  0
 49 40  1  0     0  0
 50 43  1  0     0  0
 51 48  1  0     0  0
 52 50  2  0     0  0
 51 49  2  0     0  0
 27 31  2  0     0  0
 16  7  1  0     0  0
 52 47  1  0     0  0
 46 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00042>
7.65757731917779

$$$$

          11280715322D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    2.4417    0.3333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  4  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 15  1  0     0  0
 19 16  1  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 22  2  0     0  0
 24 23  1  0     0  0
  4  6  1  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.36653154442041

><pIC50 value against TTDC00042>
5.95781840548423

$$$$

          11280715112D 1   1.00000     0.00000     0

 50 54  0     1  0            999 V2000
    2.4250   -0.3792    0.0000 P   0  0  3  0  0  0           0  0  0
    1.0000   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -0.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4125   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -0.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.7750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7125   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 12 15  1  1     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27  9  1  0     0  0
 28 25  1  0     0  0
 29 33  1  0     0  0
 30 27  1  0     0  0
 31 14  1  0     0  0
 32 16  1  0     0  0
 33 30  1  0     0  0
 34 26  2  0     0  0
 35 26  1  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 29  2  0     0  0
 39 29  1  0     0  0
 40 31  2  0     0  0
 41 40  1  0     0  0
 42 37  1  0     0  0
 43 36  2  0     0  0
 44 35  2  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 34  1  0     0  0
 48 46  1  0     0  0
 49 42  2  0     0  0
 50 44  1  0     0  0
 50 47  2  0     0  0
 48 45  2  0     0  0
 16  7  1  0     0  0
 49 43  1  0     0  0
 41 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00042>
6.97881070093006

$$$$

  CDK    9/16/09,9:54

 44 47  0  0  0  0  0  0  0  0999 V2000
   16.2345   -6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9491   -5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5200   -5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8056   -6.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0911   -5.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5200   -4.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6635   -6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9491   -4.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6635   -4.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6635   -3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3780   -4.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6635   -7.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3780   -5.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0925   -6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8069   -5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0925   -7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8069   -7.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1171   -7.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7045   -8.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9020   -8.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3520   -8.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6033   -9.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4098   -9.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9563   -9.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5214   -6.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8069   -4.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5214   -7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2360   -5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766   -6.1785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6594   -6.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7851   -6.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9661   -5.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -6.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354   -6.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2257   -7.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9386   -7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6524   -7.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5118   -7.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012   -7.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832   -7.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0745   -8.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7899   -9.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5050   -8.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3566   -9.0058    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
 30 33  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 20  1  0  0  0  0 
 34 35  2  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 19 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 30  1  0  0  0  0 
 18 27  1  0  0  0  0 
 27 17  2  0  0  0  0 
 38 39  2  0  0  0  0 
  4  5  1  0  0  0  0 
 39 40  1  0  0  0  0 
  9 10  1  0  0  0  0 
 40 41  2  0  0  0  0 
 19 20  2  0  0  0  0 
 41 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  2  0  0  0  0 
 43 38  1  0  0  0  0 
 35 38  1  0  0  0  0 
 20 21  1  0  0  0  0 
 41 44  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.07058107428571

><pIC50 value against TTDC00042>
5.72124639904717

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.7750   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5875   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7667   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6292   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -1.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4750   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4875   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  1     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.46852108295774

><pIC50 value against TTDC00042>
6.48148606012211

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    8.1167   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8167   -3.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3625   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1125   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.8417   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  8  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 22  2  0     0  0
  2 20  1  0     0  0
  2 21  1  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 19  1  0     0  0
 25 13  1  0     0  0
 26 13  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
 28 29  1  0     0  0
  3  9  2  0     0  0
 19 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00042>
6.95860731484177

$$$$

  CDK    9/16/09,9:57

 41 43  0  0  0  0  0  0  0  0999 V2000
   14.2694  -10.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2682  -11.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9831  -11.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6995  -11.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6966  -10.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9813   -9.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5548   -9.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5546   -9.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8405  -10.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1259   -9.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4115  -10.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1257   -9.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969   -9.9883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117  -11.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4042  -12.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367  -11.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867  -11.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034  -10.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0888  -10.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8036  -11.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0886   -9.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745  -10.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8030   -8.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8028   -7.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5172   -7.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2303   -7.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9442   -7.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9445   -6.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2249   -6.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5139   -6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6557   -6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711   -6.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0845   -6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0836   -5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3635   -5.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6531   -5.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218   -5.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599  -10.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455  -10.4267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597   -9.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310  -10.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
 19 21  1  1  0  0  0 
  2  3  1  0  0  0  0 
 19 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 11 14  1  6  0  0  0 
 28 29  1  0  0  0  0 
  1  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  2  0  0  0  0 
 14 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
  7  8  1  6  0  0  0 
 33 34  2  0  0  0  0 
 14 17  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
 28 31  1  0  0  0  0 
 13 18  1  0  0  0  0 
 29 37  1  0  0  0  0 
  7  9  1  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  4  5  1  0  0  0  0 
 38 40  2  0  0  0  0 
 18 20  2  0  0  0  0 
 39 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.74714696902011

><pIC50 value against TTDC00042>
5.72124639904717

$$$$

          11280715112D 1   1.00000     0.00000     0

 53 56  0     0  0            999 V2000
   10.7667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -7.9792    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0917   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167   -7.2542    0.0000 N   0  3  0  0  0  0           0  0  0
    7.2667   -7.8917    0.0000 P   0  0  3  0  0  0           0  0  0
    9.4042   -8.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -4.9167    0.0000 N   0  3  0  0  0  0           0  0  0
   10.8417   -8.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8417   -7.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -8.3042    0.0000 C   0  0  3  0  0  0           0  0  0
   10.7875   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -7.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1292   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8500   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4000   -8.0167    0.0000 O   0  5  0  0  0  0           0  0  0
   10.8292   -4.5500    0.0000 O   0  5  0  0  0  0           0  0  0
   12.0917   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5000   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4167   -9.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -8.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1917   -9.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792   -8.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5167   -9.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6375   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2167   -7.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917  -11.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5 15  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14 11  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  7  1  0     0  0
 20  4  2  0     0  0
 21  7  2  0     0  0
 22  5  2  0     0  0
 23  6  2  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 14  1  0     0  0
 27 13  2  0     0  0
 28 16  2  0     0  0
 29 13  1  0     0  0
 30  5  1  0     0  0
 31 16  1  0     0  0
 32  8  1  0     0  0
 33 25  1  0     0  0
 34 29  1  0     0  0
 35 24  1  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
 38 34  1  0     0  0
 39 35  1  0     0  0
 40 35  2  0     0  0
 41 37  1  0     0  0
 42 38  1  0     0  0
 43 38  2  0     0  0
 44 37  2  0     0  0
 45 44  1  0     0  0
 46 41  2  0     0  0
 47 42  2  0     0  0
 48 39  2  0     0  0
 49 40  1  0     0  0
 50 43  1  0     0  0
 51 45  2  0     0  0
 52 50  2  0     0  0
 53 49  2  0     0  0
 26 17  2  0     0  0
 51 46  1  0     0  0
 53 48  1  0     0  0
 52 47  1  0     0  0
M  CHG  4   4   1   7   1  18  -1  19  -1
M  END

><pIC50 value against TTDC00104>
6.58502665202918

><pIC50 value against TTDC00042>
5.8921119748172

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    9.1221  -17.4232    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8331  -17.0047    0.0000 C   0  0  1  0  0  0           0  0  0
    9.8261  -16.1797    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5371  -15.7613    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1082  -15.7732    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042  -17.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6875  -16.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9951  -17.7331    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8149  -16.3012    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6892  -15.7720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9734  -15.3596    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2568  -15.7740    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2606  -16.6052    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9770  -17.0139    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5412  -15.3634    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5414  -14.5383    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8267  -14.1278    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1123  -14.5422    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1172  -15.3715    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8325  -15.7783    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5510  -17.4112    0.0000 P   0  0  3  0  0  0           0  0  0
   11.1333  -17.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0499  -16.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0550  -18.0705    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3962  -14.1326    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
 14  7  1  0     0  0
  3  4  1  0     0  0
 12 15  1  0     0  0
  6  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  2  0     0  0
 17 18  2  0     0  0
  3  5  1  0     0  0
 18 19  1  0     0  0
  7 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  2  3  1  1     0  0
  2 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  1  6  1  0     0  0
 21 23  1  0     0  0
 11 12  2  0     0  0
 21 24  1  0     0  0
  1  2  1  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDC00042>
7.95860731484177

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -1.7958    1.2250    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2833    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    2.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4333    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.6708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4375   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2500    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9000    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  2  0     0  0
 14 21  1  0     0  0
 15  3  2  0     0  0
 16  5  2  0     0  0
 17  1  1  0     0  0
 18  6  1  0     0  0
 19 24  1  0     0  0
 20 25  1  0     0  0
 21 26  2  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 30  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
 30 28  2  0     0  0
 31 32  1  0     0  0
 32 17  1  0     0  0
 33 31  1  0     0  0
 34 33  1  0     0  0
  5  6  1  0     0  0
 24 29  2  0     0  0
 14 20  2  0     0  0
 12  9  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00042>
6.65757731917779

$$$$

  SciTegic05061116452D

 26 28  0  0  0  0            999 V2000
   -2.5639   -2.1389    0.0000 C   0  0
   -2.5650   -2.9661    0.0000 C   0  0
   -1.8508   -3.3790    0.0000 C   0  0
   -1.1349   -2.9656    0.0000 C   0  0
   -1.1376   -2.1355    0.0000 C   0  0
   -1.8525   -1.7262    0.0000 C   0  0
   -0.4246   -1.7206    0.0000 O   0  0
    0.2913   -2.1307    0.0000 C   0  0
    0.2896   -2.9531    0.0000 C   0  0
    1.0046   -3.3631    0.0000 C   0  0
    1.7187   -2.9481    0.0000 C   0  0
    1.7132   -2.1189    0.0000 C   0  0
    0.9976   -1.7126    0.0000 C   0  0
    2.4350   -3.3573    0.0000 S   0  0
    3.1475   -2.9414    0.0000 C   0  0
    3.8640   -3.3506    0.0000 C   0  0
    4.2800   -4.0603    0.0000 S   0  0
    4.6892   -3.3439    0.0000 C   0  0
    2.0226   -4.0717    0.0000 O   0  0
    2.8476   -4.0717    0.0000 O   0  0
   -3.2799   -3.3779    0.0000 O   0  0
   -3.9940   -2.9649    0.0000 S   0  0
   -4.7088   -3.3767    0.0000 C   0  0
   -4.4064   -2.2504    0.0000 O   0  0
   -3.5814   -2.2504    0.0000 O   0  0
   -5.4229   -2.9635    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 14 19  2  0
 14 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 23 26  1  0
M  END

><pIC50 value against TTDC00104>
7.15490195998574

><pIC50 value against TTDC00042>
6.44369749923271

$$$$

  CDK    5/12/10,14:52

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7527   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7516   -8.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -8.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1828   -8.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1800   -7.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4646   -7.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4621   -6.3372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1754   -5.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0417   -5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583   -6.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8889   -6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6017   -5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5997   -5.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789   -4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1691   -5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240   -8.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092   -7.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3110   -4.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0276   -5.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7398   -4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7366   -3.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0154   -3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3061   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.29242982390206

><pIC50 value against TTDC00042>
5.26760624017703

$$$$

  SciTegic11161115462D

 29 32  0  0  0  0            999 V2000
   18.5458    1.4248    0.0000 C   0  0
   17.8296    1.0134    0.0000 C   0  0
   17.8279    0.1919    0.0000 C   0  0
   18.5406   -0.2243    0.0000 N   0  0
   19.2569    0.1871    0.0000 C   0  0
   19.2603    1.0148    0.0000 C   0  0
   19.2603    1.8375    0.0000 S   0  0
   19.6726    2.5521    0.0000 O   0  0
   18.8475    2.5519    0.0000 O   0  0
   19.9749    1.4251    0.0000 C   0  0
   19.9737    0.5977    0.0000 C   0  0
   20.6886    0.1848    0.0000 C   0  0
   21.4051    0.5981    0.0000 C   0  0
   21.4022    1.4288    0.0000 C   0  0
   20.6868    1.8379    0.0000 C   0  0
   22.1203    0.1868    0.0000 O   0  0
   17.8313    1.8371    0.0000 C   0  0
   17.8311    2.6622    0.0000 O   0  0
   17.1168    1.4245    0.0000 N   0  0
   16.4022    1.8368    0.0000 O   0  0
   22.8341    0.6004    0.0000 C   0  0
   23.5459    0.1886    0.0000 C   0  0
   23.5382    1.8387    0.0000 C   0  0
   22.8278    1.4234    0.0000 C   0  0
   24.2585    1.4275    0.0000 C   0  0
   24.2622    0.6054    0.0000 C   0  0
   25.0450    0.3549    0.0000 O   0  0
   25.5254    1.0222    0.0000 C   0  0
   25.0390    1.6849    0.0000 O   0  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00042>
7.08092190762393

$$$$

  CDK    9/16/09,9:57

 43 45  0  0  0  0  0  0  0  0999 V2000
   14.2486  -17.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2474  -18.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9622  -18.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787  -18.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6758  -17.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9604  -17.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340  -17.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5338  -16.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196  -17.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1051  -17.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907  -17.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1049  -16.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6761  -17.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909  -18.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3833  -19.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2159  -18.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5659  -18.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826  -17.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0680  -17.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7828  -18.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678  -16.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536  -17.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7822  -16.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7820  -15.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4964  -14.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2095  -15.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9234  -14.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9236  -13.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2040  -13.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931  -13.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6349  -13.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503  -13.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636  -13.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0628  -12.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426  -12.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322  -12.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2009  -12.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391  -17.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247  -17.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389  -16.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2482  -16.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480  -15.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101  -17.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 19 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 11 14  1  6  0  0  0 
 28 29  1  0  0  0  0 
  1  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  2  0  0  0  0 
 14 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
  7  8  1  6  0  0  0 
 33 34  2  0  0  0  0 
 14 17  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
 28 31  1  0  0  0  0 
 13 18  1  0  0  0  0 
 29 37  1  0  0  0  0 
  7  9  1  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  4  5  1  0  0  0  0 
 38 40  2  0  0  0  0 
 18 20  2  0  0  0  0 
  8 41  1  0  0  0  0 
  9 10  1  0  0  0  0 
 41 42  1  0  0  0  0 
 19 21  1  1  0  0  0 
 39 43  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.1249387366083

