
  SciTegic01181116592D

 22 25  0  0  0  0            999 V2000
    5.3899   -4.9157    0.0000 N   0  0
    4.9614   -6.7177    0.0000 C   0  0
    5.7875   -6.7236    0.0000 N   0  0
    4.4524   -6.0665    0.0000 C   0  0
    4.6460   -5.2627    0.0000 C   0  0
    4.0474   -4.6952    0.0000 C   0  0
    3.2550   -4.9301    0.0000 C   0  0
    3.0645   -5.7379    0.0000 C   0  0
    3.6645   -6.3019    0.0000 C   0  0
    6.1329   -5.2805    0.0000 C   0  0
    6.3099   -6.0863    0.0000 C   0  0
    7.1309   -6.1670    0.0000 C   0  0
    7.4615   -5.4110    0.0000 N   0  0
    6.8446   -4.8632    0.0000 N   0  0
    4.5479   -7.4291    0.0000 C   0  0
    3.7215   -7.4244    0.0000 C   0  0
    3.3061   -8.1364    0.0000 C   0  0
    3.7157   -8.8537    0.0000 C   0  0
    4.5452   -8.8545    0.0000 C   0  0
    4.9570   -8.1418    0.0000 C   0  0
    2.2744   -5.9757    0.0000 N   0  0
    5.7822   -8.1430    0.0000 Cl  0  0
  1 10  1  0
  4  5  2  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
  8 21  1  0
 10 11  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00008>
7.46852108295774

><pIC50 value against TTDC00165>
6.5185573714977

$$$$

  CDK    9/16/09,9:56

 33 37  0  0  0  0  0  0  0  0999 V2000
    7.5141  -17.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163  -16.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302  -17.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005  -16.8148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988  -17.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125  -18.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323  -17.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340  -16.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157  -16.3991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3111  -18.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193  -18.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162  -19.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076  -20.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049  -20.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9043  -19.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981  -20.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0912  -20.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6806  -20.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731  -20.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734  -19.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0751  -19.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2850  -19.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637  -19.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572  -20.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8470  -20.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0498  -19.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4564  -18.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6601  -18.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8435  -19.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052  -17.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939  -16.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689  -16.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575  -15.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0  0  0  0 
  6  7  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  2  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  5  2  0  0  0  0 
 23 28  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 28  1  0  0  0  0 
 20 23  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 29  1  0  0  0  0 
  3  2  2  0  0  0  0 
  4  9  1  0  0  0  0 
  3 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  1  0  0  0  0 
 15 10  1  0  0  0  0 
 31 32  1  0  0  0  0 
  5  6  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00165>
6.09691001300806

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -1.9364   -0.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -1.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    0.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
 18  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 18 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDC00165>
6.52287874528034

$$$$

  SciTegic01161211232D

 26 29  0  0  0  0            999 V2000
   -5.8590  -17.9252    0.0000 C   0  0
   -5.8603  -18.7528    0.0000 C   0  0
   -5.1473  -19.1656    0.0000 N   0  0
   -4.4280  -18.7523    0.0000 C   0  0
   -4.4312  -17.9212    0.0000 N   0  0
   -5.1493  -17.5123    0.0000 C   0  0
   -3.7131  -19.1641    0.0000 N   0  0
   -2.9991  -18.7509    0.0000 C   0  0
   -2.2867  -19.1677    0.0000 C   0  0
   -1.5730  -18.7552    0.0000 C   0  0
   -1.5733  -17.9294    0.0000 C   0  0
   -2.2931  -17.5177    0.0000 C   0  0
   -3.0038  -17.9325    0.0000 C   0  0
   -5.1532  -16.6874    0.0000 C   0  0
   -4.4866  -16.1987    0.0000 S   0  0
   -4.7450  -15.4150    0.0000 C   0  0
   -5.5702  -15.4192    0.0000 N   0  0
   -5.8214  -16.2050    0.0000 C   0  0
   -6.5403  -16.6098    0.0000 C   0  0
   -4.2632  -14.7453    0.0000 N   0  0
   -0.8598  -17.5153    0.0000 N   0  0
   -0.1477  -17.9287    0.0000 C   0  0
    0.5636  -17.5182    0.0000 C   0  0
    0.5661  -16.6927    0.0000 O   0  0
   -0.1492  -16.2797    0.0000 C   0  0
   -0.8668  -16.6920    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00165>
5.96257350205938

