
          11280715472D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    7.7917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5042   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875   -1.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5000   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0667   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3542    1.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4917    1.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8125   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10 29  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14 19  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 15  1  0     0  0
 19 20  2  0     0  0
 20 12  1  0     0  0
 21 10  2  0     0  0
 22 10  2  0     0  0
 23 18  2  0     0  0
 24 16  2  0     0  0
 25  4  1  0     0  0
 26 16  1  0     0  0
 27 14  1  0     0  0
 28 20  1  0     0  0
 29 33  1  0     0  0
 30 18  1  0     0  0
 31 10  1  0     0  0
 32 26  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 37 32  1  0     0  0
  6  5  2  0     0  0
 17  9  2  0     0  0
 14  7  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.3767507096021

><pIC50 value against TTDS00249>
5.27572413039921

$$$$

          11280714512D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    9.4542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7417   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1625   -1.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5875   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -6.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8875   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500   -7.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5750   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0167   -1.7542    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.8667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0042   -0.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3125   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13  4  1  0     0  0
 14 17  2  0     0  0
 15 28  1  0     0  0
 16 13  2  0     0  0
 17  8  1  0     0  0
 18 22  1  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
 21 32  1  0     0  0
 22 25  2  0     0  0
 23 19  2  0     0  0
 24 12  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 10  1  0     0  0
 28 29  1  0     0  0
 29 34  1  0     0  0
 30 15  1  0     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 27  1  0     0  0
 16  6  1  0     0  0
  5 10  2  0     0  0
 12 18  2  0     0  0
 33 21  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.74472749489669

><pIC50 value against TTDS00249>
8.08618614761628

$$$$

  SciTegic03161210572D

 36 39  0  0  0  0            999 V2000
    0.7921  -17.6131    0.0000 C   0  0
    1.2019  -18.3318    0.0000 C   0  0
    2.0274  -18.3353    0.0000 C   0  0
    2.4441  -17.6207    0.0000 C   0  0
    2.0292  -16.9012    0.0000 C   0  0
    1.2051  -16.9013    0.0000 C   0  0
    2.4369  -19.0515    0.0000 Cl  0  0
    3.2690  -17.6227    0.0000 O   0  0
    3.6833  -16.9093    0.0000 C   0  0
    4.5083  -16.9113    0.0000 C   0  0
   -0.0329  -17.6100    0.0000 N   0  0
   -0.4481  -18.3229    0.0000 C   0  0
   -1.2721  -18.3151    0.0000 C   0  0
   -1.6872  -19.0271    0.0000 C   0  0
   -1.2773  -19.7441    0.0000 N   0  0
   -0.4480  -19.7446    0.0000 C   0  0
   -0.0367  -19.0319    0.0000 N   0  0
    4.9157  -17.6265    0.0000 C   0  0
    5.7400  -17.6288    0.0000 C   0  0
    6.1550  -16.9148    0.0000 C   0  0
    5.7399  -16.1970    0.0000 C   0  0
    4.9170  -16.1982    0.0000 C   0  0
   -2.5122  -19.0236    0.0000 C   0  0
   -1.6797  -17.5978    0.0000 C   0  0
   -2.0894  -16.8811    0.0000 C   0  0
    6.1504  -18.3445    0.0000 F   0  0
   -2.4989  -16.1649    0.0000 C   0  0
   -2.0806  -15.4552    0.0000 C   0  0
   -2.4894  -14.7395    0.0000 C   0  0
   -3.3153  -14.7355    0.0000 C   0  0
   -3.7307  -15.4533    0.0000 C   0  0
   -3.3195  -16.1661    0.0000 C   0  0
   -3.7257  -14.0199    0.0000 C   0  0
   -4.5507  -14.0175    0.0000 N   0  0
   -4.9611  -13.3018    0.0000 C   0  0
   -4.9653  -14.7307    0.0000 C   0  0
 10 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 13 24  1  0
 11 12  1  0
 24 25  3  0
  6  1  1  0
 19 26  1  0
 12 13  2  0
 25 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 30 33  1  0
  4  8  1  0
 33 34  1  0
 16 17  2  0
 34 35  1  0
 17 12  1  0
 34 36  1  0
M  END

><pIC50 value against TTDR00538>
8.15490195998574

><pIC50 value against TTDS00249>
7.38721614328026

$$$$

          11280715482D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    1.9542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.8583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1667   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    0.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7 15  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11 18  2  0     0  0
 12 17  2  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 19  1  0     0  0
 19 13  1  0     0  0
 20 19  2  0     0  0
 21  6  1  0     0  0
 22  5  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 26 23  2  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
  6  8  2  0     0  0
 10 14  2  0     0  0
 11 12  1  0     0  0
  7  4  1  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.30980391997149

><pIC50 value against TTDS00249>
6.13667713987954

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.1944   -8.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -9.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081  -10.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -8.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377  -10.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -9.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -8.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -8.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784  -10.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -9.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -8.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -7.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -7.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400   -7.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520   -7.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638   -7.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599   -6.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7382   -6.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294   -6.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1701   -6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509   -5.2495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733   -5.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978   -5.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7067   -5.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -4.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4619   -4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206  -10.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005  -10.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054  -11.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914  -11.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275  -11.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217  -11.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.33724216831843

><pIC50 value against TTDS00249>
7

$$$$

  SciTegic05161214222D

 24 27  0  0  0  0            999 V2000
    9.8319    2.3084    0.0000 C   0  0
    9.8307    1.4810    0.0000 C   0  0
   10.5456    1.0681    0.0000 C   0  0
   11.2620    1.4815    0.0000 C   0  0
   11.2591    2.3120    0.0000 C   0  0
   10.5438    2.7211    0.0000 C   0  0
   11.9736    1.0675    0.0000 C   0  0
   11.9458    0.2426    0.0000 N   0  0
   12.7216   -0.0382    0.0000 N   0  0
   13.2283    0.6129    0.0000 C   0  0
   12.7657    1.2959    0.0000 C   0  0
   14.0519    0.5872    0.0000 C   0  0
   14.4399   -0.1421    0.0000 C   0  0
   15.2637   -0.1696    0.0000 C   0  0
   15.7004    0.5313    0.0000 C   0  0
   15.3073    1.2616    0.0000 C   0  0
   14.4848    1.2855    0.0000 C   0  0
   12.9456   -0.8323    0.0000 C   0  0
   12.4389   -1.4833    0.0000 N   0  0
   12.9015   -2.1665    0.0000 C   0  0
   13.6942   -1.9376    0.0000 C   0  0
   13.7214   -1.1131    0.0000 S   0  0
   12.6207   -2.9422    0.0000 O   0  0
   16.5250    0.5052    0.0000 Cl  0  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
 15 24  1  0
M  END

><pIC50 value against TTDR00538>
5.45717457304082

><pIC50 value against TTDS00249>
5.31605286924849

$$$$

  SciTegic01091215432D

 23 24  0  0  0  0            999 V2000
   -0.2107    0.1610    0.0000 C   0  0
   -0.9251   -0.2515    0.0000 C   0  0
   -0.2107    0.9860    0.0000 O   0  0
    0.5038   -0.2515    0.0000 N   0  0
    1.2183    0.1610    0.0000 S   0  0
    1.9328   -0.2515    0.0000 C   0  0
    2.6472    0.1610    0.0000 C   0  0
    3.3617   -0.2515    0.0000 C   0  0
    2.6472   -1.4890    0.0000 C   0  0
    1.9328   -1.0765    0.0000 C   0  0
   -1.7258    0.9815    0.0000 C   0  0
   -2.5328    1.1530    0.0000 N   0  0
   -2.9453    0.4386    0.0000 C   0  0
   -2.3933   -0.1745    0.0000 C   0  0
   -1.6396    0.1610    0.0000 N   0  0
   -2.5648   -0.9815    0.0000 N   0  3
   -1.9517   -1.5335    0.0000 O   0  0
   -3.3617   -1.1950    0.0000 O   0  5
   -1.1127    1.5335    0.0000 C   0  0
    0.8058    0.8755    0.0000 O   0  0
    1.4318    0.9579    0.0000 O   0  0
    3.3617   -1.0765    0.0000 C   0  0
    4.0762   -1.4890    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8 22  1  0
 22  9  2  0
  9 10  1  0
  6 10  2  0
  5  6  1  0
  4  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
 16 17  2  0
 16 18  1  0
 14 16  1  0
 11 19  1  0
  2 15  1  0
  5 20  2  0
  5 21  2  0
 22 23  1  0
M  CHG  2  16   1  18  -1
M  END

><pIC50 value against TTDR00538>
5.66354026615147

><pIC50 value against TTDS00249>
5.44490555142168

$$$$

  SciTegic01161211253D

 28 30  0  0  0  0            999 V2000
    8.8817    1.5654    0.0000 C   0  0
    8.0546    1.5453    0.0000 C   0  0
    7.6602    0.8202    0.0000 C   0  0
    8.0917    0.1146    0.0000 C   0  0
    8.9219    0.1387    0.0000 C   0  0
    9.3126    0.8644    0.0000 C   0  0
   10.1372    0.8880    0.0000 C   0  0
   10.5291    1.6140    0.0000 C   0  0
   11.3538    1.6376    0.0000 C   0  0
   11.7457    2.3636    0.0000 O   0  0
   11.7866    0.9352    0.0000 O   0  0
   12.5703    2.3872    0.0000 C   0  0
   13.0031    1.6848    0.0000 C   0  0
   13.8278    1.7084    0.0000 N   0  0
   14.3321    1.0583    0.0000 C   0  0
   15.1091    1.3356    0.0000 C   0  0
   15.0855    2.1602    0.0000 N   0  0
   14.2939    2.3927    0.0000 C   0  0
   14.0159    3.1694    0.0000 C   0  0
   14.1008    0.2663    0.0000 N   0  3
   13.3001    0.0701    0.0000 O   0  5
   14.6718   -0.3305    0.0000 O   0  0
    6.8354    0.7992    0.0000 C   0  0
    6.4089    1.5058    0.0000 C   0  0
    5.5849    1.4852    0.0000 C   0  0
    5.1899    0.7599    0.0000 C   0  0
    5.6249    0.0539    0.0000 C   0  0
    6.4474    0.0780    0.0000 C   0  0
 13 14  1  0
 17 18  2  0
  6  7  1  0
 15 16  2  0
  3  4  2  0
  7  8  2  0
 14 15  1  0
 16 17  1  0
 18 14  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 15 20  1  0
  9 10  1  0
  2  3  1  0
 20 21  1  0
 20 22  2  0
  9 11  2  0
  3 23  1  0
  5  6  2  0
 23 24  2  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
M  CHG  2  20   1  21  -1
M  END