><pIC50 value against TTDC00042>
6.03151705144607

$$$$

  SciTegic11161115462D

 35 37  0  0  0  0            999 V2000
   -3.4470  -20.5461    0.0000 C   0  0
   -4.1632  -20.9576    0.0000 C   0  0
   -4.1650  -21.7790    0.0000 C   0  0
   -3.4523  -22.1952    0.0000 N   0  0
   -2.7361  -21.7837    0.0000 C   0  0
   -2.7326  -20.9561    0.0000 C   0  0
   -2.7327  -20.1335    0.0000 S   0  0
   -2.3203  -19.4189    0.0000 O   0  0
   -3.1453  -19.4191    0.0000 O   0  0
   -2.0181  -20.5458    0.0000 C   0  0
   -2.0193  -21.3732    0.0000 C   0  0
   -1.3044  -21.7860    0.0000 C   0  0
   -0.5880  -21.3727    0.0000 C   0  0
   -0.5909  -20.5422    0.0000 C   0  0
   -1.3062  -20.1330    0.0000 C   0  0
    0.1271  -21.7841    0.0000 O   0  0
   -4.1616  -20.1338    0.0000 C   0  0
   -4.1618  -19.3088    0.0000 O   0  0
   -4.8760  -20.5465    0.0000 N   0  0
   -5.5906  -20.1341    0.0000 O   0  0
    0.8409  -21.3704    0.0000 C   0  0
    1.5527  -21.7823    0.0000 C   0  0
    1.5450  -20.1322    0.0000 C   0  0
    0.8347  -20.5475    0.0000 C   0  0
    2.2622  -20.5415    0.0000 C   0  0
    2.2689  -21.3654    0.0000 C   0  0
    2.9740  -20.1244    0.0000 S   0  0
   -3.4552  -23.0202    0.0000 C   0  0
   -2.7422  -23.4352    0.0000 C   0  0
   -2.7451  -24.2602    0.0000 O   0  0
   -2.0321  -24.6752    0.0000 C   0  0
    3.6911  -20.5322    0.0000 C   0  0
    4.4029  -20.1150    0.0000 F   0  0
    3.6966  -21.3571    0.0000 F   0  0
    4.4000  -20.9417    0.0000 F   0  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  1  0
 30 31  1  0
 13 16  1  0
 27 32  1  0
 10  7  1  0
 32 33  1  0
  7  1  1  0
 32 34  1  0
  1  2  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00042>
6.96657624451305

$$$$

          11280715122D 1   1.00000     0.00000     0

 52 57  0     0  0            999 V2000
    4.7917   -2.4167    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -2.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -2.4125    0.0000 C   0  0  3  0  0  0           0  0  0
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    8.3750   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
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    9.0792   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.3167   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
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 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  5  1  0     0  0
 18  1  2  0     0  0
 19  3  1  0     0  0
 20  6  2  0     0  0
 21 24  2  0     0  0
 22 17  1  0     0  0
 23  7  2  0     0  0
 24 22  1  0     0  0
 25 13  2  0     0  0
 26  7  1  0     0  0
 27  1  1  0     0  0
 28 30  2  0     0  0
 29 13  1  0     0  0
 30 31  1  0     0  0
 31 22  2  0     0  0
 32 26  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 14  1  0     0  0
 36 16  1  0     0  0
 37 21  1  0     0  0
 38 28  1  0     0  0
 39 33  2  0     0  0
 40 33  1  0     0  0
 41 34  2  0     0  0
 42 34  1  0     0  0
 43 35  2  0     0  0
 44 37  2  0     0  0
 45 43  1  0     0  0
 46 38  2  0     0  0
 47 40  2  0     0  0
 48 41  1  0     0  0
 49 42  2  0     0  0
 50 39  1  0     0  0
 51 47  1  0     0  0
 52 49  1  0     0  0
 51 50  2  0     0  0
 28 21  1  0     0  0
 46 44  1  0     0  0
 16  8  1  0     0  0
 52 48  2  0     0  0
 45 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.48148606012211

><pIC50 value against TTDC00042>
5.86966623150499

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    0.2012  -24.9107    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9122  -24.4922    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9053  -23.6672    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6163  -23.2488    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1874  -23.2607    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6301  -24.8987    0.0000 P   0  0  3  0  0  0           0  0  0
    2.2125  -25.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1291  -24.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1341  -25.5580    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5167  -24.5042    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2333  -24.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9257  -25.2206    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1060  -23.7887    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2317  -23.2595    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9475  -22.8471    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6640  -23.2615    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6603  -24.0927    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9439  -24.5014    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3796  -22.8509    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3795  -22.0217    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0942  -21.6111    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8085  -22.0256    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8037  -22.8548    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0884  -23.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0960  -20.7861    0.0000 Cl  0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00042>
7.1249387366083

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
    8.0238   -3.4086    0.0000 C   0  0
    7.3076   -3.8201    0.0000 C   0  0
    7.3058   -4.6415    0.0000 C   0  0
    8.0186   -5.0577    0.0000 N   0  0
    8.7348   -4.6462    0.0000 C   0  0
    8.7382   -3.8186    0.0000 C   0  0
    8.7382   -2.9960    0.0000 S   0  0
    9.1505   -2.2814    0.0000 O   0  0
    8.3255   -2.2816    0.0000 O   0  0
    9.4527   -3.4083    0.0000 C   0  0
    9.4516   -4.2357    0.0000 C   0  0
   10.1664   -4.6485    0.0000 C   0  0
   10.8828   -4.2352    0.0000 C   0  0
   10.8800   -3.4047    0.0000 C   0  0
   10.1646   -2.9955    0.0000 C   0  0
   11.5980   -4.6466    0.0000 O   0  0
    7.3092   -2.9963    0.0000 C   0  0
    7.3090   -2.1713    0.0000 O   0  0
    6.5949   -3.4090    0.0000 N   0  0
    5.8803   -2.9966    0.0000 O   0  0
   12.3118   -4.2329    0.0000 C   0  0
   13.0235   -4.6448    0.0000 C   0  0
   13.0159   -2.9947    0.0000 C   0  0
   12.3055   -3.4100    0.0000 C   0  0
   13.7331   -3.4040    0.0000 C   0  0
   13.7397   -4.2279    0.0000 C   0  0
   14.4448   -2.9869    0.0000 O   0  0
    8.0156   -5.8827    0.0000 C   0  0
   15.1620   -3.3947    0.0000 C   0  0
   15.8737   -2.9775    0.0000 F   0  0
   15.1674   -4.2196    0.0000 F   0  0
   15.8708   -3.8042    0.0000 F   0  0
    7.2986   -6.2888    0.0000 C   0  0
    6.5799   -6.6939    0.0000 C   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 33 34  3  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
8.87614835903291

$$$$

  CDK    5/12/10,14:52

 29 31  0  0  0  0  0  0  0  0999 V2000
   10.5486   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5474   -2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2622   -3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787   -2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2580   -0.6330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9712   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8375    0.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542   -0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6848   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3975   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6748    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9650    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8340   -1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1196   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051   -1.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907   -1.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1069    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8234    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5325    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8112    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1020    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8338   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2446    2.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9614    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 13 21  1  0  0  0  0 
 12 13  2  0  0  0  0 
 16 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00042>
6.44369749923271

$$$$

  SciTegic01161211252D

 38 41  0  0  0  0            999 V2000
    9.4667   -4.5417    0.0000 C   0  0
    9.4667   -5.3667    0.0000 C   0  0
   10.1787   -5.7750    0.0000 N   0  0
   10.8907   -5.3667    0.0000 C   0  0
   10.8907   -4.5417    0.0000 C   0  0
   10.1787   -4.1250    0.0000 C   0  0
    9.4510   -3.7173    0.0000 C   0  0
    9.4396   -2.8924    0.0000 O   0  0
    8.7424   -4.1397    0.0000 N   0  0
    8.0222   -3.7371    0.0000 O   0  0
   10.8875   -3.7083    0.0000 S   0  0
   11.6052   -4.1152    0.0000 C   0  0
   11.6078   -4.9386    0.0000 C   0  0
   12.3247   -5.3454    0.0000 C   0  0
   13.0369   -4.9273    0.0000 C   0  0
   13.0277   -4.0980    0.0000 C   0  0
   12.3103   -3.6950    0.0000 C   0  0
   13.7551   -5.3332    0.0000 N   0  0
   13.7597   -6.1593    0.0000 C   0  0
   14.4738   -6.5652    0.0000 C   0  0
   15.1869   -6.1497    0.0000 C   0  0
   15.1813   -5.3237    0.0000 C   0  0
   14.4626   -4.9133    0.0000 C   0  0
   15.9036   -6.5583    0.0000 C   0  0
   15.9080   -7.3833    0.0000 O   0  0
   16.6158   -6.1420    0.0000 N   0  0
   10.4708   -2.9917    0.0000 O   0  0
   11.2958   -2.9917    0.0000 O   0  0
   10.1787   -6.6000    0.0000 C   0  0
    9.4642   -7.0125    0.0000 C   0  0
    9.4642   -7.8375    0.0000 O   0  0
    8.7497   -8.2500    0.0000 C   0  0
   16.6114   -5.3170    0.0000 C   0  0
   17.3251   -4.9017    0.0000 C   0  0
   17.3210   -4.0775    0.0000 C   0  0
   16.6038   -3.6680    0.0000 C   0  0
   15.8892   -4.0888    0.0000 C   0  0
   15.8968   -4.9116    0.0000 C   0  0
 18 19  1  0
  7  9  1  0
  2  3  1  0
  9 10  1  0
  3  4  1  0
  6 11  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  4  5  1  0
 21 24  1  0
 11 12  1  0
 24 25  2  0
  5  6  1  0
 24 26  1  0
 12 13  2  0
 11 27  2  0
 11 28  2  0
 13 14  1  0
  3 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 26 33  1  0
  7  8  2  0
 33 34  2  0
 16 17  2  0
 34 35  1  0
 17 12  1  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 15 18  1  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00042>
5

$$$$

  SciTegic04021211102D

 27 29  0  0  0  0            999 V2000
    4.2953    0.8127    0.0000 O   0  0
    5.0954    0.5928    0.0000 S   0  0
    4.8842    1.3943    0.0000 O   0  0
    4.3865   -0.6468    0.0000 C   0  0  2  0  0  0
    4.3865   -1.4719    0.0000 C   0  0
    5.0991   -1.8823    0.0000 N   0  0
    5.8118   -1.4719    0.0000 C   0  0
    5.8118   -0.6468    0.0000 C   0  0
    5.0991   -0.2321    0.0000 N   0  0
    3.6720   -1.8875    0.0000 O   0  0
    6.5262   -1.8875    0.0000 O   0  0
    5.0991   -2.7073    0.0000 O   0  0
    3.6702   -0.2384    0.0000 C   0  0
    3.6678    0.5867    0.0000 C   0  0
    2.9564   -0.6510    0.0000 C   0  0
    5.8087    1.0107    0.0000 C   0  0
    6.5242    0.5966    0.0000 C   0  0
    7.2370    1.0138    0.0000 C   0  0
    7.2338    1.8397    0.0000 C   0  0
    6.5119    2.2468    0.0000 C   0  0
    5.8021    1.8315    0.0000 C   0  0
    7.9470    2.2492    0.0000 C   0  0
    8.6606    1.8412    0.0000 C   0  0
    9.3728    2.2551    0.0000 C   0  0
    9.3684    3.0810    0.0000 C   0  0
    8.6460    3.4913    0.0000 C   0  0
    7.9368    3.0709    0.0000 C   0  0
 13 14  1  0
  5  6  1  0
 13 15  1  0
  9  2  1  0
  6  7  1  0
  2 16  1  0
  7  8  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
  5 10  2  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
 21 16  1  0
  7 11  2  0
 22 23  2  0
  6 12  1  0
 23 24  1  0
  2  1  2  0
 24 25  2  0
  4 13  1  1
 25 26  1  0
  4  9  1  0
 26 27  2  0
 27 22  1  0
 19 22  1  0
M  END