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.8500    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2833    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    2.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2917   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9 11  2  0     0  0
 10 16  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  9  1  0     0  0
 15 13  2  0     0  0
 16 19  1  0     0  0
 17 15  1  0     0  0
 18 22  1  0     0  0
 19  6  2  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 12  2  0     0  0
 24 18  1  0     0  0
 25 21  2  0     0  0
  4  7  1  0     0  0
  9 10  1  0     0  0
 15 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.45593195564972

><pIC50 value against TTDC00165>
6.51144928349956

$$$$

  CDK    9/16/09,9:56

 31 35  0  0  0  0  0  0  0  0999 V2000
   -3.7471  -17.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449  -16.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310  -16.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608  -16.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624  -17.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487  -17.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289  -17.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272  -16.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455  -15.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501  -18.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420  -18.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450  -19.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537  -19.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563  -19.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570  -18.8502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632  -20.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701  -19.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806  -20.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881  -20.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878  -19.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861  -18.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763  -19.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025  -19.3165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960  -19.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858  -19.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887  -18.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951  -18.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989  -18.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822  -18.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560  -16.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673  -16.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 14 16  1  0  0  0  0 
  6  7  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  2  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  5  2  0  0  0  0 
 23 28  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 28  1  0  0  0  0 
 20 23  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 29  1  0  0  0  0 
  3  2  2  0  0  0  0 
  4  9  1  0  0  0  0 
  3 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.20065945054642

><pIC50 value against TTDC00165>
7.60205999132796

$$$$

          11280714502D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.6417   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2375   -2.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1875   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8917   -4.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6375   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  6  3  1  1     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 14  2  0     0  0
 17 15  2  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
  4 20  1  6     0  0
 21 13  1  0     0  0
  4 22  1  1     0  0
 23 18  2  0     0  0
 24 20  2  0     0  0
  1 25  1  6     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 17  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
 12  6  1  0     0  0
 10 16  1  0     0  0
  7  3  1  0     0  0
  9 17  1  0     0  0
 30 33  2  0     0  0
  9 11  2  0     0  0
 18 19  1  0     0  0
 32 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDC00165>
7.52287874528034

$$$$

  SciTegic          2D

 21 24  0  0  0  0            999 V2000
   -0.5837   -1.4124    0.0000 C   0  0
   -0.1712   -0.6979    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 N   0  0
    2.6378    0.1271    0.0000 N   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.8838   -2.1500    0.0000 C   0  0
    1.4358   -2.7631    0.0000 C   0  0
    1.1809   -3.5477    0.0000 C   0  0
    0.3739   -3.7192    0.0000 N   0  0
   -0.1781   -3.1062    0.0000 C   0  0
   -0.9851   -3.2777    0.0000 N   0  0
   -1.5371   -2.6646    0.0000 C   0  0
   -2.3218   -2.4096    0.0000 C   0  0
   -1.7087   -1.8576    0.0000 C   0  0
    0.0768   -2.3215    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
 10 11  2  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 20  1  0
 16 21  2  0
 12 21  1  0
M  END

><pIC50 value against TTDS00008>
5.49485002168009

><pIC50 value against TTDC00165>
5.69897000433602

$$$$

  SciTegic02211115552D

 20 23  0  0  0  0            999 V2000
   11.4048   -2.3045    0.0000 C   0  0
   11.4036   -3.1305    0.0000 C   0  0
   12.1173   -3.5427    0.0000 C   0  0
   12.1155   -1.8924    0.0000 N   0  0
   12.8297   -2.3009    0.0000 C   0  0
   12.8300   -3.1305    0.0000 C   0  0
   13.6191   -3.3867    0.0000 N   0  0
   14.1067   -2.7153    0.0000 N   0  0
   13.6187   -2.0443    0.0000 C   0  0
   13.8743   -1.2648    0.0000 C   0  0
   14.6575   -1.0099    0.0000 N   0  0
   13.3900   -0.5986    0.0000 C   0  0
   13.8738    0.0680    0.0000 C   0  0
   14.6601   -0.1879    0.0000 C   0  0
   15.2727    0.3647    0.0000 C   0  0
   15.1002    1.1730    0.0000 C   0  0
   14.3096    1.4192    0.0000 C   0  0
   13.6931    0.8743    0.0000 C   0  0
   15.7087    1.7281    0.0000 O   0  0
   16.4937    1.4787    0.0000 C   0  0
 10 11  1  0
  4  1  1  0
  5  6  1  0
 11 14  1  0
 13 12  1  0
 12 10  2  0
  9 10  1  0
  2  3  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDC00165>
5.83863199776503

