
  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
   14.4898  -15.7633    0.0000 N   0  0
   14.9005  -16.4768    0.0000 C   0  0
   15.7177  -16.4794    0.0000 C   0  0
   16.1304  -15.7702    0.0000 N   0  0
   15.7239  -15.0567    0.0000 C   0  0
   14.9005  -15.0524    0.0000 C   0  0
   11.6400  -14.9379    0.0000 C   0  0  2  0  0  0
   11.6400  -15.7633    0.0000 C   0  0
   12.3530  -16.1699    0.0000 N   0  0
   13.0660  -15.7633    0.0000 C   0  0  1  0  0  0
   13.0660  -14.9379    0.0000 C   0  0  2  0  0  0
   12.3530  -14.5188    0.0000 C   0  0
   13.7785  -14.5251    0.0000 C   0  0
   13.7767  -16.1751    0.0000 C   0  0
   14.4927  -14.9420    0.0000 O   0  0
   13.7809  -13.6996    0.0000 N   0  0
   14.4976  -13.2910    0.0000 O   0  0
   13.7755  -17.0005    0.0000 O   0  0
   10.9233  -14.5251    0.0000 O   0  0
   10.2091  -14.9420    0.0000 C   0  0
    9.4924  -14.5293    0.0000 N   0  0
   10.2114  -15.7675    0.0000 O   0  0
    9.4020  -13.7101    0.0000 C   0  0
    8.5939  -13.5418    0.0000 C   0  0
    8.1853  -14.2585    0.0000 C   0  0
    8.7368  -14.8713    0.0000 C   0  0
   16.9517  -15.7736    0.0000 C   0  0
   17.3627  -16.4926    0.0000 C   0  0
   18.1874  -16.4966    0.0000 C   0  0
   18.6022  -15.7826    0.0000 C   0  0
   18.1903  -15.0629    0.0000 C   0  0
   17.3670  -15.0623    0.0000 C   0  0
   12.3530  -16.9953    0.0000 C   0  0
  1  6  1  0
 16 17  1  0
 14  1  1  0
  2  3  1  0
 14 18  2  0
  3  4  1  0
  7 19  1  1
  4  5  1  0
 19 20  1  0
  7 12  1  0
 20 21  1  0
  8  9  1  0
 20 22  2  0
 21 23  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5  6  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  1  0
 11 13  1  6
 27 28  2  0
 10 14  1  1
 28 29  1  0
  7  8  1  0
 29 30  2  0
 13 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 32 27  1  0
  4 27  1  0
 13 16  1  0
  9 33  1  0
M  END

><pIC50 value against TTDC00104>
6.23582386760967

><pIC50 value against TTDS00249>
8.42021640338319

$$$$

  CDK    9/16/09,10:8

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.5537    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    1.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -2.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -3.1654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -5.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -5.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0 
  6 13  1  1  0  0  0 
  2  8  1  0  0  0  0 
 13 14  2  0  0  0  0 
  4  5  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  3  1  0  0  0  0 
  7  9  1  6  0  0  0 
 15 20  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  2  0  0  0  0 
  2  1  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  3  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.97469413473523

><pIC50 value against TTDS00249>
7

$$$$

  SciTegic12111210002D

 39 43  0  0  1  0            999 V2000
    1.1667    1.4000    0.0000 C   0  0
    1.1375    0.5333    0.0000 C   0  0
    1.9375    0.0458    0.0000 C   0  0
    1.9667    1.8583    0.0000 C   0  0
   -0.3625    0.5833    0.0000 C   0  0
   -0.3333    1.4500    0.0000 C   0  0
    2.7542    0.4833    0.0000 C   0  0
    0.4375    1.8583    0.0000 C   0  0
    0.3792    0.1208    0.0000 C   0  0
    2.7542    1.3958    0.0000 C   0  0
   -1.8333    1.5083    0.0000 C   0  0  2  0  0  0
   -1.1333    0.1708    0.0000 C   0  0  2  0  0  0
   -1.0625    1.9083    0.0000 C   0  0
   -1.9333   -1.1042    0.0000 C   0  0  2  0  0  0
   -2.6625   -0.6375    0.0000 O   0  0
   -1.8708    0.6375    0.0000 C   0  0
   -1.9583   -1.9667    0.0000 C   0  0
   -3.4625   -1.9125    0.0000 C   0  0  1  0  0  0
   -2.7333   -2.3750    0.0000 C   0  0  1  0  0  0
   -3.4250   -1.0417    0.0000 C   0  0  2  0  0  0
   -2.5708    1.9708    0.0000 C   0  0
   -1.1625   -0.7000    0.0000 O   0  0
    1.9750    2.7708    0.0000 O   0  0
    1.9167   -0.8667    0.0000 O   0  0
    3.5375    0.0208    0.0000 C   0  0
   -3.3458    1.5708    0.0000 O   0  0
    0.4625    2.6833    0.0000 O   0  0
    0.3500   -0.7542    0.0000 O   0  0
   -2.5958    1.0750    0.0000 O   0  0
   -2.7625   -3.2417    0.0000 N   0  0
   -4.2333   -2.3167    0.0000 O   0  0
    3.5542    1.8458    0.0000 C   0  0
    3.5375   -0.8875    0.0000 O   0  0
   -2.5375    2.8458    0.0000 C   0  0
   -3.2708    3.3083    0.0000 O   0  0
   -4.1250   -0.6000    0.0000 C   0  0
    4.3417    1.3958    0.0000 C   0  0
    4.3375    0.4750    0.0000 C   0  0
    2.6792   -1.1792    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  6  2  0
  6  8  1  0
  7 10  1  0
  8  1  2  0
  9  2  2  0
 10  4  1  0
 11 13  1  0
 12  5  1  0
 13  6  1  0
 14 22  1  1
 15 14  1  0
 16 11  1  0
 17 14  1  0
 18 19  1  0
 19 17  1  0
 20 15  1  0
 21 11  1  0
 12 22  1  1
 23  4  2  0
 24  3  2  0
 25  7  2  0
 26 21  2  0
 27  8  1  0
 28  9  1  0
 11 29  1  1
 19 30  1  6
 18 31  1  6
 32 10  2  0
 33 25  1  0
 34 21  1  0
 35 34  1  0
 20 36  1  6
 37 32  1  0
 38 37  2  0
 39 33  1  0
  9  5  1  0
  3  7  1  0
 16 12  1  0
 38 25  1  0
 20 18  1  0
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDS00249>
5.60467360693065

$$$$

  CDK    9/16/09,10:8

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.7125  -20.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -21.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269  -22.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460  -21.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460  -20.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269  -20.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609  -20.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749  -20.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618  -19.7182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477  -19.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599  -22.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749  -21.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588  -23.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422  -23.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391  -24.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511  -24.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680  -24.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5727  -23.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491  -25.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309  -25.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263  -26.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392  -27.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582  -26.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593  -25.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971  -20.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836  -20.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680  -20.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856  -21.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238  -22.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806  -23.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057  -23.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586  -22.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258  -23.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 18  1  0  0  0  0 
 14 15  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 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  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 
 11 12  2  0  0  0  0 
  1 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  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
  1  6  1  0  0  0  0 
  3 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.03621217265444

><pIC50 value against TTDS00249>
6.71219827006977

$$$$

  CDK    9/16/09,10:8

 27 30  0  0  0  0  0  0  0  0999 V2000
   -5.1928  -20.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678  -20.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763  -19.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678  -21.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534  -21.8805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343  -21.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343  -20.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534  -20.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194  -20.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054  -20.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187  -19.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327  -18.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204  -21.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054  -21.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216  -22.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383  -23.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414  -23.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293  -24.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125  -23.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076  -23.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312  -25.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494  -25.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540  -26.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412  -26.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222  -26.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212  -25.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546  -22.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 13  1  1  0  0  0 
  2  8  1  0  0  0  0 
 13 14  2  0  0  0  0 
  4  5  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  3  1  0  0  0  0 
  7  9  1  6  0  0  0 
 15 20  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  2  0  0  0  0 
  2  1  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  3  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDS00249>
6.63827216398241

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
   -3.5528  -15.4393    0.0000 N   0  0
   -3.5570  -14.6166    0.0000 C   0  0
   -4.3797  -14.6207    0.0000 C   0  0
   -4.3755  -15.4434    0.0000 C   0  0
    1.4542  -16.6778    0.0000 N   0  0
    1.8655  -17.3925    0.0000 C   0  0
    2.6841  -17.3951    0.0000 C   0  0
    3.0974  -16.6847    0.0000 N   0  0
    2.6903  -15.9700    0.0000 C   0  0
    1.8655  -15.9657    0.0000 C   0  0
   -1.4002  -15.8509    0.0000 C   0  0  2  0  0  0
   -1.4002  -16.6778    0.0000 C   0  0
   -0.6861  -17.0850    0.0000 N   0  0
    0.0281  -16.6778    0.0000 C   0  0  1  0  0  0
    0.0281  -15.8509    0.0000 C   0  0  2  0  0  0
   -0.6861  -15.4313    0.0000 C   0  0
    0.7418  -15.4376    0.0000 C   0  0
    0.7400  -17.0901    0.0000 C   0  0
    1.4572  -15.8551    0.0000 O   0  0
    0.7442  -14.6108    0.0000 N   0  0
    1.4620  -14.2015    0.0000 O   0  0
    0.7388  -17.9170    0.0000 O   0  0
   -2.1180  -15.4376    0.0000 O   0  0
   -2.8334  -15.8551    0.0000 C   0  0
   -2.8310  -16.6820    0.0000 O   0  0
    3.9201  -16.6881    0.0000 C   0  0
    4.3317  -17.4082    0.0000 C   0  0
    5.1577  -17.4123    0.0000 C   0  0
    5.5731  -16.6970    0.0000 C   0  0
    5.1607  -15.9762    0.0000 C   0  0
    4.3360  -15.9756    0.0000 C   0  0
   -0.6861  -17.9118    0.0000 C   0  0
 15 16  1  0
  5 10  1  0
 15 17  1  6
  6  7  1  0
 14 18  1  1
  7  8  1  0
 17 19  2  0
  8  9  1  0
 17 20  1  0
  9 10  1  0
 20 21  1  0
 18  5  1  0
 18 22  2  0
 11 12  1  0
 11 23  1  1
  1  2  1  0
 23 24  1  0
 24  1  1  0
  2  3  1  0
 24 25  2  0
  3  4  1  0
  4  1  1  0
 26 27  2  0
  5  6  1  0
 27 28  1  0
 11 16  1  0
 28 29  2  0
 12 13  1  0
 29 30  1  0
 13 14  1  0
 30 31  2  0
 31 26  1  0
  8 26  1  0
 14 15  1  0
 13 32  1  0
M  END