><pIC50 value against TTDC00104>
6.61978875828839

><pIC50 value against TTDC00042>
5.4089353929735

$$$$

          11280715312D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    2.4417    0.3333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 23  2  0     0  0
 21 20  1  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 20 22  1  0     0  0
  4  6  1  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDC00042>
6.0783135245164

$$$$

  SciTegic10191216002D

 30 31  0  0  0  0            999 V2000
    6.0458   -5.3375    0.0000 C   0  0
    6.0458   -6.1625    0.0000 C   0  0
    6.7579   -6.5708    0.0000 C   0  0
    7.4699   -6.1625    0.0000 N   0  0
    7.4699   -5.3375    0.0000 C   0  0
    6.7579   -4.9208    0.0000 C   0  0
    6.0375   -4.5083    0.0000 C   0  0
    6.0346   -3.6833    0.0000 O   0  0
    5.3245   -4.9234    0.0000 N   0  0
    7.4667   -4.5042    0.0000 C   0  0
    8.2917   -4.5042    0.0000 S   0  0
    9.1167   -4.5042    0.0000 C   0  0
    8.2917   -3.6792    0.0000 O   0  0
    8.2917   -5.3292    0.0000 O   0  0
    9.5273   -5.2210    0.0000 C   0  0
   10.3515   -5.2213    0.0000 C   0  0
   10.7649   -4.5063    0.0000 C   0  0
   10.3479   -3.7895    0.0000 C   0  0
    9.5251   -3.7926    0.0000 C   0  0
   11.5899   -4.5052    0.0000 O   0  0
   12.0033   -5.2191    0.0000 C   0  0
   11.5918   -5.9341    0.0000 C   0  0
   11.1750   -6.6458    0.0000 C   0  0
   10.7581   -7.3578    0.0000 C   0  0
    4.6086   -4.5134    0.0000 O   0  0
    8.1837   -6.5760    0.0000 C   0  0
    8.1825   -7.4010    0.0000 C   0  0
    8.8988   -6.1646    0.0000 O   0  0
    7.4675   -7.8125    0.0000 C   0  0
    8.8964   -7.8146    0.0000 C   0  0
 12 15  2  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  1  0
  6  7  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
6.07572071393812

><pIC50 value against TTDC00042>
5.24872089601666

$$$$

          03140815512D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    0.9949  -10.3705    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9937   -9.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7122   -9.1342    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4246   -9.5475    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7110   -8.3073    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1430   -9.1381    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1440   -8.3076    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8624   -7.8982    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8613   -7.0713    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4316   -7.8942    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8554   -9.5515    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5930   -9.1730    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5369   -8.2234    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7219   -8.3506    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9146   -8.9586    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3298   -9.5412    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5399  -10.3320    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3361  -10.5482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9150   -9.9629    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7071   -9.1690    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2812   -9.1303    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4372   -9.5397    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1496   -9.1263    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8702   -9.5393    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5825   -9.1260    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3010   -9.5354    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0135   -9.1221    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7073  -10.7839    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7063  -11.6144    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4257  -10.3744    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9879  -12.0238    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  3  5  2  0     0  0
  4  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  7 10  2  0     0  0
  6 11  1  6     0  0
 11 12  1  0     0  0
 12 16  1  0     0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  2 21  2  0     0  0
 21 22  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
 26 27  1  0     0  0
  1 28  1  0     0  0
 28 29  1  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.9100948885606

><pIC50 value against TTDC00042>
5.57511836336893

$$$$

          11280715122D 1   1.00000     0.00000     0

 51 55  0     0  0            999 V2000
    4.7917   -3.3042    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -6.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -3.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4500   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.7000    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28  9  1  0     0  0
 29 32  1  0     0  0
 30 14  1  0     0  0
 31 16  1  0     0  0
 32 40  1  0     0  0
 33 26  1  0     0  0
 34 26  2  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 29  2  0     0  0
 38 29  1  0     0  0
 39 28  1  0     0  0
 40 39  1  0     0  0
 41 30  2  0     0  0
 42 41  1  0     0  0
 43 36  2  0     0  0
 44 33  2  0     0  0
 45 34  1  0     0  0
 46 37  1  0     0  0
 47 38  2  0     0  0
 48 35  1  0     0  0
 49 47  1  0     0  0
 50 45  2  0     0  0
 51 43  1  0     0  0
 44 50  1  0     0  0
 16  7  1  0     0  0
 51 48  2  0     0  0
 49 46  2  0     0  0
 42 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.83863199776503

><pIC50 value against TTDC00042>
6.23657200643706

$$$$

  CDK    9/16/09,9:54

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.6833   -9.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -9.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -8.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412   -9.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9702   -9.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -8.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -7.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8208   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   -7.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018   -7.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383   -6.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5327   -5.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   -5.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -5.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -6.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042   -4.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.71444269099223

><pIC50 value against TTDC00042>
5.77211329538633

$$$$

          11280715312D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.4417    0.3333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3167   -1.3417    0.0000 N   0  3  0  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.1667    0.0000 O   0  5  0  0  0  0           0  0  0
    6.0292   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 22  1  0     0  0
 13  5  2  0     0  0
 14  4  1  0     0  0
 15  4  2  0     0  0
 16  8  1  0     0  0
 17  6  2  0     0  0
 18  7  2  0     0  0
 19  6  1  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 18  1  0     0  0
 25 13  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 12 23  2  0     0  0
  5  7  1  0     0  0
 25 24  2  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00104>
7.11918640771921

><pIC50 value against TTDC00042>
6.28316227670048

$$$$

  SciTegic05161214222D

 28 30  0  0  0  0            999 V2000
   -0.4167  -16.4042    0.0000 O   0  0
    0.3833  -16.6208    0.0000 S   0  0
    0.1710  -15.8197    0.0000 O   0  0
    1.6208  -18.7208    0.0000 O   0  0
    0.7958  -18.7208    0.0000 S   0  0
    1.2083  -19.4353    0.0000 O   0  0
    1.2087  -16.6252    0.0000 C   0  0
    0.1265  -17.4087    0.0000 C   0  0
    0.7955  -17.8958    0.0000 N   0  0
    1.4608  -17.4095    0.0000 C   0  0  2  0  0  0
    2.2454  -17.6645    0.0000 C   0  0
    2.4169  -18.4714    0.0000 O   0  0
    2.8586  -17.1125    0.0000 N   0  0
    3.6432  -17.3675    0.0000 O   0  0
    0.0823  -19.1340    0.0000 C   0  0
   -0.6321  -18.7206    0.0000 C   0  0
   -1.3456  -19.1331    0.0000 C   0  0
   -1.3453  -19.9590    0.0000 C   0  0
   -0.6254  -20.3706    0.0000 C   0  0
    0.0853  -19.9557    0.0000 C   0  0
   -2.0588  -20.3731    0.0000 O   0  0
   -2.7742  -19.9623    0.0000 C   0  0
   -2.7725  -19.1401    0.0000 C   0  0
   -3.4871  -18.7294    0.0000 C   0  0
   -4.2016  -19.1436    0.0000 C   0  0
   -4.1970  -19.9728    0.0000 C   0  0
   -3.4819  -20.3799    0.0000 C   0  0
   -4.9176  -18.7337    0.0000 Cl  0  0
  9  5  1  0
  5 15  1  0
  2  1  2  0
 15 16  2  0
  2  8  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  9 10  1  0
 18 19  1  0
 10  7  1  0
 19 20  2  0
 20 15  1  0
  3  2  2  0
 18 21  1  0
 10 11  1  1
 21 22  1  0
  7  2  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
  5  4  2  0
 24 25  2  0
 11 13  1  0
 25 26  1  0
  6  5  2  0
 26 27  2  0
 27 22  1  0
 13 14  1  0
 25 28  1  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00042>
8.30102999566398

$$$$

  CDK    9/16/09,10:4

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.5918   -2.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955   -0.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -4.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -5.2097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -5.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -5.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -4.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -5.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -5.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -5.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -3.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -3.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -5.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253   -3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983   -4.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -4.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -5.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 12 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6 24  2  0  0  0  0 
 24 20  1  0  0  0  0 
  8 11  2  0  0  0  0 
 14 16  1  0  0  0  0 
 25 26  2  0  0  0  0 
  8  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12  9  1  1  0  0  0 
 27 28  2  0  0  0  0 
 28  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7 29  2  0  0  0  0 
 29 25  1  0  0  0  0 
 13 18  2  0  0  0  0 
 20 26  1  0  0  0  0 
  7  8  1  0  0  0  0 
 25 19  1  0  0  0  0 
 19 21  1  0  0  0  0 
  6  1  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.22184874961636

><pIC50 value against TTDC00042>
5.95860731484178

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    6.0417   -1.7750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5125    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7500   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375    0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1000   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0375   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -0.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5250   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.2292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  6     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
  8 29  1  1     0  0
 27 28  1  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.34678748622466

><pIC50 value against TTDC00042>
6.35654732351381

$$$$

  SciTegic01161211252D

 37 39  0  0  0  0            999 V2000
    2.4911    0.7138    0.0000 C   0  0
    2.8218    1.4719    0.0000 C   0  0
    2.3261    2.1383    0.0000 C   0  0
    1.5076    2.0424    0.0000 C   0  0
    1.6708    0.6212    0.0000 C   0  0
    1.1821    1.2850    0.0000 C   0  0
    0.3997    1.0254    0.0000 C   0  0
    0.4048    0.2010    0.0000 N   0  0
    1.1904   -0.0487    0.0000 C   0  0
   -3.2181   -3.1458    0.0000 C   0  0
   -3.2193   -3.9732    0.0000 C   0  0
   -2.5044   -4.3860    0.0000 C   0  0
   -1.7880   -3.9727    0.0000 C   0  0
   -1.7909   -3.1422    0.0000 C   0  0
   -2.5062   -2.7330    0.0000 C   0  0
   -2.5087   -1.9080    0.0000 S   0  0
   -2.0879   -1.1968    0.0000 N   0  0
   -1.2629   -1.2072    0.0000 C   0  0  1  0  0  0
   -0.8594   -1.9267    0.0000 C   0  0
   -1.2808   -2.6360    0.0000 O   0  0
   -0.0345   -1.9371    0.0000 N   0  0
    0.3691   -2.6567    0.0000 O   0  0
   -3.2292   -1.4917    0.0000 O   0  0
   -3.1000   -2.4875    0.0000 O   0  0
   -2.5046   -5.2110    0.0000 O   0  0
   -0.8415   -0.4979    0.0000 C   0  0
   -0.0166   -0.5082    0.0000 C   0  0
   -3.2192   -5.6234    0.0000 C   0  0
   -3.2194   -6.4484    0.0000 C   0  0
   -3.2250   -7.2708    0.0000 C   0  0
   -3.2306   -8.0958    0.0000 C   0  0
    1.4503   -0.8317    0.0000 O   0  0
   -0.2708    1.5061    0.0000 O   0  0
   -2.4920   -0.4776    0.0000 C   0  0
   -2.0712    0.2320    0.0000 C   0  0
   -2.4754    0.9512    0.0000 C   0  0
   -1.2463    0.2224    0.0000 C   0  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
 10 11  2  0
 16 23  2  0
  1  2  2  0
 16 24  2  0
 11 12  1  0
 12 25  1  0
  5  1  1  0
 18 26  1  6
 12 13  2  0
 26 27  1  0
 27  8  1  0
  2  3  1  0
 25 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  3  0
 14 15  2  0
 30 31  1  0
 15 10  1  0
  9 32  2  0
  3  4  2  0
  7 33  2  0
 15 16  1  0
 17 34  1  0
  6  7  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
  7  8  1  0
 35 37  1  0
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00042>
7.53760200210104