><pIC50 value against TTDR00538>
6.20760831050175

><pIC50 value against TTDS00249>
5.6675615400844

$$$$

          11280714512D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    1.3542   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3500    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4958   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7625    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.4083    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.0542    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    2.0625    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 11  1  0     0  0
  7 13  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 12  2  0     0  0
 11 15  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18 22  2  0     0  0
 19  8  2  0     0  0
 20 16  2  0     0  0
 21  5  1  0     0  0
 22 13  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
  8 10  1  0     0  0
 23 19  1  0     0  0
  5 14  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9.16115090926274

><pIC50 value against TTDS00249>
8.13667713987954

$$$$

          11280715482D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    0.4250   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.2500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3625   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1375   -3.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6750   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0875   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  9  2  0     0  0
 13 16  1  0     0  0
 14 11  1  0     0  0
 15  4  1  0     0  0
 16 22  1  0     0  0
 17  9  1  0     0  0
 18 13  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 15  1  0     0  0
 27 23  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  2  6  2  0     0  0
  8 10  2  0     0  0
 21 16  2  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.21467016498923

><pIC50 value against TTDS00249>
6.08618614761628

$$$$

  SciTegic05161214222D

 23 26  0  0  0  0            999 V2000
   -4.6223    1.7459    0.0000 C   0  0
   -4.6234    0.9185    0.0000 C   0  0
   -3.9086    0.5056    0.0000 C   0  0
   -3.1922    0.9190    0.0000 C   0  0
   -3.1950    1.7495    0.0000 C   0  0
   -3.9104    2.1586    0.0000 C   0  0
   -2.4806    0.5050    0.0000 C   0  0
   -2.5084   -0.3199    0.0000 N   0  0
   -1.7326   -0.6007    0.0000 N   0  0
   -1.2258    0.0504    0.0000 C   0  0
   -1.6885    0.7334    0.0000 C   0  0
   -0.4023    0.0247    0.0000 C   0  0
   -0.0143   -0.7046    0.0000 C   0  0
    0.8095   -0.7321    0.0000 C   0  0
    1.2462   -0.0312    0.0000 C   0  0
    0.8532    0.6991    0.0000 C   0  0
    0.0306    0.7230    0.0000 C   0  0
   -1.5085   -1.3948    0.0000 C   0  0
   -2.0152   -2.0458    0.0000 N   0  0
   -1.5527   -2.7290    0.0000 C   0  0
   -0.7600   -2.5001    0.0000 C   0  0
   -0.7328   -1.6756    0.0000 S   0  0
   -1.8334   -3.5047    0.0000 O   0  0
  4  7  1  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
M  END

><pIC50 value against TTDR00538>
5.47108329972234

><pIC50 value against TTDS00249>
5.29073003902417

$$$$

  SciTegic05161214222D

 26 29  0  0  0  0            999 V2000
   -3.3098  -21.8833    0.0000 C   0  0
   -3.3109  -22.7107    0.0000 C   0  0
   -2.5961  -23.1235    0.0000 C   0  0
   -1.8797  -22.7102    0.0000 C   0  0
   -1.8825  -21.8797    0.0000 C   0  0
   -2.5979  -21.4705    0.0000 C   0  0
   -1.1681  -23.1242    0.0000 C   0  0
   -1.1959  -23.9491    0.0000 N   0  0
   -0.4201  -24.2298    0.0000 N   0  0
    0.0867  -23.5788    0.0000 C   0  0
   -0.3760  -22.8957    0.0000 C   0  0
    0.9102  -23.6044    0.0000 C   0  0
    1.2982  -24.3337    0.0000 C   0  0
    2.1220  -24.3613    0.0000 C   0  0
    2.5587  -23.6603    0.0000 C   0  0
    2.1657  -22.9301    0.0000 C   0  0
    1.3431  -22.9061    0.0000 C   0  0
   -0.1960  -25.0240    0.0000 C   0  0
   -0.7027  -25.6750    0.0000 N   0  0
   -0.2402  -26.3581    0.0000 C   0  0
    0.5525  -26.1293    0.0000 C   0  0
    0.5797  -25.3047    0.0000 S   0  0
   -0.5209  -27.1339    0.0000 O   0  0
   -4.0243  -21.4710    0.0000 O   0  0
   -4.7387  -21.8836    0.0000 C   0  0
    3.3833  -23.6865    0.0000 Cl  0  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 15 26  1  0
M  END

><pIC50 value against TTDR00538>
5.27164621797877

><pIC50 value against TTDS00249>
5.11975822410452

$$$$

          08180812492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   13.6205  -24.9439    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3398  -24.5305    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3366  -23.6994    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6186  -23.2907    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9076  -24.5310    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9089  -23.7019    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1211  -23.4437    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6323  -24.1144    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1186  -24.7858    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7248  -22.7202    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9001  -22.7018    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5037  -21.9782    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6789  -21.9598    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2788  -21.2345    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4577  -21.2141    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0255  -21.9172    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4206  -22.6425    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2479  -22.6647    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2008  -21.8956    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6153  -22.4657    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3281  -22.0505    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0419  -22.4636    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7542  -22.0491    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7514  -21.2232    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0303  -20.8137    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3210  -21.2307    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4636  -20.8071    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1802  -21.2159    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8925  -20.7997    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6071  -21.2108    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3188  -20.7953    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3150  -19.9694    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5934  -19.5609    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8845  -19.9788    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0352  -21.2043    0.0000 F   0  0  0  0  0  0           0  0  0
   15.0243  -19.9889    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7356  -19.5712    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
  4 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  1  1  0     0  0
 24 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  3  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 13 18  1  0     0  0
 31 35  1  0     0  0
 14 15  1  0     0  0
 25 36  1  0     0  0
 15 16  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.88605664769316

><pIC50 value against TTDS00249>
8.52287874528034

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.5889   -9.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901  -10.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247  -10.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -8.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -9.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391  -10.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544  -10.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694  -10.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -9.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -8.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049  -10.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190  -10.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -8.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -8.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -6.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -6.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -6.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -6.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -5.6662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -5.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -6.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -6.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234   -5.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017   -4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338  -10.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480  -10.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628  -10.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711  -10.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838  -10.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887  -11.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747  -11.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558  -11.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3116  -11.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071   -4.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321   -4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 40  1  0  0  0  0 
 19 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00249>
6.88605664769316

$$$$

          11280715522D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -3.9931   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9943   -5.5773    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2794   -5.9902    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2812   -4.3372    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5659   -4.7463    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5671   -5.5794    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8502   -5.9947    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1275   -5.5815    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1263   -4.7484    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8478   -4.3285    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8477   -3.5035    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1332   -3.0911    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4224   -3.5048    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2916   -3.0931    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2921   -2.2672    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4274   -1.8548    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1384   -2.2690    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7077   -4.3376    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0059   -3.5059    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7079   -3.5126    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
  2  3  2  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  1  2  1  0     0  0
 14 15  2  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
  4  1  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  2  0     0  0
  1 18  1  0     0  0
  6  7  2  0     0  0
 14 19  1  0     0  0
  7  8  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.95860731484177

><pIC50 value against TTDS00249>
5.68402965454308

$$$$

          11280715542D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    0.3285  -14.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0503  -13.9603    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8758  -13.9253    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2508  -13.1990    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0763  -13.1639    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.1138  -13.9865    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0416  -12.3347    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9036  -13.1244    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1781  -15.3797    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1771  -16.2070    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8914  -16.6199    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8897  -14.9670    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6046  -15.3764    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6052  -16.2029    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3200  -16.6138    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0349  -16.1994    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0303  -15.3697    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3148  -14.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3106  -14.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0231  -13.7214    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7367  -14.1303    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4486  -13.7149    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4449  -12.8890    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7233  -12.4802    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0144  -12.8980    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1568  -12.4718    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8739  -12.8798    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5857  -12.4627    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3006  -12.8733    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0119  -12.4569    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0071  -11.6310    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2849  -11.2233    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5765  -11.6420    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4635  -14.9675    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3767  -14.1472    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5696  -13.9759    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1573  -14.6906    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7097  -15.3034    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7288  -12.8651    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
 10 11  2  0     0  0
 20 21  2  0     0  0
 11 14  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 13 12  1  0     0  0
 23 24  1  0     0  0
 12  9  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  1  2  1  0     0  0
 23 26  1  0     0  0
  5  7  2  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  3  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  5  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 17  2  0     0  0
  9 34  1  0     0  0
 34 35  2  0     0  0
  4  5  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  9 10  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 37  1  1  0     0  0
 18 19  1  0     0  0
 30 39  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.36653154442041

><pIC50 value against TTDS00249>
7

$$$$

          11280715422D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
   -0.6750   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3250   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6333   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2833   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292    1.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2625    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    1.6958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5750    0.5958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6042    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8958   -0.5542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6333   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5417   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8958   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 25  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 24  1  0     0  0
 23 14  2  0     0  0
 24 19  1  0     0  0
 25 28  2  0     0  0
 26 22  1  0     0  0
 27 15  1  0     0  0
 28 18  1  0     0  0
 29 32  1  0     0  0
 30 12  1  0     0  0
 31 26  1  0     0  0
 32 21  1  0     0  0
 33 29  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 36 31  2  0     0  0
 37 31  1  0     0  0
 38 36  1  0     0  0
 39 37  2  0     0  0
 40 39  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 40 38  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.67778070526608