><pIC50 value against TTDC00104>
6.36451625318509

><pIC50 value against TTDS00249>
7.35163998901907

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
    6.4000   -0.6083    0.0000 C   0  0
    9.2532   -1.4365    0.0000 N   0  0
    9.8365   -2.0199    0.0000 C   0  0
   10.5716   -1.6454    0.0000 C   0  0
   10.4425   -0.8305    0.0000 C   0  0
    9.6277   -0.7015    0.0000 C   0  0
    6.4000   -1.4333    0.0000 C   0  0
    7.1120   -1.8416    0.0000 N   0  0
    7.8240   -1.4333    0.0000 C   0  0  1  0  0  0
    7.8240   -0.6083    0.0000 C   0  0  2  0  0  0
    7.1120   -0.1916    0.0000 C   0  0
    8.5397   -0.1979    0.0000 C   0  0
    8.5379   -1.8468    0.0000 C   0  0
    9.2529   -0.6125    0.0000 O   0  0
    8.5421    0.6271    0.0000 N   0  0
    9.2578    1.0375    0.0000 O   0  0
    8.5367   -2.6718    0.0000 O   0  0
   11.0240   -0.2490    0.0000 C   0  0
   11.8216   -0.4641    0.0000 C   0  0
   12.4046    0.1185    0.0000 C   0  0
   12.1913    0.9163    0.0000 C   0  0
   11.3896    1.1284    0.0000 C   0  0
   10.8100    0.5443    0.0000 C   0  0
    5.6843   -0.1979    0.0000 C   0  0
    5.6819    0.6271    0.0000 C   0  0
    4.9662    1.0374    0.0000 N   0  0
    6.3952    1.0417    0.0000 O   0  0
    4.9638    1.8624    0.0000 C   0  0
    5.6770    2.2770    0.0000 C   0  0
    6.3927    1.8667    0.0000 C   0  0
    7.1060    2.2813    0.0000 C   0  0
    7.8217    1.8709    0.0000 N   0  0
 12 14  2  0
  6  2  1  0
 12 15  1  0
  1  7  1  0
 15 16  1  0
 13  2  1  0
 13 17  2  0
 18 19  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
  1 11  1  0
 21 22  1  0
  7  8  1  0
 22 23  2  0
 23 18  1  0
  5 18  1  0
  1 24  1  0
  8  9  1  0
 24 25  1  0
  9 10  1  0
 25 26  1  0
 10 11  1  0
 25 27  2  0
  3  4  1  0
 26 28  1  0
 10 12  1  6
 28 29  1  0
  4  5  1  0
 29 30  1  0
  9 13  1  1
 30 31  1  0
  5  6  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
5.77936898055191

><pIC50 value against TTDS00249>
6.79048498545737

$$$$

  SciTegic01161211242D

 31 34  0  0  0  0            999 V2000
    1.9490  -23.0782    0.0000 N   0  0
    2.5324  -23.6616    0.0000 C   0  0
    3.2674  -23.2871    0.0000 C   0  0
    3.1384  -22.4722    0.0000 C   0  0
    2.3236  -22.3432    0.0000 C   0  0
   -0.9042  -22.2500    0.0000 C   0  0  2  0  0  0
   -0.9042  -23.0750    0.0000 C   0  0
   -0.1921  -23.4833    0.0000 N   0  0
    0.5199  -23.0750    0.0000 C   0  0  1  0  0  0
    0.5199  -22.2500    0.0000 C   0  0  2  0  0  0
   -0.1921  -21.8333    0.0000 C   0  0
    1.2355  -21.8396    0.0000 C   0  0
    1.2337  -23.4885    0.0000 C   0  0
    1.9488  -22.2542    0.0000 O   0  0
    1.2380  -21.0146    0.0000 N   0  0
    1.9536  -20.6042    0.0000 O   0  0
    1.2325  -24.3135    0.0000 O   0  0
   -1.6198  -21.8396    0.0000 O   0  0
   -2.3331  -22.2542    0.0000 C   0  0
   -3.0488  -21.8438    0.0000 N   0  0
   -2.3307  -23.0792    0.0000 O   0  0
   -3.1396  -21.0252    0.0000 C   0  0
   -3.9471  -20.8560    0.0000 C   0  0
   -4.3575  -21.5718    0.0000 C   0  0
   -3.8036  -22.1831    0.0000 C   0  0
    3.7198  -21.8907    0.0000 C   0  0
    4.5175  -22.1058    0.0000 C   0  0
    5.1005  -21.5232    0.0000 C   0  0
    4.8872  -20.7254    0.0000 C   0  0
    4.0854  -20.5133    0.0000 C   0  0
    3.5059  -21.0974    0.0000 C   0  0
  3  4  2  0
 15 16  1  0
 13  1  1  0
  4  5  1  0
 13 17  2  0
  5  1  1  0
  6 18  1  1
  6 11  1  0
 18 19  1  0
  7  8  1  0
 19 20  1  0
  8  9  1  0
 19 21  2  0
 20 22  1  0
  9 10  1  0
 10 11  1  0
  1  2  1  0
 10 12  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  7  1  0
  9 13  1  1
 26 27  2  0
 27 28  1  0
 12 14  2  0
 28 29  2  0
  2  3  1  0
 29 30  1  0
 12 15  1  0
 30 31  2  0
 31 26  1  0
  4 26  1  0
M  END

><pIC50 value against TTDC00104>
6.62893213772826

><pIC50 value against TTDS00249>
7.95860731484177

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
    1.7375   -2.5542    0.0000 N   0  0
    2.1458   -3.2667    0.0000 C   0  0
    2.9625   -3.2693    0.0000 C   0  0
    3.3770   -2.5611    0.0000 C   0  0
    2.9687   -1.8486    0.0000 C   0  0
    2.1458   -1.8443    0.0000 C   0  0
   -1.1125   -1.7292    0.0000 C   0  0
   -1.1125   -2.5542    0.0000 C   0  0
   -0.4005   -2.9625    0.0000 N   0  0
    0.3115   -2.5542    0.0000 C   0  0  1  0  0  0
    0.3115   -1.7292    0.0000 C   0  0  2  0  0  0
   -0.4005   -1.3125    0.0000 C   0  0
    1.0272   -1.3188    0.0000 C   0  0
    1.0254   -2.9677    0.0000 C   0  0
    1.7405   -1.7334    0.0000 O   0  0
    1.0296   -0.4938    0.0000 N   0  0
    1.7453   -0.0834    0.0000 O   0  0
    1.0242   -3.7927    0.0000 O   0  0
   -1.8282   -1.3188    0.0000 O   0  0
   -2.5414   -1.7334    0.0000 C   0  0
   -3.2571   -1.3229    0.0000 N   0  0
   -2.5390   -2.5583    0.0000 O   0  0
   -3.3479   -0.5044    0.0000 C   0  0
   -4.1554   -0.3352    0.0000 C   0  0
   -4.5658   -1.0509    0.0000 C   0  0
   -4.0119   -1.6623    0.0000 C   0  0
    4.1979   -2.5645    0.0000 C   0  0
    4.6065   -3.2825    0.0000 C   0  0
    5.4307   -3.2866    0.0000 C   0  0
    5.8473   -2.5735    0.0000 C   0  0
    5.4336   -1.8548    0.0000 C   0  0
    4.6108   -1.8542    0.0000 C   0  0
 13 16  1  0
  1  6  1  0
 16 17  1  0
 14  1  1  0
  2  3  1  0
 14 18  2  0
  3  4  2  0
  7 19  1  0
  4  5  1  0
 19 20  1  0
  7 12  1  0
 20 21  1  0
  8  9  1  0
 20 22  2  0
 21 23  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 11 13  1  6
 27 28  2  0
 10 14  1  1
 28 29  1  0
  7  8  1  0
 29 30  2  0
 13 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 32 27  1  0
  4 27  1  0
M  END

><pIC50 value against TTDC00104>
6.99139982823808

><pIC50 value against TTDS00249>
8.2518119729938

$$$$

  SciTegic01161211222D

 25 28  0  0  0  0            999 V2000
   -4.5956   -1.6866    0.0000 C   0  0
   -3.7708   -1.6750    0.0000 C   0  0
   -4.1932   -0.9665    0.0000 C   0  0
   -0.9176   -2.5032    0.0000 N   0  0
   -0.3343   -3.0866    0.0000 C   0  0
    0.4008   -2.7121    0.0000 C   0  0
    0.2717   -1.8972    0.0000 C   0  0  1  0  0  0
   -0.5431   -1.7682    0.0000 C   0  0
   -3.7708   -2.5000    0.0000 C   0  0
   -3.0588   -2.9083    0.0000 N   0  0
   -2.3468   -2.5000    0.0000 C   0  0  1  0  0  0
   -2.3468   -1.6750    0.0000 C   0  0  2  0  0  0
   -3.0588   -1.2583    0.0000 C   0  0
   -1.6311   -1.2646    0.0000 C   0  0
   -1.6329   -2.9135    0.0000 C   0  0
   -0.9179   -1.6792    0.0000 O   0  0
   -1.6287   -0.4396    0.0000 N   0  0
   -0.9130   -0.0292    0.0000 O   0  0
   -1.6341   -3.7385    0.0000 O   0  0
    0.8532   -1.3157    0.0000 C   0  0
    1.6508   -1.5308    0.0000 C   0  0
    2.2338   -0.9482    0.0000 C   0  0
    2.0205   -0.1504    0.0000 C   0  0
    1.2188    0.0617    0.0000 C   0  0
    0.6392   -0.5224    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5  6  1  0
 12 14  1  6
  6  7  1  0
 11 15  1  1
  7  8  1  0
 14 16  2  0
  8  4  1  0
 14 17  1  0
  2  9  1  0
 17 18  1  0
 15  4  1  0
  1  3  1  0
 15 19  2  0
  2  1  1  0
 20 21  2  0
  3  2  1  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
  7 20  1  1
M  END