$$$$

          11280715452D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.6500    1.0083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2333    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3125    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1083    1.2458    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8000    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    2.4208    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.3958    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3333    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1083    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708    1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2125    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  8  1  0     0  0
 11 20  2  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  2  0     0  0
 15  4  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19  2  1  0     0  0
 20 24  1  0     0  0
 21 23  2  0     0  0
 22 12  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25  9  1  0     0  0
  5  3  1  0     0  0
 18 16  2  0     0  0
 21 11  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.29242982390206

><pIC50 value against TTDC00165>
6.92081875395237

$$$$

  CDK    9/16/09,9:54

 38 44  0  0  0  0  0  0  0  0999 V2000
   13.0719   -5.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -5.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703   -6.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8853   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001   -5.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0903   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7297   -6.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308   -6.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2309   -5.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0917   -5.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2740   -6.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9033   -5.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6908   -6.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9652   -6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   -6.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3151   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0454   -7.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7295   -7.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7646   -4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5652   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011   -4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1463   -3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5058   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7164   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5828   -3.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1337   -2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4122   -2.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3996   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6780   -1.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6655   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9439    0.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3745    0.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3620    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0728    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6429    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  2  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  1  0  0  0  0 
 13 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 34  2  0  0  0  0 
 14 15  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  2  0  0  0  0 
 15 16  2  0  0  0  0 
 36 37  1  0  0  0  0 
  9  5  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.36653154442041

><pIC50 value against TTDC00165>
5.10237290870956

$$$$

  SciTegic01181116592D

 23 26  0  0  0  0            999 V2000
   19.8185    1.7358    0.0000 N   0  0
   19.3900   -0.0662    0.0000 C   0  0
   20.2161   -0.0721    0.0000 N   0  0
   18.8810    0.5850    0.0000 C   0  0
   19.0746    1.3888    0.0000 C   0  0
   18.4760    1.9564    0.0000 C   0  0
   17.6836    1.7214    0.0000 C   0  0
   17.4931    0.9136    0.0000 C   0  0
   18.0931    0.3496    0.0000 C   0  0
   20.5615    1.3710    0.0000 C   0  0
   20.7385    0.5652    0.0000 C   0  0
   21.5595    0.4845    0.0000 C   0  0
   21.8901    1.2405    0.0000 N   0  0
   21.2733    1.7883    0.0000 N   0  0
   18.9765   -0.7776    0.0000 C   0  0
   18.1501   -0.7729    0.0000 C   0  0
   17.7347   -1.4850    0.0000 C   0  0
   18.1443   -2.2022    0.0000 C   0  0
   18.9738   -2.2030    0.0000 C   0  0
   19.3856   -1.4904    0.0000 C   0  0
   20.2108   -1.4916    0.0000 F   0  0
   16.7059    0.6775    0.0000 C   0  0
   15.9157    0.4396    0.0000 N   0  0
  4  5  2  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  1 10  1  0
 22 23  3  0
  8 22  1  0
M  END

><pIC50 value against TTDS00008>
7.4089353929735

><pIC50 value against TTDC00165>
6.2839966563652

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.7469   -8.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -7.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -8.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -7.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -8.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653   -8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -7.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -9.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489  -10.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403  -11.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377  -10.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371  -10.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310  -11.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240  -11.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136  -11.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061  -11.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064  -10.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080  -10.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179  -10.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968  -10.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2903  -11.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801  -10.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831  -10.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895   -9.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -9.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767   -9.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
  1  5  2  0  0  0  0 
 20 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 28  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 28  1  0  0  0  0 
 20 23  1  0  0  0  0 
  3  1  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDC00165>
7.92081875395237