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
    7.0030  -25.0753    0.0000 C   0  0
    6.2868  -25.4867    0.0000 C   0  0
    6.2850  -26.3081    0.0000 C   0  0
    6.9977  -26.7243    0.0000 N   0  0
    7.7139  -26.3129    0.0000 C   0  0
    7.7174  -25.4853    0.0000 C   0  0
    7.7173  -24.6626    0.0000 S   0  0
    8.1297  -23.9481    0.0000 O   0  0
    7.3047  -23.9483    0.0000 O   0  0
    8.4319  -25.0750    0.0000 C   0  0
    8.4307  -25.9023    0.0000 C   0  0
    9.1456  -26.3152    0.0000 C   0  0
    9.8620  -25.9019    0.0000 C   0  0
    9.8591  -25.0713    0.0000 C   0  0
    9.1438  -24.6622    0.0000 C   0  0
   10.5771  -26.3132    0.0000 O   0  0
    6.2884  -24.6630    0.0000 C   0  0
    6.2882  -23.8380    0.0000 O   0  0
    5.5740  -25.0756    0.0000 N   0  0
    4.8594  -24.6633    0.0000 O   0  0
   11.2909  -25.8996    0.0000 C   0  0
   12.0027  -26.3114    0.0000 C   0  0
   12.7160  -25.8985    0.0000 C   0  0
   12.7152  -25.0726    0.0000 C   0  0
   11.9950  -24.6614    0.0000 C   0  0
   11.2847  -25.0767    0.0000 C   0  0
    6.9948  -27.5493    0.0000 C   0  0
    7.7076  -27.9603    0.0000 C   0  0
   13.4285  -24.6580    0.0000 C   0  0
   14.1441  -25.0685    0.0000 C   0  0
   13.4261  -23.8330    0.0000 C   0  0
    6.2797  -27.9608    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
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 23 24  2  0
 12 13  2  0
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 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 24 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 27 32  1  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00042>
6.79860287567955

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    0.9808  -16.5538    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9808  -17.3834    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6952  -17.7958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4142  -17.3834    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4142  -16.5538    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6952  -16.1367    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9762  -15.7243    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4056  -15.7174    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3977  -14.8926    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3923  -14.0652    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5728  -14.8992    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2227  -14.8883    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9739  -14.8993    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.1034  -12.8222    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3836  -12.4124    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.4532  -21.5051    0.0000 C   0  0  0  0  0  0           0  0  0
 10 16  2  0     0  0
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 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
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 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.2572748686953

><pIC50 value against TTDC00042>
5.31425826139774

$$$$

  Mrv0541 04051115152D          

 30 32  0  0  0  0            999 V2000
    1.9412    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0880   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0227    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2314   -3.5391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
7.19382002601611

$$$$

  SciTegic01161211252D

 33 35  0  0  0  0            999 V2000
   16.0270  -20.1556    0.0000 C   0  0
   16.1403  -19.3391    0.0000 C   0  0
   15.4886  -18.8317    0.0000 C   0  0
   14.7214  -19.1465    0.0000 C   0  0
   15.2603  -20.4630    0.0000 C   0  0
   14.6115  -19.9664    0.0000 C   0  0
   13.9387  -20.4300    0.0000 C   0  0
   14.1718  -21.2132    0.0000 N   0  0
   14.9885  -21.2334    0.0000 C   0  0
   15.4567  -21.9127    0.0000 O   0  0
   13.1607  -20.1556    0.0000 O   0  0
   10.5444  -24.5625    0.0000 C   0  0
   10.5432  -25.3898    0.0000 C   0  0
   11.2581  -25.8027    0.0000 C   0  0
   11.9745  -25.3894    0.0000 C   0  0
   11.9716  -24.5588    0.0000 C   0  0
   11.2563  -24.1497    0.0000 C   0  0
   11.2538  -23.3247    0.0000 S   0  0
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   12.9031  -23.3434    0.0000 C   0  0
   12.4817  -24.0527    0.0000 O   0  0
   13.7280  -23.3537    0.0000 N   0  0
   14.1316  -24.0733    0.0000 O   0  0
   10.5333  -22.9083    0.0000 O   0  0
   10.6625  -23.9042    0.0000 O   0  0
   11.2579  -26.6277    0.0000 O   0  0
   12.9210  -21.9146    0.0000 C   0  0
   13.7459  -21.9249    0.0000 C   0  0
   10.5433  -27.0400    0.0000 C   0  0
   10.5431  -27.8650    0.0000 C   0  0
   10.5375  -28.6875    0.0000 C   0  0
   10.5319  -29.5125    0.0000 C   0  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
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 21 22  2  0
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 23 24  1  0
  1  2  1  0
 18 25  2  0
  5  1  2  0
 18 26  2  0
 12 13  2  0
 14 27  1  0
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 20 28  1  6
 13 14  1  0
 28 29  1  0
 29  8  1  0
 27 30  1  0
 14 15  2  0
 30 31  1  0
  3  4  1  0
 31 32  3  0
 15 16  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
8.3767507096021

><pIC50 value against TTDC00042>
8.36653154442041

$$$$

  CDK    5/12/10,14:52
 
 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.4992   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.2047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8719   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3535    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2136    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2  4  1  0  0  0  0 
 14 15  1  0  0  0  0 
  4  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  5  1  6  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 14 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
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 10 23  2  0  0  0  0 
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 24 26  1  0  0  0  0 
 23 13  1  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.82390874094432

><pIC50 value against TTDC00042>
5

$$$$

  CDK    9/16/09,9:54

 46 48  0  0  0  0  0  0  0  0999 V2000
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   14.1760  -24.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7471  -24.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3180  -24.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7471  -24.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8905  -25.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0121  -25.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932  -24.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790  -25.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625  -25.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527  -26.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656  -26.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8793  -26.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1899  -24.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9098  -24.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810  -23.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342  -26.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0239  -26.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7260  -27.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905  -26.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839  -27.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3082  -26.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
 30 33  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 20  1  0  0  0  0 
 34 35  2  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 19 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 30  1  0  0  0  0 
 18 27  1  0  0  0  0 
 33 38  1  0  0  0  0 
 27 17  2  0  0  0  0 
 38 39  1  0  0  0  0 
  4  5  1  0  0  0  0 
 38 40  1  0  0  0  0 
  9 10  1  0  0  0  0 
 35 41  1  0  0  0  0 
 19 20  2  0  0  0  0 
 41 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
 41 43  1  0  0  0  0 
 20 21  1  0  0  0  0 
 37 44  1  0  0  0  0 
  9 11  1  0  0  0  0 
 44 45  1  0  0  0  0 
 21 22  2  0  0  0  0 
 44 46  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00042>
5.50863830616573

$$$$

  CDK    9/16/09,9:54

 41 44  0  0  0  0  0  0  0  0999 V2000
   13.2140    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9285    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4996    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    1.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0705    1.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4996    2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9285    2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    3.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3575    2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    0.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3575    1.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0720    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7865    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0720    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7865   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0966   -0.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6841   -1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8815   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3315   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5829   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3894   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9358   -1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5009    1.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7865    2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5009    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2154    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561    1.1413    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6390    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7646    0.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9315    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9181   -0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2188    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5140    1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4911   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
 30 33  2  0  0  0  0 
 33 37  1  0  0  0  0 
 16 17  1  0  0  0  0 
 36 34  1  0  0  0  0 
 17 20  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 18  1  0  0  0  0 
 36 37  1  0  0  0  0 
 18 27  1  0  0  0  0 
 37 38  2  0  0  0  0 
 27 17  2  0  0  0  0 
 38 39  1  0  0  0  0 
  4  5  1  0  0  0  0 
 39 40  2  0  0  0  0 
  9 10  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 36  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.43179827593301

><pIC50 value against TTDC00042>
5

$$$$

  CDK    9/16/09,9:58

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.8831   -2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -2.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3130   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940   -4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3076   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0218   -4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187   -3.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648   -3.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -2.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -4.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -4.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -4.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -3.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -4.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -4.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -5.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -2.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -2.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -2.7005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -2.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  4  1  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 22  2  0  0  0  0 
  5  2  2  0  0  0  0 
 23 21  1  1  0  0  0 
 23 24  1  0  0  0  0 
  3 11  1  0  0  0  0 
  1  6  2  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  1  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  3  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00042>
5.55284196865778

$$$$

          11280715212D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    3.4292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.6917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8542   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4250    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4250    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4292   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5708   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  2  0     0  0
  8 16  2  0     0  0
  9 14  1  0     0  0
  5 10  1  6     0  0
 11 21  1  0     0  0
 12  4  1  0     0  0
 13  1  2  0     0  0
 14 12  1  0     0  0
 15  4  2  0     0  0
 16 22  1  0     0  0
 17  6  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20  9  1  0     0  0
 21 22  2  0     0  0
 22 31  1  0     0  0
  6 23  1  6     0  0
 24 20  1  0     0  0
 25  8  1  0     0  0
 26 27  1  0     0  0
 12 27  1  1     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 26  1  0     0  0
 32 17  1  0     0  0
 33 17  2  0     0  0
 34 19  1  0     0  0
 35 19  2  0     0  0
 36 23  1  0     0  0
 37 32  2  0     0  0
 38 35  1  0     0  0
 39 34  2  0     0  0
 40 33  1  0     0  0
 41 40  2  0     0  0
 42 38  2  0     0  0
 37 41  1  0     0  0
  7  8  1  0     0  0
 42 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.1249387366083

><pIC50 value against TTDC00042>
6.03151705144607

$$$$

  SciTegic01161211222D

 27 28  0  0  0  0            999 V2000
   -5.1223  -15.3041    0.0000 C   0  0
   -5.1234  -16.1315    0.0000 C   0  0
   -4.4086  -16.5444    0.0000 C   0  0
   -3.6922  -16.1310    0.0000 C   0  0
   -3.6950  -15.3005    0.0000 C   0  0
   -4.4104  -14.8914    0.0000 C   0  0
   -4.4129  -14.0664    0.0000 S   0  0
   -3.9949  -13.3534    0.0000 N   0  0
   -3.1700  -13.3604    0.0000 C   0  0  1  0  0  0
   -2.7635  -14.0783    0.0000 C   0  0
   -3.1820  -14.7893    0.0000 O   0  0
   -1.9385  -14.0853    0.0000 N   0  0
   -1.5321  -14.8032    0.0000 O   0  0
   -5.1333  -13.6500    0.0000 O   0  0
   -5.1333  -14.4708    0.0000 O   0  0
   -4.4088  -17.3694    0.0000 O   0  0
   -5.1234  -17.7817    0.0000 C   0  0
   -4.4014  -12.6355    0.0000 C   0  0
   -3.9829  -11.9245    0.0000 C   0  0
   -3.1596  -11.9330    0.0000 C   0  0
   -2.7411  -11.2228    0.0000 N   0  0
   -3.1477  -10.5039    0.0000 C   0  0
   -3.9769  -10.4996    0.0000 C   0  0
   -4.3916  -11.2103    0.0000 C   0  0
   -2.7514  -12.6494    0.0000 C   0  0
   -1.9265  -12.6564    0.0000 C   0  0
   -2.5417  -11.8458    0.0000 C   0  0
  1  2  2  0
  7 14  2  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  3 16  1  0
  7  8  1  0
 16 17  1  0
  8 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 10 12  1  0
  9 25  1  6
  6  1  1  0
 25 26  1  0
 12 13  1  0
 25 27  1  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00042>
7.63827216398241

$$$$

  CDK    5/12/10,14:52

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.0652  -12.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641  -12.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789  -13.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953  -12.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925  -12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771  -11.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746  -10.8830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542  -10.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708  -11.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014  -10.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -9.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914   -9.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -9.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248   -9.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411   -9.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507  -11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363  -12.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217  -11.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365  -12.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074  -12.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424  -10.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578  -10.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715  -10.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7653   -9.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0493   -9.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4883  -10.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4930  -11.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 19 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 17 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.45593195564972

><pIC50 value against TTDC00042>
7.48148606012211

$$$$

  Mrv0541 04051115152D          

 23 22  0  0  0  0            999 V2000
    0.4242    0.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    1.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.2091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5044   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -0.7263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1961   -1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -0.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1961    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541   -1.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  6  0  0  0
 19  2  1  0  0  0  0
 10  3  2  0  0  0  0
 17  4  1  0  0  0  0
  4 21  2  0  0  0  0
 12  5  1  0  0  0  0
  6  7  1  0  0  0  0
 10  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.38721614328026

><pIC50 value against TTDC00042>
8.73992861201492

$$$$

          11280714482D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
    6.3292   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8125   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -5.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3750   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2542   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -3.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3292   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
  5 10  1  1     0  0
  3 11  1  6     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21 16  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.37161106994969