><pIC50 value against TTDC00104>
6.01772876696043

><pIC50 value against TTDS00249>
7.03621217265444

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
    1.9500  -15.6167    0.0000 N   0  0
    2.3583  -16.3292    0.0000 C   0  0
    3.1750  -16.3318    0.0000 C   0  0
    3.5895  -15.6236    0.0000 C   0  0
    3.1812  -14.9111    0.0000 C   0  0
    2.3583  -14.9068    0.0000 C   0  0
   -0.9000  -14.7917    0.0000 C   0  0  2  0  0  0
   -0.9000  -15.6167    0.0000 C   0  0
   -0.1880  -16.0250    0.0000 N   0  0
    0.5240  -15.6167    0.0000 C   0  0  1  0  0  0
    0.5240  -14.7917    0.0000 C   0  0  2  0  0  0
   -0.1880  -14.3750    0.0000 C   0  0
    1.2397  -14.3813    0.0000 C   0  0
    1.2379  -16.0302    0.0000 C   0  0
    1.9530  -14.7959    0.0000 O   0  0
    1.2421  -13.5563    0.0000 N   0  0
    1.9578  -13.1459    0.0000 O   0  0
    1.2367  -16.8552    0.0000 O   0  0
   -1.6157  -14.3813    0.0000 O   0  0
   -2.3289  -14.7959    0.0000 C   0  0
   -3.0446  -14.3854    0.0000 N   0  0
   -2.3265  -15.6208    0.0000 O   0  0
   -3.1354  -13.5669    0.0000 C   0  0
   -3.9429  -13.3977    0.0000 C   0  0
   -4.3533  -14.1134    0.0000 C   0  0
   -3.7994  -14.7248    0.0000 C   0  0
    4.4104  -15.6270    0.0000 C   0  0
    4.8190  -16.3450    0.0000 C   0  0
    5.6432  -16.3491    0.0000 C   0  0
    6.0598  -15.6360    0.0000 C   0  0
    5.6461  -14.9173    0.0000 C   0  0
    4.8233  -14.9167    0.0000 C   0  0
 13 16  1  0
  1  6  1  0
 16 17  1  0
 14  1  1  0
  2  3  1  0
 14 18  2  0
  3  4  1  0
  7 19  1  1
  4  5  1  0
 19 20  1  0
  7 12  1  0
 20 21  1  0
  8  9  1  0
 20 22  2  0
 21 23  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 11 13  1  6
 27 28  2  0
 10 14  1  1
 28 29  1  0
  7  8  1  0
 29 30  2  0
 13 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 32 27  1  0
  4 27  1  0
M  END

><pIC50 value against TTDC00104>
6.99139982823808

><pIC50 value against TTDS00249>
7.3767507096021

$$$$

  CDK    9/16/09,10:8

 32 35  0  0  0  0  0  0  0  0999 V2000
   16.7606  -10.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7606  -11.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4750  -11.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1940  -11.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1940  -10.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4750   -9.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9089   -9.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6229  -10.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9098   -9.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1957   -8.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9079  -11.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6229  -11.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9068  -12.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1902  -12.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1871  -13.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8991  -14.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6159  -13.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6207  -12.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8971  -14.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1790  -15.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1743  -16.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8872  -16.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6062  -16.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6073  -15.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0452   -9.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3317  -10.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6162   -9.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3337  -11.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6720  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9287  -12.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7538  -12.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0067  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
 13 18  1  0  0  0  0 
 14 15  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 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  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 
 11 12  2  0  0  0  0 
  1 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  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDS00249>
7.55284196865778

$$$$

  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 TTDS00249>
7.16749108729376

$$$$

          11290713132D 1   1.00000     0.00000     0

 27 31  0     1  0            999 V2000
    5.1083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9333   -0.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5208    0.6620    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9333   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6454   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3574   -0.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3574   -0.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6454    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0730    0.3562    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0712   -1.2927    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7863   -0.0584    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0755    1.1812    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0700   -2.1177    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7863   -0.8812    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3622    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3546   -2.5281    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3514   -3.3495    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0634   -3.7669    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7803   -3.3567    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7852   -2.5291    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0583   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3392   -4.9977    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3338   -5.8217    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0460   -6.2394    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7652   -5.8270    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7671   -5.0043    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3261   -4.1143    0.0000 C   0  0  0  0  0  0           0  0  0
 10 13  1  0     0  0
  2  8  1  0     0  0
 10 14  2  0     0  0
  4  5  1  0     0  0
 12 15  1  0     0  0
 13 16  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  1  3  1  0     0  0
  7  9  1  6     0  0
 13 20  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 18 21  1  0     0  0
  6 10  1  1     0  0
 21 22  2  0     0  0
  2  1  1  0     0  0
 22 23  1  0     0  0
  9 11  2  0     0  0
 23 24  2  0     0  0
  3  2  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  2  4  1  0     0  0
 19 27  1  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.45593195564972

><pIC50 value against TTDS00249>
6.55284196865778

$$$$

  CDK    9/16/09,10:8

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.6571    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6571    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8055    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5195    0.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923    2.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8045   -0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5195    0.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033   -1.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0867   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836   -2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956   -2.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5125   -2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5173   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937   -3.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0756   -4.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709   -4.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7837   -5.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5028   -4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5038   -4.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9416    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127    1.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2301    0.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
 13 18  1  0  0  0  0 
 14 15  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 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  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 
 11 12  2  0  0  0  0 
  1 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  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.56703070912559

><pIC50 value against TTDS00249>
7.00436480540245

$$$$

  CDK    9/16/09,10:8

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5589   -9.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589  -10.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732  -11.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922  -10.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922   -9.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732   -9.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070   -9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209   -9.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -8.5841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938   -8.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060  -11.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209  -10.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048  -11.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882  -12.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852  -13.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971  -13.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4139  -13.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4187  -12.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952  -14.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771  -14.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725  -15.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852  -16.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042  -15.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052  -14.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -9.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -9.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320  -10.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341  -12.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494  -11.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510  -11.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330  -13.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  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 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  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 
 11 12  2  0  0  0  0 
  1 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  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  1  6  1  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 13 18  1  0  0  0  0 
 31 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.16749108729376

><pIC50 value against TTDS00249>
7

$$$$

  SciTegic01161211242D

 30 32  0  0  0  0            999 V2000
   10.1208   -8.8625    0.0000 C   0  0
   12.9740   -9.6907    0.0000 N   0  0
   13.5574  -10.2741    0.0000 C   0  0
   14.2924   -9.8996    0.0000 C   0  0
   14.1634   -9.0847    0.0000 C   0  0  1  0  0  0
   13.3486   -8.9557    0.0000 C   0  0
   10.1208   -9.6875    0.0000 C   0  0
   10.8329  -10.0958    0.0000 N   0  0
   11.5449   -9.6875    0.0000 C   0  0  1  0  0  0
   11.5449   -8.8625    0.0000 C   0  0  2  0  0  0
   10.8329   -8.4458    0.0000 C   0  0
   12.2605   -8.4521    0.0000 C   0  0
   12.2587  -10.1010    0.0000 C   0  0
   12.9738   -8.8667    0.0000 O   0  0
   12.2630   -7.6271    0.0000 N   0  0
   12.9786   -7.2167    0.0000 O   0  0
   12.2575  -10.9260    0.0000 O   0  0
   14.7448   -8.5032    0.0000 C   0  0
   15.5425   -8.7183    0.0000 C   0  0
   16.1255   -8.1357    0.0000 C   0  0
   15.9122   -7.3379    0.0000 C   0  0
   15.1104   -7.1258    0.0000 C   0  0
   14.5309   -7.7099    0.0000 C   0  0
    9.4052   -8.4521    0.0000 N   0  0
    9.4027   -7.6271    0.0000 C   0  0
    8.6919   -8.8667    0.0000 C   0  0
    7.9762   -8.4563    0.0000 C   0  0
    8.6943   -9.6917    0.0000 O   0  0
    7.9738   -7.6313    0.0000 C   0  0
    7.2630   -8.8709    0.0000 C   0  0
 12 15  1  0
  3  4  1  0
 15 16  1  0
 13  2  1  0
  4  5  1  0
 13 17  2  0
  5  6  1  0
  1 11  1  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
  8  9  1  0
 20 21  2  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  5 18  1  1
  6  2  1  0
  1 24  1  0
 10 12  1  6
 24 25  1  0
  1  7  1  0
 24 26  1  0
  9 13  1  1
 26 27  1  0
  2  3  1  0
 26 28  2  0
 12 14  2  0
 27 29  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
6.29929628285498

><pIC50 value against TTDS00249>
7.2839966563652

$$$$

  CDK    9/16/09,10:8

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.1669   -5.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   -5.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000   -5.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000   -5.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -4.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149   -4.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290   -5.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139   -6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128   -7.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290   -5.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965   -8.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7216   -8.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774   -7.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631   -9.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7791   -9.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2203  -10.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455  -10.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4274   -9.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9839   -9.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -4.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -5.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -4.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475   -6.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -7.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143   -8.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165   -8.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833   -6.2783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158   -3.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017   -3.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -5.9671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -9.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  6  0  0  0 
  6  7  2  0  0  0  0 
  3  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  9  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 13 15  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  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 
  1  2  1  0  0  0  0 
  1  5  1  0  0  0  0 
  2 29  1  0  0  0  0 
 29  3  1  0  0  0  0 
 22 32  1  0  0  0  0 
 32 24  1  0  0  0  0 
  6 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 28 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.77936898055191