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    0.0042    0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3417    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4583    1.0458    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4250    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9583    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6708    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4583    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1083    1.5458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2875    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    2.7708    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.3083   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    1.3750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  6  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10 21  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  2  0     0  0
 15  2  2  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20 26  1  0     0  0
 21 27  2  0     0  0
 22  9  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25  8  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
  4  3  1  0     0  0
 17 19  2  0     0  0
 20 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.29242982390206

><pIC50 value against TTDC00165>
6.72124639904717

$$$$

  SciTegic01181116592D

 25 28  0  0  0  0            999 V2000
    5.3313    2.8276    0.0000 N   0  0
    4.9027    1.0257    0.0000 C   0  0
    5.7289    1.0198    0.0000 N   0  0
    4.3939    1.6769    0.0000 C   0  0
    4.5874    2.4806    0.0000 C   0  0
    3.9889    3.0481    0.0000 C   0  0
    3.1965    2.8132    0.0000 C   0  0
    3.0060    2.0054    0.0000 C   0  0
    3.6060    1.4413    0.0000 C   0  0
    6.0743    2.4628    0.0000 C   0  0
    6.2512    1.6571    0.0000 C   0  0
    7.0722    1.5764    0.0000 C   0  0
    7.4027    2.3323    0.0000 N   0  0
    6.7859    2.8800    0.0000 N   0  0
    4.4893    0.3143    0.0000 C   0  0
    3.6630    0.3191    0.0000 C   0  0
    3.2476   -0.3930    0.0000 C   0  0
    3.6572   -1.1103    0.0000 C   0  0
    4.4867   -1.1111    0.0000 C   0  0
    4.8983   -0.3984    0.0000 C   0  0
    5.7235   -0.3996    0.0000 Cl  0  0
    2.2114    1.7652    0.0000 N   0  3
    2.0223    0.9621    0.0000 O   0  0
    1.6104    2.3306    0.0000 O   0  5
    7.4896    0.8645    0.0000 C   0  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  1 10  1  0
 22 23  2  0
 22 24  1  0
  8 22  1  0
  4  5  2  0
 12 25  1  0
M  CHG  2  22   1  24  -1
M  END

><pIC50 value against TTDS00008>
7.14266750356873

><pIC50 value against TTDC00165>
6.59859945921846

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -7.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDC00165>
7.73754891026957

$$$$

  SciTegic01161211222D

 27 29  0  0  0  0            999 V2000
    5.4234    1.1922    0.0000 C   0  0
    5.6366    1.9902    0.0000 C   0  0
    5.0527    2.5717    0.0000 C   0  0
    4.2555    2.3565    0.0000 C   0  0
    4.0455    1.5545    0.0000 C   0  0
    4.6308    0.9764    0.0000 C   0  0
    6.0082    0.6102    0.0000 C   0  0
    5.7966   -0.1872    0.0000 N   0  0
    5.0280   -0.4845    0.0000 N   0  0
    5.0731   -1.3083    0.0000 C   0  0
    5.8705   -1.5199    0.0000 N   0  0
    6.3182   -0.8269    0.0000 C   0  0
    4.4333   -1.8290    0.0000 N   0  0
    3.6623   -1.5353    0.0000 C   0  0
    3.5340   -0.7212    0.0000 C   0  0
    2.7640   -0.4273    0.0000 C   0  0
    2.1231   -0.9483    0.0000 C   0  0
    2.2574   -1.7666    0.0000 C   0  0
    3.0275   -2.0566    0.0000 C   0  0
    1.3518   -0.6555    0.0000 S   0  0
    2.0625   -0.2375    0.0000 O   0  0
    0.6333   -1.0625    0.0000 N   0  0
    0.5500   -0.4375    0.0000 O   0  0
    6.8046    0.8257    0.0000 O   0  0
    7.1420   -0.7814    0.0000 N   0  0
    6.4332    2.2048    0.0000 F   0  0
    4.4214    0.1784    0.0000 F   0  0
 10 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 11 12  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 10  2  0
 17 20  1  0
  4  5  1  0
 20 21  2  0
  2  3  1  0
 20 22  1  0
  5  6  2  0
 20 23  2  0
  8  9  1  0
  7 24  2  0
 10 11  1  0
 12 25  1  0
 12  8  1  0
  2 26  1  0
  6  1  1  0
  6 27  1  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDC00165>
6.95860731484177