><pIC50 value against TTDC00042>
7.71444269099223

$$$$

  SciTegic01161211243D

 33 35  0  0  0  0            999 V2000
    5.8193  -21.1247    0.0000 C   0  0
    5.8181  -21.9524    0.0000 C   0  0
    6.5310  -22.3653    0.0000 C   0  0
    7.2504  -21.9518    0.0000 C   0  0
    7.2472  -21.1208    0.0000 C   0  0
    6.5290  -20.7120    0.0000 C   0  0
    6.5252  -19.8870    0.0000 S   0  0
    6.5176  -19.0577    0.0000 N   0  0
    7.3502  -19.8813    0.0000 O   0  0
    5.7003  -19.8970    0.0000 O   0  0
    7.2283  -18.6387    0.0000 C   0  0
    7.9465  -19.0446    0.0000 C   0  0
    8.6571  -18.6255    0.0000 N   0  0
    7.9541  -19.8696    0.0000 O   0  0
    9.3754  -19.0315    0.0000 O   0  0
    5.7994  -18.6518    0.0000 O   0  0
    5.7918  -17.8268    0.0000 C   0  0
    5.0736  -17.4209    0.0000 C   0  0
    6.5024  -17.4078    0.0000 C   0  0
    6.5297  -23.1903    0.0000 C   0  0
    5.8144  -23.6016    0.0000 C   0  0
    5.8131  -24.4266    0.0000 C   0  0
    5.0965  -24.8342    0.0000 C   0  0
    5.0947  -25.6584    0.0000 C   0  0
    5.8090  -26.0729    0.0000 C   0  0
    6.5266  -25.6572    0.0000 C   0  0
    6.5247  -24.8343    0.0000 C   0  0
    5.8095  -26.8942    0.0000 C   0  0
    5.0932  -27.3058    0.0000 C   0  0
    5.0926  -28.1300    0.0000 C   0  0
    5.8074  -28.5436    0.0000 C   0  0
    6.5244  -28.1269    0.0000 C   0  0
    6.5215  -27.3040    0.0000 C   0  0
  7  8  1  0
 16 17  1  0
 17 18  1  0
  7  9  2  0
 17 19  1  0
  4  5  1  0
  3 20  1  0
  7 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  8 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
  1  2  2  0
 12 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 13 15  1  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
  8 16  1  0
 32 33  2  0
 33 28  1  0
 25 28  1  0
M  END

><pIC50 value against TTDC00104>
7.13076828026902

><pIC50 value against TTDC00042>
5.55284196865778

$$$$

  SciTegic01161211222D

 21 21  0  0  0  0            999 V2000
   14.6569   -0.1791    0.0000 C   0  0
   14.6557   -1.0065    0.0000 C   0  0
   15.3706   -1.4194    0.0000 C   0  0
   16.0870   -1.0060    0.0000 C   0  0
   16.0841   -0.1755    0.0000 C   0  0
   15.3688    0.2336    0.0000 C   0  0
   15.3663    1.0586    0.0000 S   0  0
   15.7835    1.7720    0.0000 N   0  0
   16.6085    1.7659    0.0000 C   0  0
   17.0157    1.0483    0.0000 C   0  0
   16.5979    0.3370    0.0000 O   0  0
   17.8407    1.0422    0.0000 N   0  0
   18.2478    0.3247    0.0000 O   0  0
   15.3764    2.4895    0.0000 O   0  0
   15.7941    3.2009    0.0000 C   0  0
   15.3870    3.9184    0.0000 C   0  0
   16.6191    3.1948    0.0000 C   0  0
   14.6458    0.6542    0.0000 O   0  0
   14.6458    1.4750    0.0000 O   0  0
   15.3704   -2.2444    0.0000 O   0  0
   16.0847   -2.6570    0.0000 C   0  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
  7 18  2  0
  8  9  1  0
  7 19  2  0
  4  5  1  0
  3 20  1  0
  9 10  1  0
 20 21  1  0
M  END

><pIC50 value against TTDC00104>
5.30980391997149

><pIC50 value against TTDC00042>
5.02227639471115

$$$$

  SciTegic01161211252D

 29 31  0  0  0  0            999 V2000
    0.5365  -21.3346    0.0000 C   0  0
    0.9578  -20.6262    0.0000 C   0  0
    0.5543  -19.9057    0.0000 C   0  0
   -0.2750  -19.8979    0.0000 C   0  0
   -0.2894  -21.3203    0.0000 C   0  0
   -0.6968  -20.6069    0.0000 C   0  0
   -1.5013  -20.7739    0.0000 C   0  0
   -1.5910  -21.5907    0.0000 N   0  0
   -0.8420  -21.9282    0.0000 C   0  0
   -5.2139  -24.9375    0.0000 C   0  0
   -5.2151  -25.7648    0.0000 C   0  0
   -4.5003  -26.1777    0.0000 C   0  0
   -3.7838  -25.7644    0.0000 C   0  0
   -3.7867  -24.9338    0.0000 C   0  0
   -4.5021  -24.5247    0.0000 C   0  0
   -4.5045  -23.6997    0.0000 S   0  0
   -4.0837  -22.9885    0.0000 N   0  0
   -3.2588  -22.9988    0.0000 C   0  0  1  0  0  0
   -2.8552  -23.7184    0.0000 C   0  0
   -3.2767  -24.4277    0.0000 O   0  0
   -2.0303  -23.7287    0.0000 N   0  0
   -1.6268  -24.4483    0.0000 O   0  0
   -5.2250  -23.2833    0.0000 O   0  0
   -5.0958  -24.2792    0.0000 O   0  0
   -4.5005  -27.0027    0.0000 Br  0  0
   -2.8373  -22.2896    0.0000 C   0  0
   -2.0124  -22.2999    0.0000 C   0  0
   -0.6742  -22.7360    0.0000 O   0  0
   -2.1117  -20.2190    0.0000 O   0  0
 14 15  2  0
 15 10  1  0
  3  4  1  0
 15 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  2  0
 19 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 16 23  2  0
  1  2  1  0
 16 24  2  0
 11 12  1  0
 12 25  1  0
  5  1  2  0
 18 26  1  6
 12 13  2  0
 26 27  1  0
 27  8  1  0
  2  3  2  0
  9 28  2  0
 13 14  1  0
  7 29  2  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00042>
9.04575749056067

$$$$

  Mrv0541 04051115152D          

 34 36  0  0  0  0            999 V2000
   -1.8768    4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    5.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    5.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4643    0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    1.2314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.2207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -0.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -0.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    0.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -0.8019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6616   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    0.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -2.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    6.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -3.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -3.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -4.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -4.8065    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
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 29 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00042>
7.04095860767891

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -4.3986  -14.1396    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3986  -14.9689    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6844  -15.3813    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9655  -14.9689    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9655  -14.1396    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6844  -13.7227    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.4032  -13.3104    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9741  -13.3035    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9820  -12.4788    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.9874  -11.6516    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8066  -12.4854    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1573  -12.4746    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4054  -12.4856    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1162  -13.7247    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8316  -13.3143    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2714  -11.2353    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2765  -10.4089    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9960   -9.9992    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7120  -10.4219    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7034  -11.2469    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0025   -9.1746    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2916   -8.7566    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2980   -7.9319    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3046   -7.1065    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3113   -6.2817    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6855  -16.2061    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4003  -16.6174    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9718  -16.6194    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1094  -16.2006    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8237  -16.6112    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8253  -17.4368    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1065  -17.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3952  -17.4370    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1053  -15.3758    0.0000 N   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  2  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
  6  8  1  0     0  0
 29 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00042>
7.01322826573375

$$$$

  SciTegic01161211252D

 38 41  0  0  0  0            999 V2000
   11.8173    1.3461    0.0000 C   0  0
   12.1354    2.1096    0.0000 C   0  0
   11.6287    2.7677    0.0000 C   0  0
   10.8119    2.6582    0.0000 C   0  0
   10.9986    1.2400    0.0000 C   0  0
   10.4954    1.8928    0.0000 C   0  0
    9.7189    1.6159    0.0000 C   0  0
    9.7423    0.7919    0.0000 N   0  0
   10.5332    0.5596    0.0000 C   0  0
    6.1194   -2.5541    0.0000 C   0  0
    6.1182   -3.3815    0.0000 C   0  0
    6.8331   -3.7944    0.0000 C   0  0
    7.5495   -3.3810    0.0000 C   0  0
    7.5466   -2.5505    0.0000 C   0  0
    6.8313   -2.1414    0.0000 C   0  0
    6.8288   -1.3164    0.0000 S   0  0
    7.2496   -0.6052    0.0000 N   0  0
    8.0746   -0.6155    0.0000 C   0  0  1  0  0  0
    8.4781   -1.3351    0.0000 C   0  0
    8.0567   -2.0443    0.0000 O   0  0
    9.3030   -1.3454    0.0000 N   0  0
    9.7066   -2.0650    0.0000 O   0  0
    6.1083   -0.9000    0.0000 O   0  0
    6.2375   -1.8958    0.0000 O   0  0
    6.8329   -4.6194    0.0000 C   0  0
    6.1185   -5.0289    0.0000 C   0  0
    6.1180   -5.8531    0.0000 C   0  0
    6.8329   -6.2666    0.0000 C   0  0
    7.5498   -5.8499    0.0000 C   0  0
    7.5469   -5.0270    0.0000 C   0  0
    8.4960    0.0938    0.0000 C   0  0
    9.3209    0.0834    0.0000 C   0  0
   10.8104   -0.2174    0.0000 O   0  0
    9.0380    2.0817    0.0000 O   0  0
    8.2596   -4.6115    0.0000 C   0  0
    8.9758   -5.0210    0.0000 F   0  0
    8.2562   -3.7865    0.0000 F   0  0
    8.9708   -4.1917    0.0000 F   0  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
 10 11  2  0
 16 23  2  0
  1  2  2  0
 16 24  2  0
 11 12  1  0
 12 25  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 14 15  2  0
 18 31  1  6
 15 10  1  0
 31 32  1  0
 32  8  1  0
  3  4  2  0
  9 33  2  0
 15 16  1  0
  7 34  2  0
 30 35  1  0
  6  7  1  0
 35 36  1  0
 16 17  1  0
 35 37  1  0
  7  8  1  0
 35 38  1  0
M  END

><pIC50 value against TTDC00104>
6.4089353929735

><pIC50 value against TTDC00042>
5.74472749489669

$$$$

  SciTegic11161115462D

 34 37  0  0  0  0            999 V2000
   -3.1929  -26.8461    0.0000 C   0  0
   -3.9091  -27.2576    0.0000 C   0  0
   -3.9108  -28.0790    0.0000 C   0  0
   -3.1981  -28.4952    0.0000 N   0  0
   -2.4819  -28.0837    0.0000 C   0  0
   -2.4785  -27.2561    0.0000 C   0  0
   -2.4785  -26.4335    0.0000 S   0  0
   -2.0662  -25.7189    0.0000 O   0  0
   -2.8912  -25.7191    0.0000 O   0  0
   -1.7639  -26.8458    0.0000 C   0  0
   -1.7651  -27.6732    0.0000 C   0  0
   -1.0503  -28.0860    0.0000 C   0  0
   -0.3338  -27.6727    0.0000 C   0  0
   -0.3367  -26.8422    0.0000 C   0  0
   -1.0521  -26.4330    0.0000 C   0  0
    0.3813  -28.0841    0.0000 O   0  0
   -3.9074  -26.4338    0.0000 C   0  0
   -3.9076  -25.6088    0.0000 O   0  0
   -4.6218  -26.8465    0.0000 N   0  0
   -5.3364  -26.4341    0.0000 O   0  0
    1.0951  -27.6704    0.0000 C   0  0
    1.8069  -28.0823    0.0000 C   0  0
    1.7992  -26.4322    0.0000 C   0  0
    1.0888  -26.8475    0.0000 C   0  0
    2.5164  -26.8415    0.0000 C   0  0
    2.5231  -27.6654    0.0000 C   0  0
    3.2282  -26.4244    0.0000 O   0  0
   -3.2010  -29.3202    0.0000 C   0  0
    3.9453  -26.8322    0.0000 C   0  0
    4.6571  -26.4150    0.0000 F   0  0
    3.9507  -27.6571    0.0000 F   0  0
    4.6542  -27.2417    0.0000 F   0  0
   -3.6110  -30.0321    0.0000 C   0  0
   -2.7860  -30.0350    0.0000 C   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 33 28  1  0
 34 33  1  0
 28 34  1  0
 10  7  1  0
  7  1  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
8.33724216831843

$$$$

          03140815512D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    7.0660   -8.4871    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0660   -9.3126    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7844   -9.7181    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4932   -9.3126    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4932   -8.4871    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7844   -8.0716    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0655   -7.6562    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0620   -6.8350    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3460   -8.0746    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6322   -7.6624    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7844  -10.5437    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4989   -7.6559    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2192   -8.0661    0.0000 S   0  0  3  0  0  0           0  0  0
    9.9375   -8.4760    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6308   -7.3420    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8128   -8.7886    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9373   -9.3019    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6502   -9.7117    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3668   -9.2968    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3610   -8.4674    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6429   -8.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0820   -9.7061    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0860  -10.5318    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8012  -10.9410    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5158  -11.3533    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2259  -11.7610    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0666  -10.9565    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3565  -10.5444    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6439  -10.9565    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6434  -11.7832    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3621  -12.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0716  -11.7811    0.0000 C   0  0  0  0  0  0           0  0  0
 13 16  2  0     0  0
  7  9  1  0     0  0
 14 17  2  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
  9 10  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  3 11  1  0     0  0
 20 21  2  0     0  0
 21 14  1  0     0  0
  5  6  1  0     0  0
 19 22  1  0     0  0
  6  7  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  6 12  1  0     0  0
 24 25  3  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 11 27  1  0     0  0
  1  6  1  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  7  8  2  0     0  0
 29 30  2  0     0  0
 13 15  2  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.8153085691824