><pIC50 value against TTDS00249>
5.95860731484178

$$$$

  SciTegic05161214222D

 26 29  0  0  0  0            999 V2000
   10.9902   -5.6708    0.0000 C   0  0
   10.9891   -6.4982    0.0000 C   0  0
   11.7039   -6.9110    0.0000 C   0  0
   12.4203   -6.4977    0.0000 C   0  0
   12.4175   -5.6672    0.0000 C   0  0
   11.7021   -5.2580    0.0000 C   0  0
   13.1319   -6.9117    0.0000 C   0  0
   13.1041   -7.7366    0.0000 N   0  0
   13.8799   -8.0173    0.0000 N   0  0
   14.3867   -7.3663    0.0000 C   0  0
   13.9240   -6.6832    0.0000 C   0  0
   15.2102   -7.3919    0.0000 C   0  0
   15.5982   -8.1212    0.0000 C   0  0
   16.4220   -8.1488    0.0000 C   0  0
   16.8587   -7.4478    0.0000 C   0  0
   16.4657   -6.7176    0.0000 C   0  0
   15.6431   -6.6936    0.0000 C   0  0
   14.1040   -8.8115    0.0000 C   0  0
   13.5973   -9.4625    0.0000 N   0  0
   14.0598  -10.1456    0.0000 C   0  0
   14.8525   -9.9168    0.0000 C   0  0
   14.8797   -9.0922    0.0000 S   0  0
   13.7791  -10.9214    0.0000 O   0  0
   10.2757   -5.2585    0.0000 C   0  0
   17.6833   -7.4740    0.0000 O   0  0
   18.1182   -6.7729    0.0000 C   0  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
  6  1  1  0
 25 26  1  0
M  END

><pIC50 value against TTDR00538>
5.37263414340727

><pIC50 value against TTDS00249>
5.20551195334083

$$$$

  CDK    6/4/10,11:42

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.2069    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    1.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0631    1.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837   -1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912    0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    2.2451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2049    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9169    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6293    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6267    2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9056    2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -1.4586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.4082    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.0087739243075

><pIC50 value against TTDS00249>
5.7281583934635

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
   -1.1219   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -2.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -1.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -2.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    0.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    2.6813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904    2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -0.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    0.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0  0  0  0 
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  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 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.17392519729917

><pIC50 value against TTDS00249>
5.65757731917779

$$$$

          11280714512D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    0.6417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4958   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7625    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.4083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0542    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    2.0625    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9 10  1  0     0  0
 10 14  2  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 23  2  0     0  0
 19 11  2  0     0  0
 20 16  2  0     0  0
 21 19  1  0     0  0
 22  9  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
  5 21  2  0     0  0
  4 13  1  0     0  0
  9 15  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9.1249387366083

><pIC50 value against TTDS00249>
7.92081875395237

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    1.9167    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    1.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -2.1917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3500    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6500    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7 11  1  0     0  0
  8  3  1  0     0  0
  9  5  3  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 22  1  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 18  1  0     0  0
  2  6  1  0     0  0
 19 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.78251605578609

><pIC50 value against TTDS00249>
5.78251605578609

$$$$

          11280715282D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.1167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542   -2.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4958   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5750   -4.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0625   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6583   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5708   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.2375    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.0708   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5625   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 18  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10 13  1  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13 11  2  0     0  0
 14 16  2  0     0  0
 15 26  1  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18 12  2  0     0  0
 19 17  2  0     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
 22 33  1  0     0  0
 23 10  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 27  1  0     0  0
 27 31  1  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30 32  2  0     0  0
 31 23  1  0     0  0
 32 17  1  0     0  0
 33 29  1  0     0  0
 34 28  1  0     0  0
 35 30  1  0     0  0
 14 12  1  0     0  0
  7  4  2  0     0  0
 35 24  2  0     0  0
 22 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9.09151498112135

><pIC50 value against TTDS00249>
8.30102999566398

$$$$

  SciTegic03161210572D

 40 43  0  0  0  0            999 V2000
    8.8708    0.4500    0.0000 O   0  0
    8.1583    0.8625    0.0000 S   0  0
    8.1573    0.0392    0.0000 O   0  0
   15.1588   -1.3131    0.0000 C   0  0
   15.5686   -2.0318    0.0000 C   0  0
   16.3941   -2.0353    0.0000 C   0  0
   16.8107   -1.3207    0.0000 C   0  0
   16.3959   -0.6012    0.0000 C   0  0
   15.5717   -0.6013    0.0000 C   0  0
   16.8035   -2.7515    0.0000 Cl  0  0
   17.6357   -1.3227    0.0000 O   0  0
   18.0500   -0.6093    0.0000 C   0  0
   18.8750   -0.6113    0.0000 C   0  0
   14.3338   -1.3100    0.0000 N   0  0
   13.9186   -2.0229    0.0000 C   0  0
   13.0946   -2.0151    0.0000 C   0  0
   12.6795   -2.7271    0.0000 C   0  0
   13.0894   -3.4441    0.0000 N   0  0
   13.9186   -3.4446    0.0000 C   0  0
   14.3300   -2.7319    0.0000 N   0  0
   19.2824   -1.3265    0.0000 C   0  0
   20.1066   -1.3288    0.0000 C   0  0
   20.5217   -0.6148    0.0000 C   0  0
   20.1065    0.1030    0.0000 C   0  0
   19.2836    0.1018    0.0000 C   0  0
   11.8545   -2.7236    0.0000 C   0  0
   12.6870   -1.2978    0.0000 C   0  0
   12.2772   -0.5811    0.0000 C   0  0
   20.5171   -2.0445    0.0000 F   0  0
   11.8678    0.1351    0.0000 C   0  0
   12.2860    0.8448    0.0000 C   0  0
   11.8773    1.5605    0.0000 C   0  0
   11.0514    1.5645    0.0000 C   0  0
   10.6360    0.8467    0.0000 C   0  0
   11.0472    0.1339    0.0000 C   0  0
   10.6410    2.2801    0.0000 C   0  0
    9.8160    2.2825    0.0000 N   0  0
    9.4014    1.5693    0.0000 C   0  0
    8.5764    1.5717    0.0000 C   0  0
    7.3368    0.8608    0.0000 C   0  0
 20 15  1  0
  5  6  1  0
 13 21  2  0
  7 11  1  0
 21 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 13  1  0
 12 13  1  0
 17 26  1  0
  2  1  2  0
 16 27  1  0
  4 14  1  0
 27 28  3  0
  7  8  1  0
 22 29  1  0
 14 15  1  0
 28 30  1  0
  4  5  2  0
 30 31  2  0
 15 16  2  0
 31 32  1  0
  8  9  2  0
 32 33  2  0
 16 17  1  0
 33 34  1  0
  9  4  1  0
 34 35  2  0
 35 30  1  0
 17 18  2  0
 33 36  1  0
  3  2  2  0
 36 37  1  0
 18 19  1  0
 37 38  1  0
  6 10  1  0
 38 39  1  0
 39  2  1  0
 19 20  2  0
  2 40  1  0
M  END

><pIC50 value against TTDR00538>
7.65757731917779

><pIC50 value against TTDS00249>
6.65757731917779

$$$$

  SciTegic05231210502D

 45 50  0  0  0  0            999 V2000
    2.8359   -3.7186    0.0000 F   0  0
    2.8359   -2.8936    0.0000 C   0  0
    2.1214   -2.4811    0.0000 C   0  0
    2.1214   -1.6561    0.0000 C   0  0
    2.8359   -1.2436    0.0000 C   0  0
    3.5504   -1.6561    0.0000 C   0  0
    4.2648   -1.2436    0.0000 C   0  0
    4.2648   -0.4186    0.0000 O   0  0
    4.9793   -0.0061    0.0000 C   0  0
    4.9793    0.8189    0.0000 C   0  0
    5.6938    1.2314    0.0000 C   0  0
    6.4083    0.8189    0.0000 C   0  0
    7.1227    1.2314    0.0000 N   0  0
    7.1227    2.0564    0.0000 C   0  0
    6.4083    2.4689    0.0000 N   0  0
    6.4083    3.2939    0.0000 C   0  0
    7.1227    3.7064    0.0000 N   0  0
    7.8372    3.2939    0.0000 C   0  0
    8.5517    3.7064    0.0000 C   0  0
    9.2661    3.2939    0.0000 C   0  0
    9.2661    2.4689    0.0000 C   0  0
    8.5517    2.0564    0.0000 C   0  0
    7.8372    2.4689    0.0000 C   0  0
    9.9806    2.0564    0.0000 C   0  0
   10.7343    2.3920    0.0000 C   0  0
   11.2863    1.7789    0.0000 C   0  0
   10.8738    1.0644    0.0000 C   0  0
   11.2094    0.3107    0.0000 C   0  0
   12.0299    0.2245    0.0000 N   0  0
   12.3654   -0.5292    0.0000 C   0  0
   13.1859   -0.6154    0.0000 C   0  0
   13.5215   -1.3691    0.0000 S   0  0
   12.7678   -1.7047    0.0000 O   0  0
   14.2751   -1.0335    0.0000 O   0  0
   13.8570   -2.1228    0.0000 C   0  0
   14.6775   -2.2090    0.0000 C   0  0
   15.0130   -2.9627    0.0000 C   0  0
   14.5281   -3.6301    0.0000 C   0  0
   13.7076   -3.5439    0.0000 C   0  0
   13.3721   -2.7902    0.0000 C   0  0
   10.0668    1.2359    0.0000 O   0  0
    6.4083   -0.0061    0.0000 C   0  0
    5.6938   -0.4186    0.0000 C   0  0
    5.6938   -1.2436    0.0000 Cl  0  0
    3.5504   -2.4811    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 23  2  0
 18 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 35 40  1  0
 27 41  1  0
 24 41  1  0
 12 42  1  0
 42 43  2  0
  9 43  1  0
 43 44  1  0
  6 45  2  0
  2 45  1  0
M  END