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.4792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12 18  1  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 22  1  0     0  0
 18 23  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 11  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 10  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  5  8  2  0     0  0
  4  9  2  0     0  0
 29 28  1  0     0  0
 17 12  2  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00165>
7.50863830616573

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00008>
6.10237290870956

><pIC50 value against TTDC00165>
5.96257350205938

$$$$

  CDK    6/4/10,11:42

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.1996    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
8.60205999132796

><pIC50 value against TTDC00165>
5.00436480540245

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6657   -8.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6679   -7.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1818   -8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4521   -7.6803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4506   -8.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1642   -8.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8841   -8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8856   -7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1673   -7.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4629   -9.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709   -9.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4678  -10.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593  -11.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8566  -10.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0559  -10.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4498  -11.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2429  -11.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8323  -11.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6247  -11.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8250  -10.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2267  -10.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4366  -10.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6154  -10.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2088  -11.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9987  -10.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2016  -10.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6081   -9.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8118   -9.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9952   -9.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568   -8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 14 16  1  0  0  0  0 
  6  7  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  2  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  5  2  0  0  0  0 
 23 28  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 28  1  0  0  0  0 
 20 23  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 29  1  0  0  0  0 
  3  2  2  0  0  0  0 
  4  9  1  0  0  0  0 
  3 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.20065945054642

><pIC50 value against TTDC00165>
7.30102999566398

$$$$

  SciTegic01181116592D

 25 28  0  0  0  0            999 V2000
   13.0791   -4.9573    0.0000 N   0  0
   12.6506   -6.7594    0.0000 C   0  0
   13.4767   -6.7652    0.0000 N   0  0
   12.1416   -6.1081    0.0000 C   0  0
   12.3353   -5.3043    0.0000 C   0  0
   11.7366   -4.7368    0.0000 C   0  0
   10.9442   -4.9718    0.0000 C   0  0
   10.7537   -5.7796    0.0000 C   0  0
   11.3537   -6.3436    0.0000 C   0  0
   13.8221   -5.3222    0.0000 C   0  0
   13.9991   -6.1280    0.0000 C   0  0
   14.8201   -6.2087    0.0000 C   0  0
   15.1507   -5.4527    0.0000 N   0  0
   14.5339   -4.9049    0.0000 N   0  0
   12.2371   -7.4708    0.0000 C   0  0
   11.4108   -7.4660    0.0000 C   0  0
   10.9954   -8.1780    0.0000 C   0  0
   11.4050   -8.8954    0.0000 C   0  0
   12.2344   -8.8962    0.0000 C   0  0
   12.6462   -8.1835    0.0000 C   0  0
   13.4714   -8.1846    0.0000 Cl  0  0
    9.9644   -6.0165    0.0000 N   0  0
    9.2398   -5.6217    0.0000 C   0  0
    8.5355   -6.0518    0.0000 C   0  0
    9.2194   -4.7968    0.0000 O   0  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  8 22  1  0
  1 10  1  0
 22 23  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
M  END

><pIC50 value against TTDS00008>
7.48148606012211

><pIC50 value against TTDC00165>
6.67162039656126

$$$$

  CDK    9/16/09,9:54

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3262  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150  -17.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253  -18.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426  -16.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592  -17.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483  -18.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900  -18.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937  -18.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931  -17.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606  -17.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472  -18.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751  -17.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336  -18.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440  -18.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812  -19.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141  -19.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007  -19.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322  -16.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689  -16.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118  -15.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767  -15.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534  -15.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992  -14.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750  -14.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624  -13.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381  -13.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256  -12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372  -11.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014  -11.9758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  9  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.38721614328026

><pIC50 value against TTDC00165>
5.56863623584101

$$$$

  CDK    9/16/09,10:4

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.6889   -7.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -8.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -8.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -7.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -8.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -8.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3072   -6.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -5.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -5.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
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 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
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  7  8  1  0  0  0  0 
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  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00165>
7.22184874961636

$$$$