><pIC50 value against TTDC00042>
5.36451625318509

$$$$

          11280715442D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
   -0.9583    0.8833    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9458    1.7000    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2333    2.1083    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4792    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917    2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542    2.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    3.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2333   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9583   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9042    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  6     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7 15  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
  3 13  1  1     0  0
 14  2  1  0     0  0
 15 21  1  0     0  0
 16  3  1  0     0  0
 17  7  1  0     0  0
 18 30  1  0     0  0
 19  5  2  0     0  0
 20  5  1  0     0  0
 21 24  1  0     0  0
 22 25  1  0     0  0
 23  6  1  0     0  0
 24 26  1  0     0  0
 25 17  2  0     0  0
 26 20  2  0     0  0
 27 19  1  0     0  0
 28 22  1  0     0  0
 29 12  1  0     0  0
 30 14  1  0     0  0
 27 24  2  0     0  0
 16 18  1  0     0  0
 10 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00042>
6.82390874094432

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    6.3917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8333   -2.7875    0.0000 N   0  3  0  0  0  0           0  0  0
    1.8667   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.5250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0083   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    0.6292   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -3.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8625   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  7  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12 21  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 10  1  0     0  0
 18  2  2  0     0  0
 19 11  1  0     0  0
 20  8  2  0     0  0
 21 24  1  0     0  0
 22 23  2  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
  9 25  1  6     0  0
 26 15  1  0     0  0
 27 15  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
 29 30  1  0     0  0
  3 10  2  0     0  0
 22 12  1  0     0  0
M  CHG  2   2   1  16  -1
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00042>
6.53760200210104

$$$$

          11280714482D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    6.1167   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6417   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1625   -6.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5625   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -6.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -7.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2000   -6.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -7.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5917   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  8  1  0     0  0
  4 10  1  6     0  0
 11  1  2  0     0  0
  2 12  1  1     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  9  2  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18 16  1  0     0  0
 19  8  2  0     0  0
  7 20  1  6     0  0
 21 19  1  0     0  0
 22  9  1  0     0  0
 23 12  1  0     0  0
 24 21  2  0     0  0
 25 15  1  0     0  0
 26 17  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 29  1  0     0  0
 24 15  1  0     0  0
 25 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00042>
8.68193666503724

$$$$

          11280715122D 1   1.00000     0.00000     0

 54 59  0     0  0            999 V2000
    8.6250   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.9125   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4792   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0125   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0542   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -0.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9125   -3.0375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4792   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7792   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3917   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 19  1  0     0  0
 17  1  1  0     0  0
 18  5  1  0     0  0
 19 10  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 18  2  0     0  0
 24 21  2  0     0  0
 25  3  2  0     0  0
 26 22  2  0     0  0
 27  6  2  0     0  0
 28 13  1  0     0  0
 29 11  2  0     0  0
 30 17  2  0     0  0
 31  4  1  0     0  0
 32  3  1  0     0  0
 33 17  1  0     0  0
 34 18  1  0     0  0
 35 26  1  0     0  0
 36 14  1  0     0  0
 37 28  1  0     0  0
 38 42  1  0     0  0
 39 36  1  0     0  0
 40 21  1  0     0  0
 41 24  1  0     0  0
 42 39  1  0     0  0
 43 37  2  0     0  0
 44 37  1  0     0  0
 45 38  1  0     0  0
 46 38  2  0     0  0
 47 40  2  0     0  0
 48 47  1  0     0  0
 49 46  1  0     0  0
 50 43  1  0     0  0
 51 44  2  0     0  0
 52 45  2  0     0  0
 53 49  2  0     0  0
 54 51  1  0     0  0
 24 16  1  0     0  0
 48 41  2  0     0  0
 52 53  1  0     0  0
 54 50  2  0     0  0
  5  9  2  0     0  0
 26 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00042>
7.49485002168009

$$$$

          11280715122D 1   1.00000     0.00000     0

 59 63  0     0  0            999 V2000
    7.8917   -4.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3250   -3.6417    0.0000 P   0  0  3  0  0  0           0  0  0
    7.1792   -3.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9000   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4375   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1167   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3250   -4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -3.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0542   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  5  1  0     0  0
 19 18  2  0     0  0
 20  2  2  0     0  0
 21  4  2  0     0  0
 22  6  1  0     0  0
 23  9  2  0     0  0
 24 15  2  0     0  0
 25 12  2  0     0  0
 26 15  1  0     0  0
 27 16  1  0     0  0
 28  3  1  0     0  0
 29  2  1  0     0  0
 30 12  1  0     0  0
 31  8  1  0     0  0
 32 26  1  0     0  0
 33 22  1  0     0  0
 34 32  1  0     0  0
 35 40  1  0     0  0
 36 31  1  0     0  0
 37 18  1  0     0  0
 38 27  1  0     0  0
 39 19  1  0     0  0
 40 36  1  0     0  0
 41 33  1  0     0  0
 42 33  2  0     0  0
 43 34  2  0     0  0
 44 34  1  0     0  0
 45 35  2  0     0  0
 46 35  1  0     0  0
 47 38  1  0     0  0
 48 38  1  0     0  0
 49 37  2  0     0  0
 50 49  1  0     0  0
 51 46  2  0     0  0
 52 45  1  0     0  0
 53 42  1  0     0  0
 54 43  1  0     0  0
 55 44  2  0     0  0
 56 41  2  0     0  0
 57 55  1  0     0  0
 58 53  2  0     0  0
 59 51  1  0     0  0
 11 19  1  0     0  0
 39 50  2  0     0  0
 52 59  2  0     0  0
 56 58  1  0     0  0
 54 57  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00042>
7.27572413039921

$$$$

  SciTegic01161211243D

 30 31  0  0  0  0            999 V2000
   14.3260   -8.9650    0.0000 C   0  0
   14.3246   -9.7925    0.0000 C   0  0
   15.0377  -10.2055    0.0000 C   0  0
   15.7569   -9.7921    0.0000 C   0  0
   15.7538   -8.9609    0.0000 C   0  0
   15.0357   -8.5522    0.0000 C   0  0
   15.0366  -11.0256    0.0000 C   0  0
   14.3198  -11.4363    0.0000 C   0  0
   14.3180  -12.2605    0.0000 C   0  0
   15.0324  -12.6750    0.0000 C   0  0
   15.7499  -12.2593    0.0000 C   0  0
   15.7481  -11.4364    0.0000 C   0  0
   15.0317   -7.7272    0.0000 S   0  0
   15.0241   -6.8979    0.0000 N   0  0
   15.8567   -7.7214    0.0000 O   0  0
   14.2068   -7.7372    0.0000 O   0  0
   15.7348   -6.4789    0.0000 C   0  0
   16.4530   -6.8848    0.0000 C   0  0
   17.1637   -6.4658    0.0000 N   0  0
   16.4606   -7.7098    0.0000 O   0  0
   17.8819   -6.8717    0.0000 O   0  0
   14.3059   -6.4920    0.0000 O   0  0
   14.2983   -5.6670    0.0000 C   0  0
   13.5802   -5.2611    0.0000 C   0  0
   15.0091   -5.2480    0.0000 C   0  0
   15.0322  -13.5000    0.0000 O   0  0
   14.3175  -13.9122    0.0000 C   0  0
   14.3173  -14.7372    0.0000 C   0  0
   13.6027  -15.1495    0.0000 C   0  0
   13.6024  -15.9745    0.0000 C   0  0
  3  4  2  0
 13 15  2  0
  7  8  2  0
 13 16  2  0
 14 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 18 20  2  0
  2  3  1  0
 19 21  1  0
 10 11  1  0
 14 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 23 25  1  0
  3  7  1  0
 10 26  1  0
  6  1  1  0
 26 27  1  0
  6 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
8.25963731050576

><pIC50 value against TTDC00042>
5.25963731050576

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   11.9929  -18.8273    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7039  -18.4089    0.0000 C   0  0  1  0  0  0           0  0  0
   12.6970  -17.5839    0.0000 C   0  0  3  0  0  0           0  0  0
   13.4080  -17.1654    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9791  -17.1774    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4218  -18.8154    0.0000 P   0  0  3  0  0  0           0  0  0
   14.0042  -19.3958    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9207  -18.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9258  -19.4746    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2750  -18.4208    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5583  -18.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8660  -19.1373    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6857  -17.7053    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5600  -17.1762    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8442  -16.7638    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1276  -17.1782    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1314  -18.0094    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8478  -18.4181    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4121  -16.7676    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4122  -15.9383    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6975  -15.5278    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9831  -15.9423    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9880  -16.7715    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7033  -17.1783    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6957  -14.7028    0.0000 F   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00042>
6.74472749489669

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
    8.9125    1.4000    0.0000 C   0  0
    8.1958    0.9917    0.0000 C   0  0
    8.1912    0.1714    0.0000 C   0  0
    8.9014   -0.2467    0.0000 O   0  0
    9.6181    0.1616    0.0000 C   0  0
    9.6245    0.9881    0.0000 C   0  0
   10.3444    1.4000    0.0000 C   0  0
   10.3432    0.5727    0.0000 C   0  0
   11.0581    0.1598    0.0000 C   0  0
   11.7745    0.5731    0.0000 C   0  0
   11.7716    1.4037    0.0000 C   0  0
   11.0563    1.8128    0.0000 C   0  0
   12.4873    0.1580    0.0000 N   0  0
   12.4866   -0.6680    0.0000 C   0  0
   13.1976   -1.0792    0.0000 C   0  0
   13.9139   -0.6691    0.0000 N   0  0
   13.9146    0.1568    0.0000 C   0  0
   13.1990    0.5727    0.0000 C   0  0
   14.6236   -1.0791    0.0000 C   0  0
   14.6204   -1.9052    0.0000 C   0  0
   15.3331   -2.3192    0.0000 C   0  0
   16.0495   -1.9083    0.0000 C   0  0
   16.0487   -1.0790    0.0000 C   0  0
   15.3354   -0.6687    0.0000 C   0  0
    9.6298    1.8124    0.0000 S   0  0
    8.2009    1.8120    0.0000 C   0  0
    7.4865    1.3994    0.0000 N   0  0
    8.2007    2.6370    0.0000 O   0  0
    6.7719    1.8117    0.0000 O   0  0
    9.0417    2.4000    0.0000 O   0  0
   10.2125    2.4000    0.0000 O   0  0
   16.7636   -2.3214    0.0000 Cl  0  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
M  END

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDC00042>
5.30102999566398

$$$$

  SciTegic11081110012D

 29 31  0  0  0  0            999 V2000
    0.3296  -19.9924    0.0000 S   0  0
    0.3242  -20.8174    0.0000 O   0  0
    1.0419  -20.4116    0.0000 O   0  0
    1.5697  -19.2855    0.0000 C   0  0
    1.1524  -19.9976    0.0000 C   0  0
    1.5546  -20.7132    0.0000 C   0  0
    2.3800  -20.7229    0.0000 O   0  0
    2.8015  -20.0107    0.0000 C   0  0
    2.3935  -19.2888    0.0000 C   0  0
   -1.7289  -19.2665    0.0000 C   0  0
   -2.1435  -19.9796    0.0000 C   0  0
   -1.7390  -20.6933    0.0000 C   0  0
   -0.9142  -20.7001    0.0000 C   0  0
   -0.4955  -19.9871    0.0000 N   0  0
   -0.9057  -19.2671    0.0000 C   0  0
    0.7447  -19.2801    0.0000 C   0  0
    1.9890  -18.5731    0.0000 N   0  0
    2.8140  -18.5785    0.0000 O   0  0
    1.5790  -17.8595    0.0000 C   0  0
    1.9983  -17.1471    0.0000 O   0  0
   -2.9685  -19.9750    0.0000 C   0  0
   -3.3792  -19.2577    0.0000 C   0  0
   -4.2042  -19.2531    0.0000 C   0  0
   -4.6110  -18.5384    0.0000 C   0  0
   -5.4272  -18.5334    0.0000 C   0  0
   -5.8537  -19.2468    0.0000 C   0  0
   -5.4395  -19.9665    0.0000 C   0  0
   -4.6167  -19.9679    0.0000 N   0  0
   -4.1962  -17.8299    0.0000 C   0  0
 14 15  1  0
 14  1  1  0
  6  7  1  0
  1 16  1  0
 16  4  1  0
  7  8  1  0
  4 17  1  0
  8  9  1  0
 17 18  1  0
 10 11  1  0
 17 19  1  0
  1  3  2  0
 19 20  2  0
  4  5  1  0
 11 21  1  0
 21 22  1  0
  2  1  2  0
 22 23  1  0
  4  9  1  0
 23 24  2  0
  5  6  1  0
 24 25  1  0
 10 15  1  0
 25 26  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
 24 29  1  0
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00042>
5.53760200210104

$$$$

          11280714482D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    4.2000   -5.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -5.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -5.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6417   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7167   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1625   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
  3 10  1  6     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
  6 15  1  1     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 23  1  0     0  0
 22 25  1  0     0  0
 23 22  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 20  1  0     0  0
 27 16  1  0     0  0
 28 17  2  0     0  0
 29 28  1  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00042>
7.75448733218585

$$$$

          11280714482D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
    6.3292   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8125   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -5.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3750   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2542   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -5.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8917   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -3.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8917   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
  5 10  1  1     0  0
 11  6  2  0     0  0
  3 12  1  6     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 12  1  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.07572071393812