><pIC50 value against TTDS00249>
6.79048498545737

$$$$

          11290713132D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    9.6333   -8.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4583   -8.8458    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0458   -8.1296    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4583   -9.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1704  -10.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8824   -9.6708    0.0000 C   0  0  1  0  0  0           0  0  0
   11.8824   -8.8458    0.0000 C   0  0  2  0  0  0           0  0  0
   11.1704   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5980   -8.4354    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5962  -10.0844    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3113   -8.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6005   -7.6104    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3113   -9.6729    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8872   -7.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5950  -10.9094    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9306  -11.3920    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1844  -12.1770    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0095  -12.1782    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2654  -11.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4935  -12.8463    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1525  -13.5982    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6357  -14.2659    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4573  -14.1811    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7932  -13.4229    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3078  -12.7584    0.0000 C   0  0  0  0  0  0           0  0  0
  9 12  1  0     0  0
  2  4  1  0     0  0
 10 13  2  0     0  0
  2  8  1  0     0  0
 12 14  1  0     0  0
  4  5  1  0     0  0
 10 15  1  0     0  0
 15 16  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  1  3  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  7  9  1  6     0  0
 18 20  1  1     0  0
 20 21  2  0     0  0
  6 10  1  1     0  0
 21 22  1  0     0  0
  2  1  1  0     0  0
 22 23  2  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
  3  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDS00249>
7.88605664769316

$$$$

  SciTegic01161211232D

 26 29  0  0  0  0            999 V2000
   12.9939  -16.3945    0.0000 N   0  0
   13.4023  -17.1071    0.0000 C   0  0
   14.2191  -17.1097    0.0000 C   0  0
   14.6337  -16.4014    0.0000 C   0  0
   14.2253  -15.6888    0.0000 C   0  0
   13.4023  -15.6845    0.0000 C   0  0
    9.3185  -15.5808    0.0000 C   0  0
   10.1434  -15.5693    0.0000 C   0  0
    9.7209  -14.8607    0.0000 C   0  0
   10.1434  -16.3945    0.0000 C   0  0
   10.8555  -16.8029    0.0000 N   0  0
   11.5677  -16.3945    0.0000 C   0  0  1  0  0  0
   11.5677  -15.5693    0.0000 C   0  0  2  0  0  0
   10.8555  -15.1526    0.0000 C   0  0
   12.2835  -15.1589    0.0000 C   0  0
   12.2817  -16.8081    0.0000 C   0  0
   12.9968  -15.5735    0.0000 O   0  0
   12.2859  -14.3337    0.0000 N   0  0
   13.0017  -13.9233    0.0000 O   0  0
   12.2805  -17.6332    0.0000 O   0  0
   15.4546  -16.4048    0.0000 C   0  0
   15.8633  -17.1229    0.0000 C   0  0
   16.6876  -17.1270    0.0000 C   0  0
   17.1043  -16.4138    0.0000 C   0  0
   16.6906  -15.6950    0.0000 C   0  0
   15.8676  -15.6944    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9  8  1  0
 13 15  1  6
  7  9  1  0
 12 16  1  1
 15 17  2  0
  1  2  1  0
 15 18  1  0
  1  6  1  0
 18 19  1  0
 16  1  1  0
  8 10  1  0
 16 20  2  0
  2  3  1  0
  3  4  2  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
  8  7  1  0
 24 25  1  0
  8 14  1  0
 25 26  2  0
 26 21  1  0
  4 21  1  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
   -1.6541   -6.2917    0.0000 C   0  0  1  0  0  0
   -1.6541   -7.1167    0.0000 C   0  0
   -0.9421   -7.5250    0.0000 N   0  0
   -0.2301   -7.1167    0.0000 C   0  0  1  0  0  0
   -0.2301   -6.2917    0.0000 C   0  0  2  0  0  0
   -0.9421   -5.8750    0.0000 C   0  0
    0.4856   -5.8813    0.0000 C   0  0
    0.4838   -7.5302    0.0000 C   0  0
    1.1988   -6.2959    0.0000 O   0  0
    0.4880   -5.0563    0.0000 N   0  0
    1.2037   -4.6459    0.0000 O   0  0
    0.4826   -8.3552    0.0000 O   0  0
   -2.3698   -5.8813    0.0000 O   0  0
   -3.0831   -6.2959    0.0000 C   0  0
   -3.7988   -5.8855    0.0000 N   0  0
   -3.0806   -7.1209    0.0000 O   0  0
   -3.8901   -5.0624    0.0000 C   0  0
   -4.6976   -4.8932    0.0000 C   0  0
   -5.1080   -5.6090    0.0000 C   0  0
   -4.5541   -6.2203    0.0000 C   0  0
    1.3083   -7.5292    0.0000 N   0  0
    1.7202   -8.2446    0.0000 C   0  0
    2.5412   -8.2456    0.0000 C   0  0
    2.9565   -7.5328    0.0000 C   0  0
    2.5446   -6.8174    0.0000 C   0  0
    1.7174   -6.8147    0.0000 C   0  0
    3.7774   -7.5354    0.0000 C   0  0
    4.1875   -8.2525    0.0000 C   0  0
    5.0117   -8.2550    0.0000 C   0  0
    5.4269   -7.5411    0.0000 C   0  0
    5.0118   -6.8232    0.0000 C   0  0
    4.1889   -6.8242    0.0000 C   0  0
 14 16  2  0
 15 17  1  0
  5  7  1  6
  4  8  1  1
  7  9  2  0
  7 10  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  1  2  1  0
  8 21  1  0
 21 22  1  0
 10 11  1  0
  8 12  2  0
  1  6  1  0
  2  3  1  0
 21 26  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
  1 13  1  6
  3  4  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  5  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  5  6  1  0
 31 32  2  0
 32 27  1  0
 24 27  1  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDS00249>
7.52287874528034

$$$$

          11290713132D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
   10.7458   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5708   -8.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   11.1583   -7.6255    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5708   -9.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2829   -9.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9949   -9.1667    0.0000 C   0  0  1  0  0  0           0  0  0
   12.9949   -8.3417    0.0000 C   0  0  2  0  0  0           0  0  0
   12.2829   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7105   -7.9313    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7087   -9.5802    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4238   -8.3459    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7130   -7.1063    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7075  -10.4052    0.0000 N   0  0  3  0  0  0           0  0  0
   14.4238   -9.1687    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9997   -6.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9921  -10.8156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9889  -11.6370    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7009  -12.0544    0.0000 C   0  0  3  0  0  0           0  0  0
   14.4178  -11.6442    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4227  -10.8166    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6958  -12.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9767  -13.2852    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9713  -14.1092    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6835  -14.5269    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4027  -14.1145    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4046  -13.2918    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
 10 13  1  0     0  0
  2  8  1  0     0  0
 10 14  2  0     0  0
  4  5  1  0     0  0
 12 15  1  0     0  0
 13 16  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  1  3  1  0     0  0
  7  9  1  6     0  0
 13 20  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 18 21  1  0     0  0
  6 10  1  1     0  0
 21 22  2  0     0  0
  2  1  1  0     0  0
 22 23  1  0     0  0
  9 11  2  0     0  0
 23 24  2  0     0  0
  3  2  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.35066514128786

><pIC50 value against TTDS00249>
6.85387196432176

$$$$

  CDK    9/16/09,10:8

 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.7173    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    0.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    1.9274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    2.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -0.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -1.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -3.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -3.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -5.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -5.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -4.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
  5  6  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  1  6  1  0  0  0  0 
 13 18  1  0  0  0  0 
 14 15  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 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  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 
M  END

><pIC50 value against TTDC00104>
6.74472749489669

><pIC50 value against TTDS00249>
6.32790214206428

$$$$

  CDK    9/16/09,10:8

 33 36  0  0  0  0  0  0  0  0999 V2000
   13.3953  -20.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3953  -21.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1097  -21.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8286  -21.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8286  -20.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1097  -20.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5434  -20.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2573  -20.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5442  -19.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8303  -18.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5424  -21.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2573  -21.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5412  -22.5296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8247  -22.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8216  -23.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5335  -24.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2503  -23.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2551  -22.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5317  -25.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8136  -25.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089  -26.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5216  -26.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2406  -26.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2416  -25.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6799  -20.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9665  -20.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511  -20.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9685  -21.2901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2548  -21.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2548  -22.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9682  -22.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6835  -22.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6851  -21.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 18  1  0  0  0  0 
 14 15  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 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  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 
 11 12  2  0  0  0  0 
  1 25  1  1  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  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  1  6  1  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.96257350205938

><pIC50 value against TTDS00249>
6.76955107862173

$$$$

  CDK    9/16/09,10:8

 43 46  0  0  0  0  0  0  0  0999 V2000
    4.7290   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   -1.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -3.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -5.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -6.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -5.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -7.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -9.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -9.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -9.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -2.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074   -1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943    0.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    0.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5924   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913   -3.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074   -1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -4.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   -4.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559   -3.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4415   -5.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -5.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   -6.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   -6.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059   -5.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624   -5.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 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 
 21 26  1  0  0  0  0 
 22 23  1  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 
  6  7  1  0  0  0  0 
 25 27  1  6  0  0  0 
 12 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 27 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 24 31  1  1  0  0  0 
 15 16  2  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 32  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 38 39  2  0  0  0  0 
 19 20  2  0  0  0  0 
 39 40  1  0  0  0  0 
 20 15  1  0  0  0  0 
 40 41  2  0  0  0  0 
  2  3  2  0  0  0  0 
 41 42  1  0  0  0  0 
 21 22  1  0  0  0  0 
 42 43  2  0  0  0  0 
 43 38  1  0  0  0  0 
 36 38  1  0  0  0  0 
 21  1  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.89380910273658

><pIC50 value against TTDS00249>
6.86327943284359

$$$$

  CDK    9/16/09,10:8

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0170  -20.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0170  -21.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7314  -21.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505  -21.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505  -20.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7314  -20.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1653  -20.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8793  -20.7540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1662  -19.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4521  -19.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643  -21.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8793  -21.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1632  -22.8204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4466  -23.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4435  -24.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1555  -24.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8724  -24.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8771  -23.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1536  -25.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4354  -25.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4308  -26.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1437  -26.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8626  -26.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8637  -25.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3016  -20.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882  -20.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8727  -20.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5902  -21.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7303  -22.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8763  -21.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8763  -22.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5899  -23.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051  -22.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3068  -21.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  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 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  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 
 11 12  2  0  0  0  0 
  1 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  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
  1  2  1  0  0  0  0 
  3 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  1  6  1  0  0  0  0 
 13 18  1  0  0  0  0 
 28 34  1  0  0  0  0 
 30 31  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 
M  END