><pIC50 value against TTDR00538>
7.72124639904717

><pIC50 value against TTDS00249>
7.52287874528034

$$$$

  SciTegic06011109532D

 37 40  0  0  0  0            999 V2000
   16.1909   -1.9614    0.0000 C   0  0
   16.1917   -2.7901    0.0000 C   0  0
   16.9091   -3.1997    0.0000 N   0  0
   17.6261   -2.7863    0.0000 C   0  0
   17.6214   -1.9544    0.0000 N   0  0
   16.9036   -1.5443    0.0000 C   0  0
   16.8992   -0.7175    0.0000 N   0  0
   17.6134   -0.3025    0.0000 C   0  0
   18.3277   -0.7133    0.0000 C   0  0
   19.0414   -0.2990    0.0000 C   0  0
   19.0375    0.5284    0.0000 C   0  0
   18.3139    0.9402    0.0000 C   0  0
   17.6029    0.5191    0.0000 C   0  0
   19.7600   -0.7068    0.0000 Cl  0  0
   19.7514    0.9488    0.0000 O   0  0
   20.4705    0.5379    0.0000 C   0  0
   21.1804    0.9583    0.0000 C   0  0
   21.8974    0.5447    0.0000 C   0  0
   22.6109    0.9644    0.0000 C   0  0
   22.6059    1.7919    0.0000 C   0  0
   21.8815    2.1984    0.0000 C   0  0
   21.1713    1.7805    0.0000 C   0  0
   23.3298    0.5532    0.0000 F   0  0
   15.4772   -1.5525    0.0000 C   0  0
   14.7662   -1.9662    0.0000 C   0  0
   14.0525   -1.5575    0.0000 C   0  0
   14.0496   -0.7351    0.0000 O   0  0
   13.3413   -1.9712    0.0000 N   0  0
   12.6277   -1.5624    0.0000 C   0  0
   11.9166   -1.9761    0.0000 C   0  0
   11.2029   -1.5674    0.0000 N   0  0
   11.2000   -0.7453    0.0000 C   0  0
   10.4901   -0.3362    0.0000 C   0  0
    9.7769   -0.7468    0.0000 O   0  0
    9.7778   -1.5701    0.0000 C   0  0
   10.4918   -1.9833    0.0000 C   0  0
   15.4806   -3.2033    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  1 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
 13  8  1  0
 26 28  1  0
  1  2  2  0
 28 29  1  0
 10 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  0
 31 32  1  0
 11 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  2 37  1  0
M  END

><pIC50 value against TTDR00538>
6.94309514866353

><pIC50 value against TTDS00249>
6.49757288001557

$$$$

          11280715282D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.5917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5792   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -2.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0292   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9792   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4250   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1083   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.1292    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.6500   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 12  1  0     0  0
  5 11  2  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8 29  1  0     0  0
  9 22  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  2  2  0     0  0
 13 16  1  0     0  0
 14 10  1  0     0  0
 15  2  1  0     0  0
 16 14  2  0     0  0
 17 18  2  0     0  0
 18  3  1  0     0  0
 19 20  2  0     0  0
 20  8  1  0     0  0
 21  6  1  0     0  0
 22 15  2  0     0  0
 23 21  2  0     0  0
 24 10  2  0     0  0
 25 13  2  0     0  0
 26 13  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
 31 33  2  0     0  0
 32 26  1  0     0  0
 33 21  1  0     0  0
 34 31  1  0     0  0
 17 15  1  0     0  0
  9  4  2  0     0  0
 34 27  2  0     0  0
 19  5  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9.2518119729938

><pIC50 value against TTDS00249>
8.09151498112135

$$$$

          11280715222D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    4.5417   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -7.1917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.9750   -4.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4000   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1125   -9.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1167   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -9.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4 10  2  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  5  3  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12 21  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15 17  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24 19  1  0     0  0
 25 22  2  0     0  0
 26 25  1  0     0  0
  4  6  1  0     0  0
 26 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.60205999132796

><pIC50 value against TTDS00249>
6.60205999132796

$$$$

          11280715192D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    4.1167   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -9.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -9.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 20  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 17  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
  7 12  1  0     0  0
 13  4  1  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.56383735295924

><pIC50 value against TTDS00249>
5.56383735295924

$$$$

          11280715132D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    0.1667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9583   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208   -0.4875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3583   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9083   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0333   -0.1875    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5208   -1.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7167    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.1875    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.1917    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  7  1  0     0  0
  5  4  3  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8 19  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17  7  2  0     0  0
 18  9  2  0     0  0
 19  5  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 14  2  0     0  0
 24 22  1  0     0  0
 25 26  2  0     0  0
 26 15  1  0     0  0
 27 25  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 11  9  1  0     0  0
 23 18  1  0     0  0
 27 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.01322826573375

><pIC50 value against TTDS00249>
6.79048498545737

$$$$

          11280715222D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    4.5750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -6.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -7.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4292   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -5.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0042   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1375   -4.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1500   -5.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 13  2  0     0  0
  5  2  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  7  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 18  2  0     0  0
 16  2  2  0     0  0
 17  5  2  0     0  0
 18 17  1  0     0  0
 19 20  1  0     0  0
 20  4  1  0     0  0
 21  6  1  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 15  1  0     0  0
 25 26  1  0     0  0
 26 19  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
 31 28  2  0     0  0
 32 30  2  0     0  0
  4  6  1  0     0  0
 15 12  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.1249387366083

><pIC50 value against TTDS00249>
5.20760831050175

$$$$

  SciTegic02291217272D

 45 49  0  0  0  0            999 V2000
   -2.3056  -17.5083    0.0000 N   0  0
   -2.3068  -18.3357    0.0000 C   0  0
   -1.5919  -18.7485    0.0000 N   0  0
   -0.8755  -18.3352    0.0000 C   0  0
   -0.8784  -17.5047    0.0000 C   0  0
   -1.5937  -17.0955    0.0000 C   0  0
   -1.5962  -16.2705    0.0000 N   0  0
   -0.1604  -18.7466    0.0000 O   0  0
    0.5534  -18.3329    0.0000 C   0  0
    1.2652  -18.7448    0.0000 C   0  0
    1.9785  -18.3318    0.0000 C   0  0
    1.9777  -17.5059    0.0000 C   0  0
    1.2575  -17.0947    0.0000 C   0  0
    0.5472  -17.5100    0.0000 C   0  0
   -2.3119  -15.8602    0.0000 C   0  0
   -2.3110  -15.0359    0.0000 C   0  0
   -3.0259  -14.6256    0.0000 C   0  0
   -3.7401  -15.0403    0.0000 C   0  0
   -3.7350  -15.8696    0.0000 C   0  0
   -3.0195  -16.2761    0.0000 C   0  0
   -4.4467  -16.2867    0.0000 Cl  0  0
   -4.4563  -14.6309    0.0000 O   0  0
   -4.4599  -13.8059    0.0000 C   0  0
   -3.7472  -13.3903    0.0000 C   0  0
   -3.0296  -13.8022    0.0000 C   0  0
   -2.3174  -13.3873    0.0000 C   0  0
   -2.3205  -12.5614    0.0000 C   0  0
   -3.0418  -12.1522    0.0000 C   0  0
   -3.7510  -12.5694    0.0000 C   0  0
   -1.6013  -13.7970    0.0000 F   0  0
    1.2533  -16.2697    0.0000 N   0  0
    1.9657  -15.8536    0.0000 C   0  0
    2.6823  -16.2625    0.0000 C   0  0
    1.9615  -15.0286    0.0000 O   0  0
    3.3946  -15.8463    0.0000 C   0  0
    4.1112  -16.2552    0.0000 C   0  0
    4.1139  -17.0802    0.0000 C   0  0
    4.8296  -17.4890    0.0000 C   0  0
    5.5430  -17.0728    0.0000 C   0  0
    5.5361  -16.2436    0.0000 C   0  0
    4.8198  -15.8385    0.0000 C   0  0
    4.8335  -18.3140    0.0000 O   0  0
    5.5498  -18.7232    0.0000 C   0  0
    6.2601  -17.4807    0.0000 O   0  0
    6.9719  -17.0636    0.0000 C   0  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  2  0
  4  8  1  0
 33 35  2  0
 16 17  1  0
 35 36  1  0
 36 37  2  0
 17 18  2  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
 18 19  1  0
 39 40  1  0
  4  5  1  0
 40 41  2  0
 41 36  1  0
 19 20  2  0
 38 42  1  0
 20 15  1  0
 42 43  1  0
  9 10  2  0
 39 44  1  0
 19 21  1  0
 44 45  1  0
M  END

><pIC50 value against TTDR00538>
6.28149831113273

><pIC50 value against TTDS00249>
5.90868484030278

$$$$

          11280715212D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.7292   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9667   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9667   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -4.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0292   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -4.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7792   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0167   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5500   -4.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2542   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -2.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4417   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3750   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  5  2  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14  7  2  0     0  0
 15 13  3  0     0  0
 16 17  1  0     0  0
 17 20  2  0     0  0
 18  2  1  0     0  0
 19 10  2  0     0  0
 20 12  1  0     0  0
 21 24  1  0     0  0
 22  2  2  0     0  0
 23  4  2  0     0  0
 24 27  2  0     0  0
 25 18  1  0     0  0
 26 16  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 14  1  0     0  0
 30 25  1  0     0  0
 31 25  1  0     0  0
 32 29  1  0     0  0
 33 32  1  0     0  0
 14 11  1  0     0  0
 19  6  1  0     0  0
 16 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.2518119729938