><pIC50 value against TTDC00042>
8.63827216398241

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.5389   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.4003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    0.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -0.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    3.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 13 21  1  0  0  0  0 
 12 13  2  0  0  0  0 
 24 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.01322826573375

><pIC50 value against TTDC00042>
6.14874165128093

$$$$

  SciTegic04021211102D

 23 24  0  0  0  0            999 V2000
   -2.3257    1.0696    0.0000 O   0  0
   -1.5255    0.8540    0.0000 S   0  0
   -1.7369    1.6553    0.0000 O   0  0
   -2.2344   -0.3855    0.0000 C   0  0  2  0  0  0
   -2.2344   -1.2105    0.0000 C   0  0
   -1.5219   -1.6209    0.0000 N   0  0
   -0.8094   -1.2105    0.0000 C   0  0
   -0.8094   -0.3855    0.0000 C   0  0
   -1.5219    0.0291    0.0000 N   0  0
   -2.9489   -1.6261    0.0000 O   0  0
   -0.0949   -1.6261    0.0000 O   0  0
   -1.5219   -2.4458    0.0000 O   0  0
   -2.9507    0.0228    0.0000 C   0  0
   -2.9531    0.8478    0.0000 C   0  0
   -3.6603   -0.3897    0.0000 C   0  0
   -0.8124    1.2717    0.0000 C   0  0
   -0.0969    0.8577    0.0000 C   0  0
    0.6158    1.2748    0.0000 C   0  0
    0.6125    2.1007    0.0000 C   0  0
   -0.1093    2.5077    0.0000 C   0  0
   -0.8190    2.0924    0.0000 C   0  0
    1.3252    2.5152    0.0000 O   0  0
    2.0383    2.1089    0.0000 C   0  0
  6 12  1  0
  2  1  2  0
  4 13  1  1
  4  9  1  0
 13 14  1  0
  5  6  1  0
 13 15  1  0
  9  2  1  0
  6  7  1  0
  2 16  1  0
  7  8  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
  5 10  2  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
 21 16  1  0
  7 11  2  0
 19 22  1  0
 22 23  1  0
M  END

><pIC50 value against TTDC00104>
5.92081875395237

><pIC50 value against TTDC00042>
5.65757731917779

$$$$

  SciTegic05061116452D

 27 29  0  0  0  0            999 V2000
    9.8148   -2.5748    0.0000 C   0  0
    9.8137   -3.4020    0.0000 C   0  0
   10.5280   -3.8148    0.0000 C   0  0
   11.2438   -3.4016    0.0000 C   0  0
   11.2412   -2.5715    0.0000 C   0  0
   10.5264   -2.1620    0.0000 C   0  0
   11.9543   -2.1565    0.0000 O   0  0
   12.6701   -2.5666    0.0000 C   0  0
   12.6685   -3.3891    0.0000 C   0  0
   13.3835   -3.7991    0.0000 C   0  0
   14.0975   -3.3841    0.0000 C   0  0
   14.0921   -2.5548    0.0000 C   0  0
   13.3765   -2.1486    0.0000 C   0  0
   14.8140   -3.7932    0.0000 S   0  0
   15.5265   -3.3774    0.0000 C   0  0
   16.2429   -3.7864    0.0000 C   0  0
   16.6590   -4.4963    0.0000 S   0  0
   17.0682   -3.7798    0.0000 C   0  0
   14.4014   -4.5077    0.0000 O   0  0
   15.2265   -4.5077    0.0000 O   0  0
    9.0989   -3.8139    0.0000 O   0  0
    8.3848   -3.4007    0.0000 S   0  0
    7.6699   -3.8126    0.0000 C   0  0
    7.9723   -2.6862    0.0000 O   0  0
    8.7973   -2.6862    0.0000 O   0  0
    6.9558   -3.3995    0.0000 C   0  0
    6.2410   -3.8114    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 14 19  2  0
 14 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 23 26  1  0
  1  2  2  0
 26 27  1  0
M  END

><pIC50 value against TTDC00104>
7.46852108295774

><pIC50 value against TTDC00042>
6.61978875828839

$$$$

          11280715112D 1   1.00000     0.00000     0

 45 48  0     0  0            999 V2000
    4.7917   -1.9375    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -2.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -1.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4500   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -0.5167    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5292   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5 11  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  1  0     0  0
 20  6  2  0     0  0
 21  7  2  0     0  0
 22 13  2  0     0  0
 23  7  1  0     0  0
 24  1  1  0     0  0
 25 13  1  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 26  1  0     0  0
 29 14  1  0     0  0
 30 19  1  0     0  0
 31 16  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 28  2  0     0  0
 36 30  1  0     0  0
 37 30  1  0     0  0
 38 29  2  0     0  0
 39 38  1  0     0  0
 40 33  2  0     0  0
 41 32  1  0     0  0
 42 35  1  0     0  0
 43 34  2  0     0  0
 44 42  2  0     0  0
 45 40  1  0     0  0
 45 41  2  0     0  0
 16  8  1  0     0  0
 44 43  1  0     0  0
 39 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69464863055338

><pIC50 value against TTDC00042>
6.71669877129645

$$$$

          11280714482D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    6.3292   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8125   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -5.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3750   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7750   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
  3 10  1  6     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
  6 17  1  1     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 16  1  0     0  0
 21 12  1  0     0  0
 22 15  2  0     0  0
 23 15  1  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 23  2  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
 29 26  1  0     0  0
 24 28  1  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDC00042>
8.07058107428571

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
    0.5328   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -4.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2473    0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.3111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1817    2.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8961    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6433    3.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00042>
7.10237290870956

$$$$

  SciTegic10191216002D

 37 39  0  0  0  0            999 V2000
    4.4917  -17.3625    0.0000 C   0  0
    4.4917  -18.1875    0.0000 C   0  0
    5.2037  -18.5958    0.0000 C   0  0
    5.9157  -18.1875    0.0000 N   0  0
    5.9157  -17.3625    0.0000 C   0  0
    5.2037  -16.9458    0.0000 C   0  0
    4.4833  -16.5333    0.0000 C   0  0
    4.4804  -15.7083    0.0000 O   0  0
    3.7703  -16.9484    0.0000 N   0  0
    5.9125  -16.5292    0.0000 C   0  0
    6.7375  -16.5292    0.0000 S   0  0
    7.5625  -16.5292    0.0000 C   0  0
    6.7375  -15.7042    0.0000 O   0  0
    6.7375  -17.3542    0.0000 O   0  0
    7.9731  -17.2460    0.0000 C   0  0
    8.7974  -17.2463    0.0000 C   0  0
    9.2107  -16.5313    0.0000 C   0  0
    8.7938  -15.8145    0.0000 C   0  0
    7.9709  -15.8176    0.0000 C   0  0
   10.0357  -16.5302    0.0000 O   0  0
   10.4491  -17.2441    0.0000 C   0  0
   10.0376  -17.9591    0.0000 C   0  0
    9.6208  -18.6708    0.0000 C   0  0
    9.2039  -19.3828    0.0000 C   0  0
    3.0544  -16.5384    0.0000 O   0  0
    6.6296  -18.6010    0.0000 C   0  0
    6.6284  -19.4260    0.0000 C   0  0
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    6.6250  -21.8994    0.0000 C   0  0
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    4.4816  -22.3116    0.0000 C   0  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
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 20 21  1  0
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 23 24  1  0
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 11 13  2  0
 26 27  1  0
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 11 14  2  0
 27 29  2  0
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 29 30  1  0
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 31 32  1  0
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 32 33  2  0
 33 27  1  0
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 31 34  1  0
 16 17  2  0
 34 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00104>
6.0268721464003

><pIC50 value against TTDC00042>
5.48280410205003

$$$$

  CDK    9/16/09,9:54

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.2603   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603   -2.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -2.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4037   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8327   -3.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182   -2.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -2.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2616   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9761   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6896   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4035   -2.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4040   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6845   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8643   -2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6737    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667    1.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458   -3.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -2.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  4  9  1  0  0  0  0 
 15 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  9 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 22 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 22  1  0  0  0  0 
 14 15  2  0  0  0  0 
 27 30  1  0  0  0  0 
  6  8  2  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.59687947882418

><pIC50 value against TTDC00042>
7.0467236633327

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
   17.1571  -20.5461    0.0000 C   0  0
   16.4409  -20.9576    0.0000 C   0  0
   16.4392  -21.7790    0.0000 C   0  0
   17.1519  -22.1952    0.0000 N   0  0
   17.8681  -21.7837    0.0000 C   0  0
   17.8715  -20.9561    0.0000 C   0  0
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   17.4588  -19.4191    0.0000 O   0  0
   18.5861  -20.5458    0.0000 C   0  0
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   20.0133  -20.5422    0.0000 C   0  0
   19.2979  -20.1330    0.0000 C   0  0
   20.7313  -21.7841    0.0000 O   0  0
   16.4426  -20.1338    0.0000 C   0  0
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   15.0136  -20.1341    0.0000 O   0  0
   21.4451  -21.3704    0.0000 C   0  0
   22.1569  -21.7823    0.0000 C   0  0
   22.8702  -21.3693    0.0000 C   0  0
   22.8694  -20.5434    0.0000 C   0  0
   22.1492  -20.1322    0.0000 C   0  0
   21.4388  -20.5475    0.0000 C   0  0
   17.1490  -23.0202    0.0000 C   0  0
   17.8618  -23.4311    0.0000 C   0  0
   18.5747  -23.8463    0.0000 C   0  0
   23.5826  -20.1289    0.0000 C   0  0
   24.2983  -20.5393    0.0000 C   0  0
   23.5802  -19.3039    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
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 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  3  0
 15 10  1  0
 24 30  1  0
 30 31  1  0
 13 16  1  0
 30 32  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00042>
7.26841123481326

$$$$

  CDK    9/16/09,9:57

 52 55  0  0  0  0  0  0  0  0999 V2000
    7.7166   -5.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398   -5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506   -4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -4.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809   -4.9165    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7756   -4.9124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   -4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7776   -5.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743   -4.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0090   -4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339   -4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -3.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500   -4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5929   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019   -2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8198   -2.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873   -1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605   -2.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1801   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8468   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0009    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4273   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4858    3.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7293    3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1575    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    3.2920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0679   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4769   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4839   -4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750   -4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4910   -5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841   -6.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180   -5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019   -2.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0608   -2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7108   -2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5358   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2948   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2877    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6939    0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600    0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9518   -2.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9448   -1.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 45 52  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.71669877129645

><pIC50 value against TTDC00042>
6.85387196432176

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
   17.5155  -26.0461    0.0000 C   0  0
   16.7993  -26.4576    0.0000 C   0  0
   16.7975  -27.2790    0.0000 C   0  0
   17.5102  -27.6952    0.0000 N   0  0
   18.2264  -27.2837    0.0000 C   0  0
   18.2299  -26.4561    0.0000 C   0  0
   18.2298  -25.6335    0.0000 S   0  0
   18.6422  -24.9189    0.0000 O   0  0
   17.8172  -24.9191    0.0000 O   0  0
   18.9444  -26.0458    0.0000 C   0  0
   18.9432  -26.8732    0.0000 C   0  0
   19.6581  -27.2860    0.0000 C   0  0
   20.3745  -26.8727    0.0000 C   0  0
   20.3716  -26.0422    0.0000 C   0  0
   19.6563  -25.6330    0.0000 C   0  0
   21.0896  -27.2841    0.0000 O   0  0
   16.8009  -25.6338    0.0000 C   0  0
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   21.8034  -26.8704    0.0000 C   0  0
   22.5152  -27.2823    0.0000 C   0  0
   23.2285  -26.8693    0.0000 C   0  0
   23.2277  -26.0434    0.0000 C   0  0
   22.5075  -25.6322    0.0000 C   0  0
   21.7972  -26.0475    0.0000 C   0  0
   17.5073  -28.5202    0.0000 C   0  0
   18.2201  -28.9311    0.0000 C   0  0
   23.9410  -25.6289    0.0000 O   0  0
   24.6566  -26.0393    0.0000 C   0  0
   18.2206  -29.7561    0.0000 O   0  0
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 16 21  1  0
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 11 12  1  0
 22 23  1  0
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 23 24  2  0
 12 13  2  0
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 13 14  1  0
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 27 28  1  0
 14 15  2  0
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 29 30  1  0
 28 31  1  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 30 33  1  0
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 30 34  1  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00042>
7.58838029403677

$$$$

  CDK    9/16/09,9:54

 29 30  0  0  0  0  0  0  0  0999 V2000
    9.5375  -18.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520  -17.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664  -18.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520  -16.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809  -17.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3954  -18.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8243  -18.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7895  -12.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
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 17 18  1  0  0  0  0 
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 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
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 17 20  1  0  0  0  0 
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 20 21  1  0  0  0  0 
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 21 22  2  0  0  0  0 
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 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
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 26 21  1  0  0  0  0 
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  3 27  1  6  0  0  0 
 11 14  2  0  0  0  0 
 27 28  1  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00042>
8.4089353929735

$$$$

  Mrv0541 04051115152D          

 36 38  0  0  0  0            999 V2000
   -1.1901    6.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    5.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4756    4.8767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11  9  2  0  0  0  0
 10  9  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00042>
6.03857890593355

$$$$

  CDK    9/16/09,9:54

 44 47  0  0  0  0  0  0  0  0999 V2000
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    8.4111   -8.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
 30 33  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 20  1  0  0  0  0 
 34 35  2  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 19 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 30  1  0  0  0  0 
 18 27  1  0  0  0  0 
 35 38  1  0  0  0  0 
 27 17  2  0  0  0  0 
 38 39  1  0  0  0  0 
  4  5  1  0  0  0  0 
 39 40  2  0  0  0  0 
  9 10  1  0  0  0  0 
 40 41  1  0  0  0  0 
 19 20  2  0  0  0  0 
 41 42  2  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
 20 21  1  0  0  0  0 
 43 44  2  0  0  0  0 
 44 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.34678748622466