><pIC50 value against TTDC00104>
7.09151498112135

><pIC50 value against TTDS00249>
6.99139982823808

$$$$

  CDK    9/16/09,10:8

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.9023  -10.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997  -10.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -9.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997  -10.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142  -11.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1332  -10.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1332  -10.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142   -9.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481   -9.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621  -10.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8490   -8.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349   -8.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8471  -11.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621  -10.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460  -12.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294  -12.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263  -13.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8383  -13.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5551  -13.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5599  -12.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8363  -14.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181  -15.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135  -15.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8264  -16.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453  -15.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464  -15.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0 
  6 13  1  1  0  0  0 
  2  8  1  0  0  0  0 
 13 14  2  0  0  0  0 
  4  5  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  3  1  0  0  0  0 
  7  9  1  6  0  0  0 
 15 20  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  2  0  0  0  0 
  2  1  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  3  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.70996538863748

><pIC50 value against TTDS00249>
7.2839966563652

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
    1.9664   -8.1436    0.0000 N   0  0
    2.3771   -8.8571    0.0000 C   0  0
    3.1944   -8.8597    0.0000 C   0  0
    3.6072   -8.1505    0.0000 N   0  0
    3.2005   -7.4411    0.0000 C   0  0
    2.3771   -7.4368    0.0000 C   0  0
   -0.8836   -7.3180    0.0000 C   0  0  2  0  0  0
   -0.8836   -8.1436    0.0000 C   0  0
   -0.1706   -8.5544    0.0000 N   0  0
    0.5425   -8.1436    0.0000 C   0  0  1  0  0  0
    0.5425   -7.3180    0.0000 C   0  0  2  0  0  0
   -0.1706   -6.9032    0.0000 C   0  0
    1.2550   -6.9094    0.0000 C   0  0
    1.2532   -8.5595    0.0000 C   0  0
    1.9694   -7.3222    0.0000 O   0  0
    1.2575   -6.0838    0.0000 N   0  0
    1.9742   -5.6711    0.0000 O   0  0
    1.2520   -9.3850    0.0000 O   0  0
   -1.6003   -6.9094    0.0000 O   0  0
   -2.3147   -7.3222    0.0000 C   0  0
   -3.0314   -6.9136    0.0000 N   0  0
   -2.3123   -8.1477    0.0000 O   0  0
   -3.1218   -6.0944    0.0000 C   0  0
   -3.9299   -5.9260    0.0000 C   0  0
   -4.3386   -6.6428    0.0000 C   0  0
   -3.7871   -7.2514    0.0000 C   0  0
    4.4286   -8.1539    0.0000 C   0  0
    4.8395   -8.8729    0.0000 C   0  0
    5.6643   -8.8770    0.0000 C   0  0
    6.0791   -8.1629    0.0000 C   0  0
    5.6673   -7.4473    0.0000 C   0  0
    4.8438   -7.4467    0.0000 C   0  0
   -0.1706   -9.3798    0.0000 C   0  0
   -0.8858   -9.7945    0.0000 O   0  0
    0.5452   -9.7945    0.0000 O   0  0
   -1.6031   -9.3868    0.0000 C   0  0
  2  3  1  0
 14 18  2  0
  3  4  1  0
  7 19  1  1
  4  5  1  0
 19 20  1  0
  7 12  1  0
 20 21  1  0
  8  9  1  0
 20 22  2  0
 21 23  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 11 13  1  6
 27 28  2  0
 10 14  1  1
 28 29  1  0
  7  8  1  0
 29 30  2  0
 13 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 32 27  1  0
  4 27  1  0
 13 16  1  0
  9 33  1  0
  1  6  1  0
 16 17  1  0
 33 34  1  0
 33 35  2  0
 14  1  1  0
 34 36  1  0
M  END

><pIC50 value against TTDC00104>
6.21253952548158

><pIC50 value against TTDS00249>
8.09151498112135

$$$$

  SciTegic01161211262D

 31 34  0  0  0  0            999 V2000
    8.8958   -1.9167    0.0000 C   0  0
   11.7490   -2.7449    0.0000 N   0  0
   12.3324   -3.3282    0.0000 C   0  0
   13.0674   -2.9537    0.0000 C   0  0
   12.9384   -2.1389    0.0000 C   0  0  1  0  0  0
   12.1236   -2.0099    0.0000 C   0  0
    8.8958   -2.7417    0.0000 C   0  0
    9.6079   -3.1500    0.0000 N   0  0
   10.3199   -2.7417    0.0000 C   0  0  1  0  0  0
   10.3199   -1.9167    0.0000 C   0  0  2  0  0  0
    9.6079   -1.5000    0.0000 C   0  0
   11.0355   -1.5063    0.0000 C   0  0
   11.0337   -3.1552    0.0000 C   0  0
   11.7488   -1.9209    0.0000 O   0  0
   11.0380   -0.6813    0.0000 N   0  0
   11.7536   -0.2709    0.0000 O   0  0
   11.0325   -3.9802    0.0000 O   0  0
   13.5198   -1.5574    0.0000 C   0  0
   14.3175   -1.7725    0.0000 C   0  0
   14.9005   -1.1899    0.0000 C   0  0
   14.6872   -0.3920    0.0000 C   0  0
   13.8854   -0.1800    0.0000 C   0  0
   13.3059   -0.7641    0.0000 C   0  0
    8.1802   -1.5063    0.0000 C   0  0
    7.4669   -1.9209    0.0000 C   0  0
    6.7512   -1.5104    0.0000 N   0  0
    7.4693   -2.7458    0.0000 O   0  0
    6.6604   -0.6919    0.0000 C   0  0
    5.8529   -0.5227    0.0000 C   0  0
    5.4425   -1.2384    0.0000 C   0  0
    5.9964   -1.8498    0.0000 C   0  0
  3  4  1  0
 15 16  1  0
 13  2  1  0
  4  5  1  0
 13 17  2  0
  5  6  1  0
  1 11  1  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
  8  9  1  0
 20 21  2  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  5 18  1  1
  6  2  1  0
  1 24  1  0
 10 12  1  6
 24 25  1  0
  1  7  1  0
 25 26  1  0
  9 13  1  1
 25 27  2  0
 26 28  1  0
  2  3  1  0
 12 14  2  0
 12 15  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END

><pIC50 value against TTDC00104>
6.43770713554353

><pIC50 value against TTDS00249>
8.2518119729938

$$$$

  CDK    9/16/09,10:8

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.8049  -19.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049  -20.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905  -21.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715  -20.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715  -19.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905  -19.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566  -19.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574  -19.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557  -18.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698  -18.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576  -21.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574  -20.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587  -21.9822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753  -22.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784  -23.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664  -23.6296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505  -23.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552  -22.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683  -24.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865  -24.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911  -25.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782  -26.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407  -25.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418  -24.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204  -19.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338  -19.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494  -19.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318  -20.7426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973  -21.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405  -22.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155  -22.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625  -21.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289  -22.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 18  1  0  0  0  0 
 14 15  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 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  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 
 11 12  2  0  0  0  0 
  1 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  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
  1  6  1  0  0  0  0 
 31 33  1  6  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.80687540164554

><pIC50 value against TTDS00249>
6.6458915608526

$$$$

  CDK    9/16/09,10:8

 33 36  0  0  0  0  0  0  0  0999 V2000
   13.6712   -9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6712  -10.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3856  -11.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1046  -10.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1046   -9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3856   -9.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8194   -9.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5334   -9.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8202   -8.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1062   -8.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8184  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5334  -10.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8172  -11.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1006  -12.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0976  -13.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8095  -13.6099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5264  -13.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5312  -12.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8077  -14.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0895  -14.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0849  -15.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7977  -16.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5167  -15.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5177  -14.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9557   -9.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2423   -9.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5269   -9.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2442  -10.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5327  -11.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5327  -11.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2463  -12.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9616  -11.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9633  -11.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 18  1  0  0  0  0 
 14 15  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 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  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 
 11 12  2  0  0  0  0 
  1 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  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  1  6  1  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.62708799702989

><pIC50 value against TTDS00249>
6.68193666503724

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
    3.0667  -24.1250    0.0000 N   0  0
    3.4750  -24.8375    0.0000 C   0  0
    4.2917  -24.8401    0.0000 C   0  0
    4.7062  -24.1319    0.0000 C   0  0
    4.2979  -23.4194    0.0000 C   0  0
    3.4750  -23.4151    0.0000 C   0  0
    0.2167  -23.3000    0.0000 C   0  0
    0.2167  -24.1250    0.0000 C   0  0
    0.9287  -24.5333    0.0000 N   0  0
    1.6407  -24.1250    0.0000 C   0  0  1  0  0  0
    1.6407  -23.3000    0.0000 C   0  0  2  0  0  0
    0.9287  -22.8833    0.0000 C   0  0
    2.3564  -22.8896    0.0000 C   0  0
    2.3546  -24.5385    0.0000 C   0  0
    3.0696  -23.3042    0.0000 O   0  0
    2.3588  -22.0646    0.0000 N   0  0
    3.0745  -21.6542    0.0000 O   0  0
    2.3534  -25.3635    0.0000 O   0  0
   -0.4990  -22.8896    0.0000 C   0  0
   -1.2123  -23.3042    0.0000 C   0  0
   -1.9279  -22.8938    0.0000 N   0  0
   -1.2099  -24.1292    0.0000 O   0  0
   -2.0187  -22.0752    0.0000 C   0  0
   -2.8262  -21.9060    0.0000 C   0  0
   -3.2367  -22.6218    0.0000 C   0  0
   -2.6828  -23.2331    0.0000 C   0  0
    5.5270  -24.1353    0.0000 C   0  0
    5.9356  -24.8533    0.0000 C   0  0
    6.7598  -24.8574    0.0000 C   0  0
    7.1764  -24.1443    0.0000 C   0  0
    6.7628  -23.4256    0.0000 C   0  0
    5.9399  -23.4250    0.0000 C   0  0
 13 16  1  0
  1  6  1  0
 16 17  1  0
 14  1  1  0
  2  3  1  0
 14 18  2  0
  3  4  2  0
  7 19  1  0
  4  5  1  0
 19 20  1  0
  7 12  1  0
 20 21  1  0
  8  9  1  0
 20 22  2  0
 21 23  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 11 13  1  6
 27 28  2  0
 10 14  1  1
 28 29  1  0
  7  8  1  0
 29 30  2  0
 13 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 32 27  1  0
  4 27  1  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDS00249>
8.36653154442041