><pIC50 value against TTDS00249>
5.91721462968355

$$$$

  SciTegic01161211242D

 39 44  0  0  0  0            999 V2000
    1.2951  -12.1286    0.0000 N   0  0
    1.9865  -11.6862    0.0000 C   0  0
    1.9465  -10.8622    0.0000 N   0  0
    1.2151  -10.4805    0.0000 C   0  0
    0.5642  -11.7552    0.0000 C   0  0
    0.5240  -10.9266    0.0000 C   0  0
   -0.2765  -10.7088    0.0000 C   0  0
   -0.7311  -11.4028    0.0000 C   0  0
   -0.2115  -12.0494    0.0000 N   0  0
    1.1771   -9.6564    0.0000 N   0  0
    1.8718   -9.2114    0.0000 C   0  0
    2.6025   -9.5929    0.0000 C   0  0
    2.5214   -7.9449    0.0000 C   0  0
    1.8302   -8.3914    0.0000 C   0  0
    3.2591   -8.3236    0.0000 C   0  0
    3.2964   -9.1468    0.0000 C   0  0
    4.0909   -9.3657    0.0000 C   0  0
    4.5446   -8.6778    0.0000 N   0  0
    4.0305   -8.0338    0.0000 N   0  0
    4.2497   -7.2385    0.0000 C   0  0
    5.0481   -7.0306    0.0000 C   0  0
    5.6276   -7.6215    0.0000 C   0  0
    6.4254   -7.4142    0.0000 C   0  0
    6.6452   -6.6181    0.0000 C   0  0
    6.0611   -6.0294    0.0000 C   0  0
    5.2656   -6.2399    0.0000 C   0  0
   -1.5551  -11.4428    0.0000 N   0  0
   -1.9325  -12.1764    0.0000 C   0  0
   -2.7565  -12.2164    0.0000 O   0  0
   -1.4858  -12.8701    0.0000 O   0  0
   -0.5691   -9.9374    0.0000 C   0  0
   -0.0474   -9.2983    0.0000 C   0  0
   -3.1339  -12.9501    0.0000 C   0  0
   -3.9579  -12.9901    0.0000 C   0  0
   -4.4054  -12.2991    0.0000 C   0  0
   -5.2259  -12.3370    0.0000 N   0  0
   -5.6072  -13.0690    0.0000 C   0  0
   -5.1617  -13.7645    0.0000 C   0  0
   -4.3349  -13.7280    0.0000 C   0  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  3  4  2  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
 12 16  1  0
  8 27  1  0
  6  4  1  0
 27 28  1  0
 15 13  1  0
 28 29  1  0
  5  1  1  0
 28 30  2  0
 13 14  2  0
  7 31  1  0
 14 11  1  0
 31 32  1  0
 15 16  2  0
 29 33  1  0
  1  2  2  0
 33 34  1  0
 34 35  1  0
  2  3  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDR00538>
7.42021640338319

><pIC50 value against TTDS00249>
7.53760200210104

$$$$

  SciTegic06011109532D

 35 38  0  0  0  0            999 V2000
    9.1771  -11.4647    0.0000 C   0  0
    9.1779  -12.2928    0.0000 C   0  0
    9.8949  -12.7023    0.0000 N   0  0
   10.6116  -12.2891    0.0000 C   0  0
   10.6068  -11.4578    0.0000 N   0  0
    9.8892  -11.0478    0.0000 C   0  0
    9.8849  -10.2216    0.0000 N   0  0
   10.5988   -9.8067    0.0000 C   0  0
   11.3126  -10.2174    0.0000 C   0  0
   12.0261   -9.8032    0.0000 C   0  0
   12.0221   -8.9761    0.0000 C   0  0
   11.2988   -8.5648    0.0000 C   0  0
   10.5883   -8.9855    0.0000 C   0  0
   12.7442  -10.2109    0.0000 Cl  0  0
   12.7355   -8.5562    0.0000 O   0  0
   13.4544   -8.9666    0.0000 C   0  0
   14.1636   -8.5467    0.0000 C   0  0
   14.8805   -8.9599    0.0000 C   0  0
   15.5934   -8.5406    0.0000 C   0  0
   15.5884   -7.7134    0.0000 C   0  0
   14.8645   -7.3073    0.0000 C   0  0
   14.1545   -7.7248    0.0000 C   0  0
   16.3120   -8.9514    0.0000 F   0  0
    8.4671  -12.7059    0.0000 C   0  0
    8.4637  -11.0561    0.0000 C   0  0
    7.7480  -10.6421    0.0000 C   0  0
    7.0364  -10.2304    0.0000 C   0  0
    6.3241  -10.6409    0.0000 C   0  0
    5.6123  -10.2292    0.0000 C   0  0
    4.9000  -10.6397    0.0000 N   0  0
    4.1905  -10.2264    0.0000 C   0  0
    3.4803  -10.6334    0.0000 C   0  0
    3.4754  -11.4559    0.0000 O   0  0
    4.1869  -11.8697    0.0000 C   0  0
    4.9033  -11.4611    0.0000 C   0  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  3  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 10 14  1  0
 29 30  1  0
 30 31  1  0
  6  7  1  0
 11 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDR00538>
7.46852108295774

><pIC50 value against TTDS00249>
6.82390874094432

$$$$

          11280715192D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.6417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7500   -1.9917    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.4792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 14  2  0     0  0
 22 20  2  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
  7 12  1  0     0  0
 13  4  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.72124639904717

><pIC50 value against TTDS00249>
6.72124639904717

$$$$

  CDK    6/4/10,11:42

 17 18  0  0  0  0  0  0  0  0999 V2000
   11.9513   -4.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9502   -5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6649   -6.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3813   -5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3785   -4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6631   -4.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0964   -6.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8101   -5.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5251   -6.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2389   -5.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0180   -6.0776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061   -5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0244   -4.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2387   -4.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2831   -3.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0913   -4.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2355   -6.2344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  5 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2 17  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.2518119729938

><pIC50 value against TTDS00249>
5.74957999769111

$$$$

  SciTegic          2D

 32 35  0  0  0  0            999 V2000
   -0.7145   -6.1875    0.0000 N   0  0
   -0.7145   -7.0125    0.0000 C   0  0
    0.0000   -7.4250    0.0000 C   0  0
    0.0000   -8.2500    0.0000 C   0  0
   -0.7145   -8.6625    0.0000 C   0  0
   -1.4289   -8.2500    0.0000 C   0  0
   -1.4289   -7.4250    0.0000 C   0  0
   -0.7145   -9.4875    0.0000 C   0  0
   -0.7145  -10.3125    0.0000 C   0  0
   -0.7145  -11.1375    0.0000 C   0  0
   -1.4289  -11.5500    0.0000 C   0  0
   -1.4289  -12.3750    0.0000 N   0  0
   -0.7145  -12.7875    0.0000 C   0  0
    0.0000  -12.3750    0.0000 N   0  0
    0.0000  -11.5500    0.0000 C   0  0
    0.7145  -11.1375    0.0000 N   0  0
    1.4289  -11.5500    0.0000 C   0  0
    2.1434  -11.1375    0.0000 C   0  0
    2.8579  -11.5500    0.0000 C   0  0
    2.8579  -12.3750    0.0000 C   0  0
    3.5724  -12.7875    0.0000 O   0  0
    4.2868  -12.3750    0.0000 C   0  0
    5.0013  -12.7875    0.0000 C   0  0
    5.7158  -12.3750    0.0000 C   0  0
    6.4302  -12.7875    0.0000 C   0  0
    6.4302  -13.6125    0.0000 C   0  0
    5.7158  -14.0250    0.0000 C   0  0
    5.7158  -14.8500    0.0000 F   0  0
    5.0013  -13.6125    0.0000 C   0  0
    2.1434  -12.7875    0.0000 C   0  0
    2.1434  -13.6125    0.0000 Cl  0  0
    1.4289  -12.3750    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 23 29  1  0
 20 30  1  0
 30 31  1  0
 30 32  2  0
 17 32  1  0
M  END

><pIC50 value against TTDR00538>
7.52287874528034

><pIC50 value against TTDS00249>
7.44369749923271

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   -1.6203  -18.6217    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6827  -17.2859    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1366  -17.9764    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8856  -17.5044    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8484  -18.3311    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1151  -18.7105    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5816  -18.2643    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5403  -17.4347    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1935  -17.0590    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9739  -16.5140    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2342  -16.2350    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7880  -16.3803    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3109  -17.0186    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1250  -16.8848    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.4131  -16.1156    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2233  -15.9805    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7497  -16.6163    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4598  -17.3897    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6437  -17.5274    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4591  -15.7878    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1901  -16.1669    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1036  -14.5193    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4139  -14.9679    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8426  -14.8956    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8869  -15.7165    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6813  -15.9280    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1281  -15.2378    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6096  -14.5998    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8219  -13.8026    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6184  -13.5878    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1982  -14.1725    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9942  -13.9584    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2070  -13.1603    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6179  -12.5768    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8242  -12.7941    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 14 19  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  9  4  1  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
 21 25  1  0     0  0
  2 10  1  0     0  0
 24 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
 24 25  2  0     0  0
  9 11  1  0     0  0
  4  2  2  0     0  0
 10 12  1  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 14 13  1  6     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
  3  1  2  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
  1  5  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.30102999566398

><pIC50 value against TTDS00249>
6.42021640338319

$$$$

          08180812472D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -2.5954  -17.4394    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5967  -18.2697    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8812  -18.6841    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1595  -18.2693    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1627  -17.4353    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8832  -17.0251    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4478  -17.0179    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8872  -16.1973    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1722  -15.7801    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1761  -14.9523    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4610  -14.5351    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3127  -17.0260    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0293  -17.4406    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0257  -18.2647    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7377  -18.6782    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7346  -19.5017    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0186  -19.9115    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3042  -19.4919    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3108  -18.6700    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4499  -19.9182    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.0140  -20.7393    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
  1 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 14 13  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
 16 20  1  0     0  0
  9 10  1  0     0  0
 17 21  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.94962024373854