><pIC50 value against TTDC00042>
5.55284196865778

$$$$

          05140812122D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -5.2530   -4.0052    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5379   -3.6060    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8227   -4.0052    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5379   -2.8124    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9683   -3.6060    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1152   -4.4181    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.4133   -3.2879    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2323   -4.7223    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4040   -4.8310    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5306   -5.1318    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7024   -3.7028    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4081   -5.6543    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7011   -6.0671    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9855   -5.6612    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9815   -4.8379    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6930   -4.4205    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2765   -6.0747    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2830   -6.9016    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4288   -7.3188    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1475   -6.9104    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -6.0803    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4377   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8663   -5.6692    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8569   -7.3267    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8515   -8.1536    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5638   -8.5699    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2819   -8.1605    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2833   -7.3304    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5705   -6.9179    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9991   -6.9185    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7137   -7.3324    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4294   -6.9205    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1440   -7.3344    0.0000 O   0  0  0  0  0  0           0  0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
  1  5  1  0     0  0
 18 19  1  0     0  0
  6 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  6 11  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 12  1  0     0  0
 21 23  1  0     0  0
  3  6  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
  3  7  1  0     0  0
 25 26  1  0     0  0
  2  4  2  0     0  0
 26 27  2  0     0  0
  3  8  1  0     0  0
 27 28  1  0     0  0
  9 16  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 20 24  1  0     0  0
 12 13  1  0     0  0
 28 30  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.58169870868026

><pIC50 value against TTDC00042>
5.76700388960785

$$$$

  SciTegic11161111432D

 29 31  0  0  0  0            999 V2000
    7.2678   -2.6575    0.0000 S   0  0
    6.8091   -3.3441    0.0000 C   0  0
    6.0145   -3.1221    0.0000 N   0  0
    5.9822   -2.2981    0.0000 C   0  0  1  0  0  0
    6.7533   -2.0105    0.0000 C   0  0
    5.2530   -1.9135    0.0000 C   0  0
    5.2673   -1.0855    0.0000 O   0  0
    4.5313   -2.3106    0.0000 N   0  0
    3.8225   -1.8881    0.0000 O   0  0
    5.3716   -3.6307    0.0000 S   0  0
    5.3892   -4.4572    0.0000 C   0  0
    4.7314   -4.9551    0.0000 C   0  0
    5.0033   -5.7334    0.0000 C   0  0
    5.8264   -5.7183    0.0000 C   0  0
    6.0678   -4.9276    0.0000 S   0  0
    6.3244   -6.3761    0.0000 C   0  0
    6.8223   -7.0339    0.0000 C   0  0
    7.3202   -7.6917    0.0000 C   0  0
    7.0017   -8.4501    0.0000 C   0  0
    7.4996   -9.1079    0.0000 C   0  0
    8.3160   -9.0073    0.0000 C   0  0
    8.6379   -8.2463    0.0000 C   0  0
    8.1399   -7.5885    0.0000 C   0  0
    8.8139   -9.6651    0.0000 C   0  0
    4.7834   -3.0417    0.0000 O   0  0
    4.5709   -3.8417    0.0000 O   0  0
    8.4931  -10.4252    0.0000 C   0  0
    8.9910  -11.0830    0.0000 C   0  0
    8.6703  -11.8431    0.0000 C   0  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  4  6  1  6
  8  9  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
 10 11  1  0
 16 17  3  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 21 24  1  0
 17 18  1  0
 14 16  1  0
  3 10  1  0
 10 25  2  0
  1  2  1  0
 10 26  2  0
 24 27  1  0
  2  3  1  0
 27 28  1  0
  3  4  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00042>
5.79588001734407

$$$$

          11280715202D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    8.4375   -2.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8417   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6125   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -2.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6667   -3.7875    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2625   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4292   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -1.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  7  1  0     0  0
 10 16  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  8  2  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
  9 27  1  6     0  0
 20 19  2  0     0  0
  3 10  2  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.25963731050576

><pIC50 value against TTDC00042>
6.60205999132796

$$$$

  SciTegic01161211243D

 34 36  0  0  0  0            999 V2000
   -2.6372  -19.3381    0.0000 C   0  0
   -2.6384  -20.1657    0.0000 C   0  0
   -1.9254  -20.5787    0.0000 C   0  0
   -1.2060  -20.1652    0.0000 C   0  0
   -1.2092  -19.3341    0.0000 C   0  0
   -1.9274  -18.9253    0.0000 C   0  0
   -1.9264  -21.3988    0.0000 C   0  0
   -2.6432  -21.8096    0.0000 C   0  0
   -2.6450  -22.6338    0.0000 C   0  0
   -1.9306  -23.0483    0.0000 C   0  0
   -1.2130  -22.6326    0.0000 C   0  0
   -1.2149  -21.8097    0.0000 C   0  0
   -1.9313  -18.1003    0.0000 S   0  0
   -1.9389  -17.2709    0.0000 N   0  0
   -1.1062  -18.0945    0.0000 O   0  0
   -2.7562  -18.1103    0.0000 O   0  0
   -1.2281  -16.8519    0.0000 C   0  0
   -0.5099  -17.2578    0.0000 C   0  0
    0.2008  -16.8387    0.0000 N   0  0
   -0.5023  -18.0829    0.0000 O   0  0
    0.9191  -17.2447    0.0000 O   0  0
   -2.6571  -16.8650    0.0000 O   0  0
   -2.6647  -16.0400    0.0000 C   0  0
   -3.3829  -15.6340    0.0000 C   0  0
   -1.9540  -15.6210    0.0000 C   0  0
   -1.9308  -23.8734    0.0000 O   0  0
   -2.6455  -24.2857    0.0000 C   0  0
   -2.6458  -25.1107    0.0000 C   0  0
   -3.3608  -25.5212    0.0000 C   0  0
   -3.3615  -26.3454    0.0000 C   0  0
   -2.6465  -26.7589    0.0000 C   0  0
   -1.9295  -26.3422    0.0000 C   0  0
   -1.9324  -25.5194    0.0000 C   0  0
   -2.6456  -27.5840    0.0000 Cl  0  0
 14 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 18 20  2  0
  2  3  1  0
 19 21  1  0
 10 11  1  0
 14 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 23 25  1  0
  3  7  1  0
 10 26  1  0
  6  1  1  0
 26 27  1  0
  6 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  2  0
 13 15  2  0
 31 32  1  0
  7  8  2  0
 32 33  2  0
 33 28  1  0
 13 16  2  0
 31 34  1  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00042>
5.46852108295775

$$$$

          11280715152D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    6.9167   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3875   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4625   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5500   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8500   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1125   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -0.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4042   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7 11  1  6     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12 14  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16  8  2  0     0  0
 17 12  2  0     0  0
 18  8  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 13  1  0     0  0
 24 18  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
  4 13  1  0     0  0
 23 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00042>
8

$$$$

  CDK    9/16/09,9:54

 40 42  0  0  0  0  0  0  0  0999 V2000
   11.6740    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3885    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451    1.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5305    1.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    2.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3885    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029    2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029    3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8175    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029    0.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8175    1.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5320    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2464    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5320    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2464   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5566   -0.4630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1441   -1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3415   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7915   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0428   -2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8494   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3958   -1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9609    1.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2464    2.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9609    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6754    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160    1.0496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0989    0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246    0.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    1.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749    0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -0.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 25  1  0  0  0  0 
  7 13  1  0  0  0  0 
 15 26  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  8  1  1  0  0  0 
 29 31  2  0  0  0  0 
 14 16  1  6  0  0  0 
 29 32  2  0  0  0  0 
 30 33  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 20  1  0  0  0  0 
 34 35  2  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 19 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 30  1  0  0  0  0 
 18 27  1  0  0  0  0 
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 35 38  1  0  0  0  0 
M  CHG  1  38   1
M  CHG  1  40  -1
M  END

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDC00042>
5.82390874094432

$$$$

  SciTegic06011109532D

 36 38  0  0  0  0            999 V2000
    8.3577   -0.2396    0.0000 C   0  0
    8.7663   -0.9598    0.0000 C   0  0
    9.5876   -0.9631    0.0000 C   0  0
   10.0053   -0.2511    0.0000 N   0  0
    9.5952    0.4659    0.0000 C   0  0
    8.7676    0.4709    0.0000 C   0  0
   10.8303   -0.2557    0.0000 S   0  0
   11.2388   -0.9725    0.0000 C   0  0
   10.6124    0.5448    0.0000 O   0  0
   11.5386    0.1634    0.0000 O   0  0
   12.0638   -0.9770    0.0000 C   0  0  1  0  0  0
   11.6522   -1.6963    0.0000 N   0  0
   12.4803   -0.2649    0.0000 C   0  0
   13.3052   -0.2694    0.0000 C   0  0  1  0  0  0
   13.7217    0.4428    0.0000 C   0  0
   13.7139   -0.9861    0.0000 C   0  0
   14.5469    0.4355    0.0000 N   0  0
   14.9633    1.1469    0.0000 C   0  0
   14.5546    1.8646    0.0000 C   0  0
   13.7253    1.8666    0.0000 C   0  0
   13.3127    1.1546    0.0000 N   0  0
   14.9702    2.5774    0.0000 F   0  0
   12.7722   -1.3893    0.0000 C   0  0
   12.0673   -2.4092    0.0000 C   0  0
   10.8271   -1.6994    0.0000 O   0  0
   12.8923   -2.4061    0.0000 O   0  0
    7.5327   -0.2366    0.0000 C   0  0
    7.1227    0.4794    0.0000 C   0  0
    6.2978    0.4824    0.0000 C   0  0
    5.8908    1.2010    0.0000 C   0  0
    5.0666    1.2044    0.0000 C   0  0
    4.6507    0.4909    0.0000 C   0  0
    5.0650   -0.2275    0.0000 C   0  0
    5.8879   -0.2273    0.0000 C   0  0
    6.3077    1.9130    0.0000 C   0  0
    3.8256    0.4928    0.0000 Cl  0  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 32 36  1  0
M  END

><pIC50 value against TTDC00104>
6.27572413039921

><pIC50 value against TTDC00042>
6.44369749923271

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    7.3585  -13.6585    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3585  -14.4879    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0727  -14.9002    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7916  -14.4879    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7916  -13.6585    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0727  -13.2416    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3539  -12.8293    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7830  -12.8225    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7751  -11.9977    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7697  -11.1706    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9504  -12.0043    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5998  -11.9935    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3516  -12.0045    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6408  -13.2436    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9255  -12.8332    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4857  -10.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4806   -9.9278    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7610   -9.5181    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0451   -9.9408    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0536  -10.7658    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7545   -8.6935    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4656   -8.2755    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4591   -7.4508    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4524   -6.6254    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4458   -5.8006    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0715  -15.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3570  -16.1361    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7852  -16.1383    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5857  -15.8526    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0729  -16.4987    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5289  -17.1859    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3234  -16.9645    0.0000 S   0  0  0  0  0  0           0  0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
 27 29  2  0     0  0
  7 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00042>
6.59006687666871

$$$$

  CDK    5/12/10,14:52

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.9986  -12.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9974  -13.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7122  -13.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4287  -13.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4258  -12.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7104  -11.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080  -11.1039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4212  -10.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875  -10.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9042  -11.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348  -11.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8475  -10.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8455   -9.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1248   -9.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4150   -9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2840  -11.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696  -12.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551  -11.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5698  -13.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407  -12.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5569   -9.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2734   -9.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9856   -9.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9825   -8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2612   -8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5520   -8.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 13 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDC00042>
6.0268721464003

$$$$