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
    9.8661  -22.3069    0.0000 N   0  0
   14.8618  -23.5426    0.0000 N   0  0
   15.2723  -24.2557    0.0000 C   0  0
   16.0889  -24.2583    0.0000 C   0  0
   16.5014  -23.5495    0.0000 N   0  0
   16.0951  -22.8364    0.0000 C   0  0
   15.2723  -22.8322    0.0000 C   0  0
   12.0138  -22.7176    0.0000 C   0  0  2  0  0  0
   12.0138  -23.5426    0.0000 C   0  0
   12.7264  -23.9489    0.0000 N   0  0
   13.4390  -23.5426    0.0000 C   0  0  1  0  0  0
   13.4390  -22.7176    0.0000 C   0  0  2  0  0  0
   12.7264  -22.2990    0.0000 C   0  0
   14.1510  -22.3052    0.0000 C   0  0
   14.1492  -23.9541    0.0000 C   0  0
   14.8648  -22.7218    0.0000 O   0  0
   14.1534  -21.4802    0.0000 N   0  0
   14.8696  -21.0719    0.0000 O   0  0
   14.1480  -24.7791    0.0000 O   0  0
   11.2977  -22.3052    0.0000 O   0  0
   10.5838  -22.7218    0.0000 C   0  0
   10.5862  -23.5468    0.0000 O   0  0
   17.3222  -23.5529    0.0000 C   0  0
   17.7328  -24.2714    0.0000 C   0  0
   18.5570  -24.2755    0.0000 C   0  0
   18.9715  -23.5618    0.0000 C   0  0
   18.5600  -22.8426    0.0000 C   0  0
   17.7371  -22.8420    0.0000 C   0  0
   12.7264  -24.7739    0.0000 C   0  0
    9.8726  -21.4810    0.0000 C   0  0
    9.1589  -21.0663    0.0000 C   0  0
    8.4382  -21.4769    0.0000 C   0  0
    8.4358  -22.3069    0.0000 C   0  0
    9.1541  -22.7264    0.0000 C   0  0
  2  7  1  0
 17 18  1  0
 15  2  1  0
  3  4  1  0
 15 19  2  0
  4  5  1  0
  8 20  1  1
  5  6  1  0
 20 21  1  0
 21  1  1  0
  8 13  1  0
 21 22  2  0
  9 10  1  0
 10 11  1  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
 12 13  1  0
 25 26  2  0
  6  7  1  0
 26 27  1  0
 12 14  1  6
 27 28  2  0
 28 23  1  0
  5 23  1  0
 10 29  1  0
  1 30  1  0
 11 15  1  1
  8  9  1  0
 14 16  2  0
  2  3  1  0
 14 17  1  0
  1 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00104>
6.46344155742847

><pIC50 value against TTDS00249>
8.13667713987954

$$$$

  SciTegic01161211232D

 32 34  0  0  0  0            999 V2000
    4.9395   -1.3433    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6021   -2.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.0351   -3.6026    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.4469   -5.2297    0.0000 C   0  0
    2.9152   -5.5365    0.0000 C   0  0
    3.6607   -4.2349    0.0000 C   0  0  1  0  0  0
    2.6532   -3.1236    0.0000 C   0  0
    5.1527   -4.0728    0.0000 C   0  0
    5.8565   -2.7538    0.0000 C   0  0
    7.3556   -2.7045    0.0000 C   0  0
    8.1479   -3.9781    0.0000 C   0  0
    7.4411   -5.3011    0.0000 C   0  0
    5.9419   -5.3504    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.3421    3.1476    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -2.0570    7.5366    0.0000 C   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -0.0935    6.1100    0.0000 C   0  0
   10.6479    1.0001    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  1
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 16 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  7 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
M  END

><pIC50 value against TTDC00104>
6.2958494831602

><pIC50 value against TTDS00249>
7.55284196865778

$$$$

  SciTegic01161211242D

 31 33  0  0  0  0            999 V2000
   14.1262   -9.6332    0.0000 N   0  0
   14.5370  -10.3468    0.0000 C   0  0
   15.3542  -10.3494    0.0000 C   0  0
   15.7670   -9.6401    0.0000 N   0  0
   15.3604   -8.9265    0.0000 C   0  0
   14.5370   -8.9222    0.0000 C   0  0
   11.2761   -8.8076    0.0000 C   0  0  2  0  0  0
   11.2761   -9.6332    0.0000 C   0  0
   11.9892  -10.0398    0.0000 N   0  0
   12.7023   -9.6332    0.0000 C   0  0  1  0  0  0
   12.7023   -8.8076    0.0000 C   0  0  2  0  0  0
   11.9892   -8.3886    0.0000 C   0  0
   13.4148   -8.3949    0.0000 C   0  0
   13.4130  -10.0449    0.0000 C   0  0
   14.1292   -8.8118    0.0000 O   0  0
   13.4173   -7.5693    0.0000 N   0  0
   14.1340   -7.1607    0.0000 O   0  0
   13.4118  -10.8706    0.0000 O   0  0
   10.5594   -8.3949    0.0000 O   0  0
    9.8450   -8.8118    0.0000 C   0  0
    9.1283   -8.3990    0.0000 N   0  0
    9.8474   -9.6374    0.0000 O   0  0
    8.3726   -8.7411    0.0000 C   0  0
   16.5885   -9.6435    0.0000 C   0  0
   16.9994  -10.3626    0.0000 C   0  0
   17.8242  -10.3667    0.0000 C   0  0
   18.2390   -9.6524    0.0000 C   0  0
   17.8272   -8.9327    0.0000 C   0  0
   17.0037   -8.9321    0.0000 C   0  0
   11.9892  -10.8654    0.0000 C   0  0
    9.1683   -7.5785    0.0000 C   0  0
  1  2  1  0
 13 16  1  0
  1  6  1  0
 16 17  1  0
 14  1  1  0
  2  3  1  0
 14 18  2  0
  3  4  1  0
  7 19  1  1
  4  5  1  0
 19 20  1  0
  7 12  1  0
 20 21  1  0
  8  9  1  0
 20 22  2  0
  9 10  1  0
 23 21  1  0
 10 11  1  0
 11 12  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 11 13  1  6
 26 27  2  0
 27 28  1  0
 10 14  1  1
 28 29  2  0
 29 24  1  0
  4 24  1  0
  7  8  1  0
  9 30  1  0
 13 15  2  0
 21 31  1  0
M  END

><pIC50 value against TTDC00104>
6.13667713987954

><pIC50 value against TTDS00249>
7.50863830616573

$$$$

  SciTegic01161211222D

 25 28  0  0  0  0            999 V2000
   -4.6789    0.2134    0.0000 C   0  0
   -3.8541    0.2250    0.0000 C   0  0
   -4.2765    0.9335    0.0000 C   0  0
   -1.0009   -0.6032    0.0000 N   0  0
   -0.4176   -1.1866    0.0000 C   0  0
    0.3175   -0.8121    0.0000 C   0  0
    0.1884    0.0028    0.0000 C   0  0
   -0.6264    0.1318    0.0000 C   0  0
   -3.8541   -0.6000    0.0000 C   0  0
   -3.1421   -1.0083    0.0000 N   0  0
   -2.4301   -0.6000    0.0000 C   0  0  1  0  0  0
   -2.4301    0.2250    0.0000 C   0  0  2  0  0  0
   -3.1421    0.6417    0.0000 C   0  0
   -1.7144    0.6354    0.0000 C   0  0
   -1.7162   -1.0135    0.0000 C   0  0
   -1.0012    0.2208    0.0000 O   0  0
   -1.7120    1.4604    0.0000 N   0  0
   -0.9963    1.8708    0.0000 O   0  0
   -1.7174   -1.8385    0.0000 O   0  0
    0.7699    0.5843    0.0000 C   0  0
    1.5675    0.3692    0.0000 C   0  0
    2.1505    0.9518    0.0000 C   0  0
    1.9372    1.7496    0.0000 C   0  0
    1.1355    1.9617    0.0000 C   0  0
    0.5559    1.3776    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5  6  1  0
 12 14  1  6
  6  7  1  0
 11 15  1  1
  7  8  1  0
 14 16  2  0
  8  4  1  0
 14 17  1  0
  2  9  1  0
 17 18  1  0
 15  4  1  0
  1  3  1  0
 15 19  2  0
  2  1  1  0
 20 21  2  0
  3  2  1  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDC00104>
6.01772876696043