><pIC50 value against TTDS00249>
5.28232949699774

$$$$

  SciTegic01161211243D

 41 46  0  0  0  0            999 V2000
    4.1456   -7.9652    0.0000 N   0  0
    4.8620   -7.5519    0.0000 C   0  0
    4.8591   -6.7213    0.0000 N   0  0
    4.1438   -6.3122    0.0000 C   0  0
    3.4307   -7.5523    0.0000 C   0  0
    3.4320   -6.7234    0.0000 C   0  0
    2.6440   -6.4661    0.0000 S   0  0
    2.1557   -7.1360    0.0000 C   0  0
    2.6420   -7.8072    0.0000 C   0  0
    4.1419   -5.4872    0.0000 N   0  0
    1.3307   -7.1348    0.0000 C   0  0
    0.5042   -7.1292    0.0000 C   0  0
   -0.3208   -7.1236    0.0000 C   0  0  2  0  0  0
   -0.8026   -6.4483    0.0000 C   0  0
   -1.5889   -6.6979    0.0000 C   0  0  2  0  0  0
   -1.5945   -7.5229    0.0000 C   0  0
   -0.8116   -7.7831    0.0000 N   0  0
   -2.2997   -6.2791    0.0000 O   0  0
   -2.2928   -5.4542    0.0000 C   0  0
   -3.0038   -5.0357    0.0000 N   0  0
   -1.5749   -5.0477    0.0000 O   0  0
   -2.9953   -4.2089    0.0000 C   0  0
   -3.7022   -3.7905    0.0000 C   0  0
   -4.4225   -4.1935    0.0000 O   0  0
   -4.4314   -5.0194    0.0000 C   0  0
   -3.7200   -5.4424    0.0000 C   0  0
    4.8555   -5.0731    0.0000 C   0  0
    5.5678   -5.4870    0.0000 C   0  0
    6.2809   -5.0736    0.0000 C   0  0
    6.2795   -4.2478    0.0000 C   0  0
    5.5591   -3.8370    0.0000 C   0  0
    4.8490   -4.2527    0.0000 C   0  0
    6.9960   -5.4849    0.0000 Cl  0  0
    6.9925   -3.8327    0.0000 O   0  0
    7.7084   -4.2427    0.0000 C   0  0
    8.4214   -3.8277    0.0000 C   0  0
    9.1379   -4.2419    0.0000 N   0  0
    9.8504   -3.8275    0.0000 C   0  0
    9.8479   -3.0017    0.0000 C   0  0
    9.1270   -2.5919    0.0000 C   0  0
    8.4174   -3.0086    0.0000 C   0  0
  9  5  1  0
 20 19  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 13 14  1  0
 28 29  1  0
  2  3  1  0
 29 30  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
  6  7  1  0
 29 33  1  0
 14 15  1  0
 30 34  1  0
 15 16  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 15 18  1  6
 38 39  2  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
 41 36  1  0
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
7.52287874528034

$$$$

          11280715542D 1   1.00000     0.00000     0

 48 53  0     0  0            999 V2000
    1.0795  -11.7914    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7006  -11.0644    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1247  -11.0293    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4997  -10.3030    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3251  -10.2680    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3626  -11.0905    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2904   -9.4388    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1524  -10.2285    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9290  -12.4837    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9279  -13.3109    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6423  -13.7238    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6406  -12.0710    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3553  -12.4803    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3560  -13.3068    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0708  -13.7177    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7857  -13.3033    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7810  -12.4737    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0656  -12.0665    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0614  -11.2415    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7737  -10.8255    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4874  -11.2343    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1993  -10.8189    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1956   -9.9930    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4740   -9.5843    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7650  -10.0021    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9073   -9.5759    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6244   -9.9839    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3363   -9.5668    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0510   -9.9773    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7624   -9.5610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7575   -8.7351    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0354   -8.3274    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3270   -8.7461    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2144  -12.0714    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1276  -11.2513    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3206  -11.0800    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9083  -11.7946    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4607  -12.4074    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9156  -11.2281    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3266  -10.5128    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5073  -11.9449    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6320  -11.6373    0.0000 F   0  0  0  0  0  0           0  0  0
   12.4793   -9.9692    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6087   -9.5369    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4078   -9.7550    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4472  -10.5824    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6726  -10.8753    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4558  -11.6713    0.0000 C   0  0  0  0  0  0           0  0  0
 23 24  2  0     0  0
 12  9  2  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  1  2  1  0     0  0
 23 26  1  0     0  0
  5  7  2  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  3  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  5  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 17  2  0     0  0
  9 34  1  0     0  0
 34 35  2  0     0  0
  4  5  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  9 10  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 37  1  1  0     0  0
 18 19  1  0     0  0
 22 39  1  0     0  0
  2  3  1  0     0  0
 39 40  1  0     0  0
 19 20  1  0     0  0
 39 41  1  0     0  0
 10 11  2  0     0  0
 39 42  1  0     0  0
 20 21  1  0     0  0
 30 43  1  0     0  0
  8 44  2  0     0  0
 11 14  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 44 45  1  0     0  0
 45 46  2  0     0  0
 46 47  1  0     0  0
 47  8  1  0     0  0
 13 12  1  0     0  0
 47 48  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.76955107862173

><pIC50 value against TTDS00249>
7.58502665202918

$$$$

  CDK    9/16/09,9:56

 39 43  0  0  0  0  0  0  0  0999 V2000
   10.6351  -24.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193  -24.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9037  -24.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4170  -23.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6331  -23.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7287  -24.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5494  -24.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3745  -24.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8594  -24.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8594  -23.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441  -23.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6415  -24.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3522  -24.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0658  -24.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0643  -23.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3531  -23.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3466  -22.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0493  -22.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7708  -22.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4730  -21.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4506  -21.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7198  -20.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0205  -21.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6941  -19.9358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.1528  -20.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8698  -21.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8773  -21.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1671  -22.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1742  -23.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8930  -23.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061  -23.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5955  -22.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3258  -23.5630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9643  -23.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9558  -22.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2370  -21.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6660  -21.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6574  -21.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3676  -20.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 34  1  6  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  2  0  0  0  0 
 16 17  1  0  0  0  0 
 35 37  1  0  0  0  0 
  8  9  2  0  0  0  0 
 37 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.22184874961636

><pIC50 value against TTDS00249>
7.10790539730952

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
    4.2869   -3.2720    0.0000 C   0  0
    4.2608   -4.0996    0.0000 C   0  0
    4.9634   -4.5342    0.0000 C   0  0
    5.6926   -4.1422    0.0000 C   0  0
    5.7147   -3.3113    0.0000 C   0  0
    5.0114   -2.8805    0.0000 C   0  0
    6.3961   -4.5728    0.0000 C   0  0
    6.4148   -5.3988    0.0000 C   0  0
    7.1750   -4.2997    0.0000 N   0  0
    7.6758   -4.9561    0.0000 C   0  0
    7.2085   -5.6345    0.0000 N   0  0
    7.7093   -6.2888    0.0000 C   0  0
    8.4862   -6.0146    0.0000 C   0  0
    8.4655   -5.1910    0.0000 S   0  0
    5.7088   -5.8242    0.0000 C   0  0
    4.9863   -5.4223    0.0000 C   0  0
    4.2791   -5.8470    0.0000 C   0  0
    5.7246   -6.6462    0.0000 N   0  0
    5.0205   -7.0732    0.0000 C   0  0
    4.2894   -6.6742    0.0000 N   0  0
    5.0395   -7.8984    0.0000 N   0  0
    4.3320   -8.3241    0.0000 C   0  0
    3.6144   -7.9216    0.0000 C   0  0
    2.9074   -8.3464    0.0000 C   0  0
    4.3531   -9.1453    0.0000 C   0  0
    3.6490   -9.5725    0.0000 C   0  0
    2.9261   -9.1718    0.0000 C   0  0
    3.6652  -10.3980    0.0000 N   0  0
    2.9564  -10.8185    0.0000 C   0  0
    2.9706  -11.6404    0.0000 C   0  0
    3.6919  -12.0430    0.0000 O   0  0
    4.4005  -11.6174    0.0000 C   0  0
    4.3879  -10.7893    0.0000 C   0  0
    5.0327   -2.0933    0.0000 N   0  0
    4.3374   -1.6480    0.0000 C   0  0
    3.6041   -2.0275    0.0000 O   0  0
    4.3754   -0.8233    0.0000 C   0  0
    5.1086   -0.4437    0.0000 C   0  0
    5.8025   -0.8899    0.0000 C   0  0
    6.5352   -0.5110    0.0000 C   0  0
    6.5737    0.3146    0.0000 C   0  0
    5.8733    0.7599    0.0000 C   0  0
    5.1434    0.3785    0.0000 C   0  0
 22 23  2  0
  7  8  2  0
 23 24  1  0
 24 27  2  0
 11 12  1  0
 26 25  2  0
 25 22  1  0
 26 27  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
  3  4  2  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
  8 11  1  0
 26 28  1  0
 28 29  1  0
 19 18  2  0
 18 15  1  0
  8 15  1  0
 19 20  1  0
 10  9  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
  9  7  1  0
  4  7  1  0
 10 11  1  0
  4  5  1  0
  2  3  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDR00538>
6.21467016498923

><pIC50 value against TTDS00249>
7.13667713987954

$$$$

  CDK    9/16/09,9:55

 41 45  0  0  0  0  0  0  0  0999 V2000
   -2.3314  -18.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437  -18.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666  -17.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596  -17.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411  -17.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417  -17.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143  -17.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640  -17.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371  -16.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405  -18.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822  -17.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072  -17.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921  -18.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921  -17.2408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768  -17.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743  -18.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849  -18.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985  -18.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970  -17.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858  -17.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847  -16.2610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986  -15.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114  -16.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249  -15.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242  -15.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041  -14.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936  -15.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397  -16.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2376  -14.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532  -15.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666  -14.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794  -15.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0923  -14.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0905  -13.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3699  -13.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599  -13.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077  -15.0173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606  -16.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868  -17.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8600  -16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338  -15.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  3  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 24 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 25 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 12  1  0  0  0  0 
 30 31  1  0  0  0  0 
  5  7  1  6  0  0  0 
 31 32  2  0  0  0  0 
  2  3  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  2  0  0  0  0 
  7  8  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
  3  4  1  0  0  0  0 
 33 37  1  0  0  0  0 
 17 18  2  0  0  0  0 
  9 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 39  1  0  0  0  0 
 18 19  1  0  0  0  0 
 39 40  1  0  0  0  0 
  4  5  1  0  0  0  0 
 38 41  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.20065945054642