><pIC50 value against TTDS00249>
6.44611697335613

$$$$

  SciTegic01161211242D

 31 33  0  0  0  0            999 V2000
   13.0678   -2.4585    0.0000 N   0  0
   13.4761   -3.1711    0.0000 C   0  0
   14.2929   -3.1737    0.0000 C   0  0
   14.7074   -2.4654    0.0000 C   0  0
   14.2991   -1.7528    0.0000 C   0  0
   13.4761   -1.7485    0.0000 C   0  0
   10.2176   -1.6334    0.0000 C   0  0
   10.2176   -2.4585    0.0000 C   0  0
   10.9296   -2.8669    0.0000 N   0  0
   11.6417   -2.4585    0.0000 C   0  0  1  0  0  0
   11.6417   -1.6334    0.0000 C   0  0  2  0  0  0
   10.9296   -1.2168    0.0000 C   0  0
   12.3574   -1.2230    0.0000 C   0  0
   12.3556   -2.8721    0.0000 C   0  0
   13.0707   -1.6376    0.0000 O   0  0
   12.3598   -0.3979    0.0000 N   0  0
   13.0756    0.0125    0.0000 O   0  0
   12.3544   -3.6972    0.0000 O   0  0
    9.5018   -1.2230    0.0000 N   0  0
    9.4994   -0.3979    0.0000 C   0  0
    8.7884   -1.6376    0.0000 C   0  0
    8.0728   -1.2272    0.0000 C   0  0
    8.7908   -2.4627    0.0000 O   0  0
    8.0703   -0.4021    0.0000 C   0  0
    7.3594   -1.6418    0.0000 C   0  0
   15.5283   -2.4689    0.0000 C   0  0
   15.9369   -3.1869    0.0000 C   0  0
   16.7612   -3.1911    0.0000 C   0  0
   17.1778   -2.4779    0.0000 C   0  0
   16.7642   -1.7590    0.0000 C   0  0
   15.9412   -1.7584    0.0000 C   0  0
  1  2  1  0
 13 16  1  0
  1  6  1  0
 16 17  1  0
 14  1  1  0
  2  3  1  0
 14 18  2  0
  3  4  2  0
  7 19  1  0
  4  5  1  0
 19 20  1  0
  7 12  1  0
 19 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 21 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 22 25  1  0
  5  6  1  0
 11 13  1  6
 26 27  2  0
 27 28  1  0
 10 14  1  1
 28 29  2  0
  7  8  1  0
 29 30  1  0
 13 15  2  0
 30 31  2  0
 31 26  1  0
  4 26  1  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDS00249>
7.80966830182971

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
   10.8285   -1.6733    0.0000 N   0  0
   15.8219   -2.9091    0.0000 N   0  0
   16.2322   -3.6219    0.0000 C   0  0
   17.0487   -3.6245    0.0000 C   0  0
   17.4609   -2.9160    0.0000 N   0  0
   17.0548   -2.2032    0.0000 C   0  0
   16.2322   -2.1989    0.0000 C   0  0
   12.9750   -2.0844    0.0000 C   0  0  2  0  0  0
   12.9750   -2.9091    0.0000 C   0  0
   13.6873   -3.3152    0.0000 N   0  0
   14.3996   -2.9091    0.0000 C   0  0  1  0  0  0
   14.3996   -2.0844    0.0000 C   0  0  2  0  0  0
   13.6873   -1.6659    0.0000 C   0  0
   15.1114   -1.6722    0.0000 C   0  0
   15.1096   -3.3204    0.0000 C   0  0
   15.8249   -2.0886    0.0000 O   0  0
   15.1138   -0.8475    0.0000 N   0  0
   15.8297   -0.4393    0.0000 O   0  0
   15.1084   -4.1451    0.0000 O   0  0
   12.2591   -1.6722    0.0000 O   0  0
   11.5456   -2.0886    0.0000 C   0  0
   11.5480   -2.9133    0.0000 O   0  0
   18.2814   -2.9194    0.0000 C   0  0
   18.6920   -3.6376    0.0000 C   0  0
   19.5158   -3.6417    0.0000 C   0  0
   19.9301   -2.9283    0.0000 C   0  0
   19.5188   -2.2093    0.0000 C   0  0
   18.6963   -2.2087    0.0000 C   0  0
   13.6873   -4.1399    0.0000 C   0  0
   10.2505   -2.2709    0.0000 C   0  0
    9.4240   -2.2844    0.0000 C   0  0
   10.8147   -0.8471    0.0000 C   0  0
   10.2176   -0.2693    0.0000 C   0  0
    9.3910   -0.2830    0.0000 C   0  0
    8.8133   -0.8802    0.0000 C   0  0
    8.8267   -1.7067    0.0000 C   0  0
 15  2  1  0
  3  4  1  0
 15 19  2  0
  4  5  1  0
  8 20  1  1
  5  6  1  0
 20 21  1  0
 21  1  1  0
  8 13  1  0
 21 22  2  0
  9 10  1  0
 10 11  1  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
 12 13  1  0
 25 26  2  0
  6  7  1  0
 26 27  1  0
 12 14  1  6
 27 28  2  0
 28 23  1  0
  5 23  1  0
 10 29  1  0
 11 15  1  1
  8  9  1  0
 14 16  2  0
  2  3  1  0
 14 17  1  0
  2  7  1  0
 17 18  1  0
  1 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END

><pIC50 value against TTDC00104>
5.83120797968582

><pIC50 value against TTDS00249>
7.56066730616974

$$$$

  CDK    9/16/09,10:8

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.5039  -20.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039  -21.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182  -21.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372  -21.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372  -20.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182  -19.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520  -19.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659  -20.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528  -19.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388  -18.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510  -21.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659  -21.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -22.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332  -22.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302  -23.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421  -24.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589  -23.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3637  -22.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402  -24.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221  -25.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175  -26.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302  -26.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492  -26.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502  -25.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884  -19.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751  -20.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597  -19.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770  -21.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633  -21.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633  -22.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768  -22.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921  -22.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937  -21.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 18  1  0  0  0  0 
 14 15  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 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  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 
 11 12  2  0  0  0  0 
  1 25  1  6  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  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  1  6  1  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
   13.8211   -2.3975    0.0000 N   0  0
   14.2317   -3.1110    0.0000 C   0  0
   15.0490   -3.1136    0.0000 C   0  0
   15.4616   -2.4044    0.0000 N   0  0
   15.0551   -1.6910    0.0000 C   0  0
   14.2317   -1.6867    0.0000 C   0  0
   10.9714   -1.5721    0.0000 C   0  0  2  0  0  0
   10.9714   -2.3975    0.0000 C   0  0
   11.6844   -2.8041    0.0000 N   0  0
   12.3974   -2.3975    0.0000 C   0  0  1  0  0  0
   12.3974   -1.5721    0.0000 C   0  0  2  0  0  0
   11.6844   -1.1531    0.0000 C   0  0
   13.1099   -1.1594    0.0000 C   0  0
   13.1081   -2.8093    0.0000 C   0  0
   13.8241   -1.5763    0.0000 O   0  0
   13.1123   -0.3339    0.0000 N   0  0
   13.8289    0.0747    0.0000 O   0  0
   13.1069   -3.6346    0.0000 O   0  0
   10.2548   -1.1594    0.0000 O   0  0
    9.5407   -1.5763    0.0000 C   0  0
    8.8240   -1.1636    0.0000 N   0  0
    9.5430   -2.4017    0.0000 O   0  0
    8.7336   -0.3444    0.0000 C   0  0
    7.9256   -0.1761    0.0000 C   0  0
    7.5170   -0.8928    0.0000 C   0  0
    8.0684   -1.5055    0.0000 C   0  0
   16.2829   -2.4079    0.0000 C   0  0
   16.6939   -3.1267    0.0000 C   0  0
   17.5184   -3.1308    0.0000 C   0  0
   17.9332   -2.4168    0.0000 C   0  0
   17.5214   -1.6972    0.0000 C   0  0
   16.6981   -1.6966    0.0000 C   0  0
   11.6844   -3.6295    0.0000 C   0  0
  1  6  1  0
 16 17  1  0
 14  1  1  0
  2  3  1  0
 14 18  2  0
  3  4  1  0
  7 19  1  1
  4  5  1  0
 19 20  1  0
  7 12  1  0
 20 21  1  0
  8  9  1  0
 20 22  2  0
 21 23  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 11 13  1  6
 27 28  2  0
 10 14  1  1
 28 29  1  0
  7  8  1  0
 29 30  2  0
 13 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 32 27  1  0
  4 27  1  0
 13 16  1  0
  9 33  1  0
M  END

><pIC50 value against TTDC00104>
6.3269790928711

><pIC50 value against TTDS00249>
7.93930215964639

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
   13.8804   -9.4966    0.0000 N   0  0
   14.2887  -10.2092    0.0000 C   0  0
   15.1055  -10.2118    0.0000 C   0  0
   15.5200   -9.5035    0.0000 C   0  0
   15.1117   -8.7909    0.0000 C   0  0
   14.2887   -8.7866    0.0000 C   0  0
   11.0301   -8.6715    0.0000 C   0  0
   11.0301   -9.4966    0.0000 C   0  0
   11.7422   -9.9050    0.0000 N   0  0
   12.4542   -9.4966    0.0000 C   0  0  1  0  0  0
   12.4542   -8.6715    0.0000 C   0  0  2  0  0  0
   11.7422   -8.2549    0.0000 C   0  0
   13.1700   -8.2611    0.0000 C   0  0
   13.1682   -9.9102    0.0000 C   0  0
   13.8833   -8.6757    0.0000 O   0  0
   13.1724   -7.4360    0.0000 N   0  0
   13.8882   -7.0256    0.0000 O   0  0
   13.1670  -10.7353    0.0000 O   0  0
   10.3144   -8.2611    0.0000 N   0  0
   10.3120   -7.4360    0.0000 C   0  0
    9.6010   -8.6757    0.0000 C   0  0
    8.8853   -8.2653    0.0000 O   0  0
    9.6034   -9.5008    0.0000 O   0  0
    8.1720   -8.6799    0.0000 C   0  0
   16.3409   -9.5070    0.0000 C   0  0
   16.7495  -10.2250    0.0000 C   0  0
   17.5738  -10.2292    0.0000 C   0  0
   17.9904   -9.5160    0.0000 C   0  0
   17.5768   -8.7971    0.0000 C   0  0
   16.7538   -8.7965    0.0000 C   0  0
    7.4562   -8.2695    0.0000 C   0  0
    8.1744   -9.5050    0.0000 C   0  0
 13 16  1  0
  1  6  1  0
 16 17  1  0
 14  1  1  0
  2  3  1  0
 14 18  2  0
  3  4  2  0
  7 19  1  0
  4  5  1  0
 19 20  1  0
  7 12  1  0
 19 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 21 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
  5  6  1  0
 25 26  2  0
 11 13  1  6
 26 27  1  0
 27 28  2  0
 10 14  1  1
 28 29  1  0
  7  8  1  0
 29 30  2  0
 30 25  1  0
  4 25  1  0
 13 15  2  0
 24 31  1  0
  1  2  1  0
 24 32  1  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDS00249>
8.07058107428571