><pIC50 value against TTDS00249>
7.30102999566398

$$$$

          11280715222D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    0.3542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4083   -5.2167    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0708   -3.9042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0708   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2125   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2208   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5 16  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  3  1  0     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  8  3  0     0  0
 15 18  1  0     0  0
 16 12  1  0     0  0
 17 12  2  0     0  0
 18  5  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 11  1  0     0  0
 22  9  1  0     0  0
 23 10  1  0     0  0
 24 13  1  0     0  0
 25 24  2  0     0  0
 26 23  2  0     0  0
  9  5  1  0     0  0
 10 13  2  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.49485002168009

><pIC50 value against TTDS00249>
5.09151498112135

$$$$

          11280715212D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    4.7167   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4167   -3.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0125   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -5.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4250   -5.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5292   -2.9625    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.6375   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15  7  2  0     0  0
 16  9  1  0     0  0
 17 14  1  0     0  0
 18 17  2  0     0  0
 19 16  2  0     0  0
 20 14  2  0     0  0
 21 19  1  0     0  0
 22 25  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 18  1  0     0  0
 26 27  2  0     0  0
 27 16  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32 31  1  0     0  0
 12  8  1  0     0  0
 15  4  1  0     0  0
 21 28  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.8

><pIC50 value against TTDS00249>
5.52724355068279

$$$$

  SciTegic          2D

 31 33  0  0  0  0            999 V2000
    5.0013   -7.0125    0.0000 C   0  0
    5.7158   -6.6000    0.0000 S   0  0
    6.1283   -7.3145    0.0000 O   0  0
    5.3033   -5.8855    0.0000 O   0  0
    6.4302   -6.1875    0.0000 C   0  0
    7.1447   -6.6000    0.0000 C   0  0
    7.8592   -6.1875    0.0000 N   0  0
    8.5737   -6.6000    0.0000 C   0  0
    9.2881   -6.1875    0.0000 C   0  0
   10.0026   -6.6000    0.0000 C   0  0
   10.7171   -6.1875    0.0000 C   0  0
   11.4315   -6.6000    0.0000 O   0  0
   12.1460   -6.1875    0.0000 C   0  0
   12.1460   -5.3625    0.0000 C   0  0
   12.8605   -4.9500    0.0000 C   0  0
   13.5749   -5.3625    0.0000 C   0  0
   14.2894   -4.9500    0.0000 N   0  0
   15.0039   -5.3625    0.0000 C   0  0
   15.0039   -6.1875    0.0000 N   0  0
   14.2894   -6.6000    0.0000 C   0  0
   14.2894   -7.4250    0.0000 N   0  0
   15.0039   -7.8375    0.0000 C   0  0
   15.7184   -7.4250    0.0000 C   0  0
   16.4328   -7.8375    0.0000 C   0  0
   16.4328   -8.6625    0.0000 C   0  0
   15.7184   -9.0750    0.0000 C   0  0
   15.0039   -8.6625    0.0000 C   0  0
   15.7184   -9.9000    0.0000 C   0  0
   15.7184  -10.7250    0.0000 C   0  0
   13.5749   -6.1875    0.0000 C   0  0
   12.8605   -6.6000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 26 28  1  0
 28 29  3  0
 20 30  1  0
 16 30  1  0
 30 31  2  0
 13 31  1  0
M  END

><pIC50 value against TTDR00538>
7.96

><pIC50 value against TTDS00249>
6.63078414258986

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    0.6792   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -2.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9125   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -3.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3958   -2.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0000   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7500   -1.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.4833   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 15  1  0     0  0
 19 11  2  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 14  1  0     0  0
 23 25  2  0     0  0
 24 29  1  0     0  0
 25 12  1  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28 20  1  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
  8  6  1  0     0  0
 19 17  1  0     0  0
 27 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.20760831050175

><pIC50 value against TTDS00249>
6.19791074211827

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    9.3027  -10.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016  -11.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164  -11.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0146  -10.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300  -10.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307  -11.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460  -11.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611  -11.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563  -10.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404  -10.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868  -11.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726  -11.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4360   -9.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1483   -8.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603   -9.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5721   -8.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5682   -7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8465   -7.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377   -7.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2784   -7.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0343   -7.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3593   -6.7162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1650   -6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5816   -7.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4062   -7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8151   -6.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3934   -5.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5703   -5.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578  -11.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437  -11.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289  -11.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079  -11.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030  -12.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169  -12.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358  -12.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866  -12.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988   -5.0971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882  -10.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -9.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.13667713987954

><pIC50 value against TTDS00249>
5.15801519540989

$$$$

  SciTegic06011109532D

 24 26  0  0  0  0            999 V2000
    6.3730   -2.4938    0.0000 C   0  0
    6.3738   -3.3212    0.0000 C   0  0
    7.0900   -3.7303    0.0000 N   0  0
    7.8061   -3.3174    0.0000 C   0  0
    7.8014   -2.4868    0.0000 N   0  0
    7.0845   -2.0772    0.0000 C   0  0
    7.0801   -1.2517    0.0000 N   0  0
    7.7935   -0.8372    0.0000 C   0  0
    8.5066   -1.2476    0.0000 C   0  0
    9.2193   -0.8338    0.0000 C   0  0
    9.2155   -0.0074    0.0000 C   0  0
    8.4928    0.4035    0.0000 C   0  0
    7.7829   -0.0167    0.0000 C   0  0
    9.9368   -1.2411    0.0000 Cl  0  0
    9.9282    0.4122    0.0000 O   0  0
   10.6464    0.0021    0.0000 C   0  0
   11.3551    0.4217    0.0000 C   0  0
   12.0713    0.0089    0.0000 C   0  0
   12.7836    0.4277    0.0000 C   0  0
   12.7786    1.2542    0.0000 C   0  0
   12.0554    1.6600    0.0000 C   0  0
   11.3461    1.2429    0.0000 C   0  0
   13.5016    0.0173    0.0000 F   0  0
    5.6636   -3.7339    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
 10 14  1  0
  6  7  1  0
 11 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
M  END

><pIC50 value against TTDR00538>
5.95860731484178

><pIC50 value against TTDS00249>
5.18708664335715

$$$$

          11280715212D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -0.3708   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1625   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3708   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6625    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -1.1667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9792    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750    0.5958    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1333    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 16  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6 13  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  3  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13 25  2  0     0  0
 14 15  1  0     0  0
 15 18  2  0     0  0
 16 19  1  0     0  0
 17  6  2  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20 24  1  0     0  0
 21  1  2  0     0  0
 22  4  2  0     0  0
 23 32  1  0     0  0
 24 27  2  0     0  0
 25 28  1  0     0  0
 26 14  1  0     0  0
 27 18  1  0     0  0
 28 19  2  0     0  0
 29 20  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 33 23  1  0     0  0
  3 13  1  0     0  0
 17  5  1  0     0  0
 14 20  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.57

><pIC50 value against TTDS00249>
5.35753547975788

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -3.2361  -11.9890    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0613  -11.9826    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4635  -11.2623    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2879  -11.2556    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7068  -11.9676    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2953  -12.6879    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4723  -12.6910    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6945  -10.5377    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8969  -10.2416    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8957  -11.0695    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6088  -11.4824    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3284  -11.0689    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3252  -10.2377    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6068   -9.8287    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0378   -9.8214    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6030   -9.0035    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3157   -8.5876    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3119   -7.7624    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0245   -7.3465    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1820   -9.8296    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5323  -10.2428    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2462   -9.8288    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2397  -11.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5289  -11.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9597  -11.0674    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9642  -10.2435    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7491   -9.9931    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2298  -10.6623    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7419  -11.3262    0.0000 N   0  0  3  0  0  0           0  0  0
  7  2  1  0     0  0
 13 15  1  0     0  0
  3  4  1  0     0  0
 14 16  1  0     0  0
  4  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
  9 20  1  0     0  0
  2  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 26  1  0     0  0
  5  6  1  0     0  0
 25 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 21  1  0     0  0
 25 26  2  0     0  0
  1  2  1  0     0  0
 12 13  1  0     0  0
  6  7  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
 29  1  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.24412514432751

><pIC50 value against TTDS00249>
6.59345981956605

$$$$

  SciTegic06011109532D

 36 39  0  0  0  0            999 V2000
   17.1429   -9.0931    0.0000 C   0  0
   17.1437   -9.9219    0.0000 C   0  0
   17.8612  -10.3317    0.0000 N   0  0
   18.5785   -9.9181    0.0000 C   0  0
   18.5738   -9.0861    0.0000 N   0  0
   17.8556   -8.6758    0.0000 C   0  0
   17.8512   -7.8489    0.0000 N   0  0
   18.5658   -7.4337    0.0000 C   0  0
   19.2801   -7.8447    0.0000 C   0  0
   19.9941   -7.4302    0.0000 C   0  0
   19.9902   -6.6024    0.0000 C   0  0
   19.2663   -6.1908    0.0000 C   0  0
   18.5552   -6.6118    0.0000 C   0  0
   20.7128   -7.8382    0.0000 Cl  0  0
   20.7042   -6.1821    0.0000 O   0  0
   21.4236   -6.5929    0.0000 C   0  0
   22.1335   -6.1726    0.0000 C   0  0
   22.8509   -6.5861    0.0000 C   0  0
   23.5645   -6.1666    0.0000 C   0  0
   23.5595   -5.3387    0.0000 C   0  0
   22.8350   -4.9322    0.0000 C   0  0
   22.1245   -5.3500    0.0000 C   0  0
   24.2837   -6.5777    0.0000 F   0  0
   16.4323  -10.3353    0.0000 C   0  0
   16.4289   -8.6841    0.0000 C   0  0
   15.7126   -8.2698    0.0000 C   0  0
   15.0002   -7.8578    0.0000 C   0  0
   14.2873   -8.2686    0.0000 C   0  0
   13.5751   -7.8566    0.0000 N   0  0
   12.8622   -8.2674    0.0000 C   0  0
   12.1500   -7.8554    0.0000 C   0  0
   12.1522   -7.0328    0.0000 C   0  0
   11.4408   -6.6209    0.0000 C   0  0
   10.7269   -7.0317    0.0000 C   0  0
   10.7289   -7.8588    0.0000 C   0  0
   11.4409   -8.2670    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  3  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 10 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  0
 11 15  1  0
 31 32  2  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
 36 31  1  0
M  END