$$$$

  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
   -0.2708  -15.8596    0.0000 C   0  0
    2.5826  -16.6880    0.0000 N   0  0
    3.1660  -17.2713    0.0000 C   0  0
    3.9011  -16.8968    0.0000 C   0  0
    3.7720  -16.0818    0.0000 C   0  0  1  0  0  0
    2.9571  -15.9529    0.0000 C   0  0
   -0.2708  -16.6847    0.0000 C   0  0
    0.4412  -17.0931    0.0000 N   0  0
    1.1533  -16.6847    0.0000 C   0  0  1  0  0  0
    1.1533  -15.8596    0.0000 C   0  0  2  0  0  0
    0.4412  -15.4430    0.0000 C   0  0
    1.8691  -15.4492    0.0000 C   0  0
    1.8673  -17.0983    0.0000 C   0  0
    2.5823  -15.8638    0.0000 O   0  0
    1.8715  -14.6241    0.0000 N   0  0
    2.5872  -14.2137    0.0000 O   0  0
    1.8661  -17.9234    0.0000 O   0  0
    4.3536  -15.5003    0.0000 C   0  0
    5.1512  -15.7154    0.0000 C   0  0
    5.7343  -15.1327    0.0000 C   0  0
    5.5209  -14.3349    0.0000 C   0  0
    4.7192  -14.1228    0.0000 C   0  0
    4.1395  -14.7070    0.0000 C   0  0
   -0.9866  -15.4492    0.0000 N   0  0
   -0.9890  -14.6241    0.0000 C   0  0
   -1.6999  -15.8638    0.0000 C   0  0
   -2.4156  -15.4534    0.0000 C   0  0
   -1.6975  -16.6889    0.0000 O   0  0
   -2.4141  -14.6293    0.0000 C   0  0
   -3.1290  -14.2190    0.0000 C   0  0
   -3.8432  -14.6337    0.0000 C   0  0
   -3.8382  -15.4630    0.0000 C   0  0
   -3.1228  -15.8696    0.0000 C   0  0
 13  2  1  0
  4  5  1  0
 13 17  2  0
  5  6  1  0
  1 11  1  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
  8  9  1  0
 20 21  2  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  5 18  1  1
  6  2  1  0
  1 24  1  0
 10 12  1  6
 24 25  1  0
  1  7  1  0
 24 26  1  0
  9 13  1  1
 26 27  1  0
  2  3  1  0
 26 28  2  0
 12 14  2  0
 27 29  2  0
 29 30  1  0
 12 15  1  0
 30 31  2  0
  3  4  1  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 33 27  1  0
M  END

><pIC50 value against TTDC00104>
6.67778070526608

><pIC50 value against TTDS00249>
7.53760200210104

$$$$

          11290713132D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    3.9583  -18.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7833  -18.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3708  -18.2505    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7833  -19.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4954  -20.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2074  -19.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2074  -18.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4954  -18.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9230  -18.5563    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9212  -20.2052    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6363  -18.9709    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9255  -17.7313    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9200  -21.0302    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6363  -19.7937    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2122  -17.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2046  -21.4406    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2014  -22.2620    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9134  -22.6794    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6303  -22.2692    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6352  -21.4416    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9083  -23.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1892  -23.9102    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1838  -24.7342    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8960  -25.1519    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6152  -24.7395    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6171  -23.9168    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4954  -21.0250    0.0000 C   0  0  0  0  0  0           0  0  0
 10 13  1  0     0  0
  2  8  1  0     0  0
 10 14  2  0     0  0
  4  5  1  0     0  0
 12 15  1  0     0  0
 13 16  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  1  3  1  0     0  0
  7  9  1  6     0  0
 13 20  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 18 21  1  0     0  0
  6 10  1  1     0  0
 21 22  2  0     0  0
  2  1  1  0     0  0
 22 23  1  0     0  0
  9 11  2  0     0  0
 23 24  2  0     0  0
  3  2  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  2  4  1  0     0  0
  5 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.19382002601611

><pIC50 value against TTDS00249>
6.79588001734407

$$$$

  SciTegic01161211262D

 34 37  0  0  0  0            999 V2000
    2.5919   -9.2091    0.0000 N   0  0
    3.0003   -9.9217    0.0000 C   0  0
    3.8171   -9.9243    0.0000 C   0  0
    4.2316   -9.2160    0.0000 C   0  0
    3.8233   -8.5035    0.0000 C   0  0
    3.0003   -8.4992    0.0000 C   0  0
   -0.2583   -8.3841    0.0000 C   0  0
   -0.2583   -9.2091    0.0000 C   0  0
    0.4537   -9.6176    0.0000 N   0  0
    1.1658   -9.2091    0.0000 C   0  0  1  0  0  0
    1.1658   -8.3841    0.0000 C   0  0  2  0  0  0
    0.4537   -7.9674    0.0000 C   0  0
    1.8816   -7.9736    0.0000 C   0  0
    1.8798   -9.6228    0.0000 C   0  0
    2.5948   -8.3883    0.0000 O   0  0
    1.8840   -7.1486    0.0000 N   0  0
    2.5997   -6.7381    0.0000 O   0  0
    1.8786  -10.4479    0.0000 O   0  0
   -0.9741   -7.9736    0.0000 N   0  0
   -0.9765   -7.1486    0.0000 C   0  0
   -1.6875   -8.3883    0.0000 C   0  0
   -2.4031   -7.9778    0.0000 C   0  0
   -1.6851   -9.2133    0.0000 O   0  0
   -2.4016   -7.1538    0.0000 C   0  0
   -3.1165   -6.7434    0.0000 C   0  0
   -3.8308   -7.1582    0.0000 C   0  0
   -3.8258   -7.9874    0.0000 C   0  0
   -3.1103   -8.3941    0.0000 C   0  0
    5.0525   -9.2195    0.0000 C   0  0
    5.4611   -9.9375    0.0000 C   0  0
    6.2854   -9.9417    0.0000 C   0  0
    6.7020   -9.2286    0.0000 C   0  0
    6.2884   -8.5097    0.0000 C   0  0
    5.4654   -8.5091    0.0000 C   0  0
 16 17  1  0
 14  1  1  0
  2  3  1  0
 14 18  2  0
  3  4  2  0
  7 19  1  0
  4  5  1  0
 19 20  1  0
  7 12  1  0
 19 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
 11 12  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
 11 13  1  6
 26 27  1  0
 27 28  2  0
 28 22  1  0
 10 14  1  1
  7  8  1  0
 29 30  2  0
 13 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 13 16  1  0
 32 33  1  0
  1  6  1  0
 33 34  2  0
 34 29  1  0
  4 29  1  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDS00249>
8

$$$$

  CDK    9/16/09,10:8

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.9096   -9.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096  -10.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954  -10.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765  -10.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -9.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -9.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -9.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -9.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -8.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -7.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628  -10.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479  -10.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640  -11.5433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804  -11.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835  -12.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717  -13.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550  -12.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501  -11.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735  -14.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915  -14.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962  -15.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835  -15.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647  -15.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637  -14.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -9.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382   -9.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -9.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363  -10.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477  -10.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477  -11.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342  -11.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190  -11.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174  -10.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 18  1  0  0  0  0 
 14 15  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 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  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 
 11 12  2  0  0  0  0 
  1 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  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  1  6  1  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.49349496759513

><pIC50 value against TTDS00249>
7.22184874961636

$$$$

  SciTegic01161211242D

 35 38  0  0  0  0            999 V2000
   -2.6111   -1.6482    0.0000 N   0  0
    2.3837   -2.8853    0.0000 N   0  0
    2.7941   -3.5984    0.0000 C   0  0
    3.6108   -3.6010    0.0000 C   0  0
    4.0232   -2.8922    0.0000 N   0  0
    3.6170   -2.1791    0.0000 C   0  0
    2.7941   -2.1748    0.0000 C   0  0
   -0.4643   -2.0603    0.0000 C   0  0  2  0  0  0
   -0.4643   -2.8853    0.0000 C   0  0
    0.2482   -3.2915    0.0000 N   0  0
    0.9608   -2.8853    0.0000 C   0  0  1  0  0  0
    0.9608   -2.0603    0.0000 C   0  0  2  0  0  0
    0.2482   -1.6416    0.0000 C   0  0
    1.6729   -1.6479    0.0000 C   0  0
    1.6711   -3.2967    0.0000 C   0  0
    2.3866   -2.0645    0.0000 O   0  0
    1.6753   -0.8229    0.0000 N   0  0
    2.3914   -0.4146    0.0000 O   0  0
    1.6699   -4.1217    0.0000 O   0  0
   -1.1805   -1.6479    0.0000 O   0  0
   -1.8942   -2.0645    0.0000 C   0  0
   -1.8919   -2.8895    0.0000 O   0  0
    4.8440   -2.8955    0.0000 C   0  0
    5.2547   -3.6141    0.0000 C   0  0
    6.0788   -3.6182    0.0000 C   0  0
    6.4933   -2.9045    0.0000 C   0  0
    6.0818   -2.1853    0.0000 C   0  0
    5.2590   -2.1847    0.0000 C   0  0
    0.2482   -4.1165    0.0000 C   0  0
   -3.1218   -2.2984    0.0000 C   0  0
   -3.9527   -2.3113    0.0000 C   0  0
   -2.8118   -0.8395    0.0000 C   0  0
   -4.4813   -1.6742    0.0000 C   0  0
   -3.5656   -0.4910    0.0000 C   0  0
   -4.3068   -0.8648    0.0000 C   0  0
 17 18  1  0
 15  2  1  0
  3  4  1  0
 15 19  2  0
  4  5  1  0
  8 20  1  1
  5  6  1  0
 20 21  1  0
 21  1  1  0
  8 13  1  0
 21 22  2  0
  9 10  1  0
 10 11  1  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
 12 13  1  0
 25 26  2  0
  6  7  1  0
 26 27  1  0
 12 14  1  6
 27 28  2  0
 28 23  1  0
  5 23  1  0
 10 29  1  0
 11 15  1  1
  1 30  1  0
  8  9  1  0
 30 31  1  0
 14 16  2  0
  1 32  1  0
  2  3  1  0
 31 33  1  0
 14 17  1  0
 32 34  1  0
  2  7  1  0
 33 35  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00104>
6.07417242537526

><pIC50 value against TTDS00249>
8.35654732351381

$$$$