><pIC50 value against TTDR00538>
6.56863623584101

><pIC50 value against TTDS00249>
6.09151498112135

$$$$

  CDK    9/16/09,9:20

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.2902    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562    3.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    2.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0022    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2880    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2857    2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    0.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7213   -0.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4358    1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
  8 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  3  0  0  0  0 
  1  2  2  0  0  0  0 
  1 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
  2 15  1  0  0  0  0 
 10 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
 10 20  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 17  2  0  0  0  0 
 18 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 17 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  CHG  1  21   1
M  CHG  1  22  -1
M  END

><pIC50 value against TTDR00538>
5.69897000433602

><pIC50 value against TTDS00249>
5.52287874528034

$$$$

          11280715042D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -0.2083   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -4.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2792   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4208   -3.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8750   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2750   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9875   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.0542    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -0.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  3  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17 18  2  0     0  0
 18 21  1  0     0  0
 19 14  2  0     0  0
 20 32  1  0     0  0
 21 16  1  0     0  0
 22  5  2  0     0  0
 23 27  2  0     0  0
 24 15  2  0     0  0
 25 15  1  0     0  0
 26 36  1  0     0  0
 27 29  1  0     0  0
 28 17  1  0     0  0
 29 21  2  0     0  0
 30 23  1  0     0  0
 31 25  1  0     0  0
 32 31  1  0     0  0
 33 12  1  0     0  0
 34 20  1  0     0  0
 35 20  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
  4  3  1  0     0  0
 11  9  2  0     0  0
 19 13  1  0     0  0
 23 17  1  0     0  0
 26 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.18708664335714

><pIC50 value against TTDS00249>
7

$$$$

  SciTegic06011109532D

 34 37  0  0  0  0            999 V2000
   16.7133   -1.4870    0.0000 C   0  0
   16.7141   -2.3151    0.0000 C   0  0
   17.4311   -2.7246    0.0000 N   0  0
   18.1478   -2.3113    0.0000 C   0  0
   18.1430   -1.4800    0.0000 N   0  0
   17.4254   -1.0701    0.0000 C   0  0
   17.4212   -0.2438    0.0000 N   0  0
   18.1351    0.1710    0.0000 C   0  0
   18.8488   -0.2397    0.0000 C   0  0
   19.5623    0.1745    0.0000 C   0  0
   19.5583    1.0016    0.0000 C   0  0
   18.8350    1.4129    0.0000 C   0  0
   18.1245    0.9922    0.0000 C   0  0
   20.2804   -0.2332    0.0000 Cl  0  0
   20.2717    1.4215    0.0000 O   0  0
   20.9906    1.0111    0.0000 C   0  0
   21.6998    1.4310    0.0000 C   0  0
   22.4167    1.0179    0.0000 C   0  0
   23.1297    1.4371    0.0000 C   0  0
   23.1246    2.2643    0.0000 C   0  0
   22.4007    2.6704    0.0000 C   0  0
   21.6908    2.2529    0.0000 C   0  0
   23.8483    1.0263    0.0000 F   0  0
   16.0033   -2.7282    0.0000 C   0  0
   15.9999   -1.0783    0.0000 C   0  0
   15.2842   -0.6644    0.0000 C   0  0
   14.5726   -0.2527    0.0000 C   0  0
   13.8603   -0.6632    0.0000 C   0  0
   13.1486   -0.2515    0.0000 C   0  0
   12.4362   -0.6620    0.0000 N   0  0
   11.6810   -0.3272    0.0000 C   0  0
   11.1304   -0.9377    0.0000 C   0  0
   11.5409   -1.6500    0.0000 C   0  0
   12.3452   -1.4796    0.0000 C   0  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  3  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 10 14  1  0
 29 30  1  0
 30 31  1  0
  6  7  1  0
 11 15  1  0
  3  4  2  0
 15 16  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
M  END

><pIC50 value against TTDR00538>
7.95860731484177

><pIC50 value against TTDS00249>
7.02227639471115

$$$$

  SciTegic04151115542D

 38 42  0  0  0  0            999 V2000
   13.0986    1.0459    0.0000 C   0  0
   13.0974    0.2185    0.0000 C   0  0
   13.8122   -0.1944    0.0000 C   0  0
   13.8104    1.4586    0.0000 C   0  0
   14.5258    1.0495    0.0000 C   0  0
   14.5266    0.2227    0.0000 C   0  0
   15.2419   -0.1883    0.0000 N   0  0
   15.9569    0.2265    0.0000 C   0  0
   15.9521    1.0564    0.0000 N   0  0
   15.2362    1.4637    0.0000 C   0  0
   15.2319    2.2886    0.0000 N   0  0
   15.9441    2.7049    0.0000 C   0  0
   16.6562    2.2928    0.0000 C   0  0
   17.3680    2.7084    0.0000 C   0  0
   17.3640    3.5343    0.0000 C   0  0
   16.6424    3.9428    0.0000 C   0  0
   15.9335    3.5248    0.0000 C   0  0
   18.0844    2.2994    0.0000 Cl  0  0
   18.0757    3.9515    0.0000 O   0  0
   18.7929    3.5438    0.0000 C   0  0
   19.5047    3.9610    0.0000 C   0  0
   20.2199    3.5506    0.0000 C   0  0
   20.9311    3.9671    0.0000 C   0  0
   20.9261    4.7987    0.0000 C   0  0
   20.2038    5.2078    0.0000 C   0  0
   19.4956    4.7850    0.0000 C   0  0
   21.6481    3.5590    0.0000 F   0  0
   12.4334    1.5346    0.0000 C   0  0
   12.4345    2.3596    0.0000 C   0  0
   11.6502    2.6155    0.0000 C   0  0
   11.1644    1.9487    0.0000 C   0  0
   11.6485    1.2806    0.0000 O   0  0
   10.3394    1.9497    0.0000 C   0  0
    9.9279    2.6647    0.0000 C   0  0
    9.1029    2.6658    0.0000 C   0  0
    8.6913    3.3808    0.0000 O   0  0
    8.6894    1.9519    0.0000 N   0  0
    7.8644    1.9529    0.0000 O   0  0
 14 18  1  0
  8  9  1  0
 15 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 31 32  1  0
 12 13  2  0
  3  6  2  0
 29 30  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 28 29  2  0
 30 31  2  0
 32 28  1  0
  1 28  1  0
  1  2  2  0
 31 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  2  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 17 12  1  0
 35 37  1  0
  5  4  2  0
 37 38  1  0
M  END

><pIC50 value against TTDR00538>
8.60205999132796

><pIC50 value against TTDS00249>
8.38721614328026

$$$$

          11280715522D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   10.7611   -3.7166    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7599   -4.5440    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4747   -4.9569    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4729   -3.3039    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1883   -3.7130    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1871   -4.5461    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9040   -4.9613    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6267   -4.5481    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6279   -3.7151    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9064   -3.2952    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9064   -2.4702    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6209   -2.0577    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3318   -2.4715    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0458   -2.0597    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0463   -1.2338    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3268   -0.8215    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6158   -1.2356    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7600   -2.4726    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0465   -3.3043    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3321   -3.7170    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6176   -3.3046    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3323   -4.5420    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6174   -2.4796    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9032   -3.7173    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9028   -2.0673    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9034   -4.5423    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1890   -4.9550    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.0463   -2.4793    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  1  2  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
  4  1  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5 10  2  0     0  0
 14 18  1  0     0  0
  6  7  2  0     0  0
  1 19  1  0     0  0
  7  8  1  0     0  0
 19 20  1  0     0  0
  8  9  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 20 22  2  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 21 24  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  2  3  2  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 19 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.9434762759209

><pIC50 value against TTDS00249>
5.16241156176449

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
    3.9652  -15.5041    0.0000 C   0  0
    3.9641  -16.3315    0.0000 C   0  0
    4.6789  -16.7444    0.0000 C   0  0
    5.3953  -16.3310    0.0000 C   0  0
    5.3925  -15.5005    0.0000 C   0  0
    4.6771  -15.0914    0.0000 C   0  0
    6.1069  -16.7450    0.0000 C   0  0
    6.0791  -17.5699    0.0000 N   0  0
    6.8549  -17.8507    0.0000 N   0  0
    7.3617  -17.1996    0.0000 C   0  0
    6.8990  -16.5166    0.0000 C   0  0
    8.1852  -17.2253    0.0000 C   0  0
    8.5732  -17.9546    0.0000 C   0  0
    9.3970  -17.9821    0.0000 C   0  0
    9.8337  -17.2812    0.0000 C   0  0
    9.4407  -16.5509    0.0000 C   0  0
    8.6181  -16.5270    0.0000 C   0  0
    7.0790  -18.6448    0.0000 C   0  0
    6.5723  -19.2958    0.0000 N   0  0
    7.0348  -19.9790    0.0000 C   0  0
    7.8275  -19.7501    0.0000 C   0  0
    7.8547  -18.9256    0.0000 S   0  0
    6.7541  -20.7547    0.0000 O   0  0
    3.2507  -15.0918    0.0000 Br  0  0
   10.6583  -17.3073    0.0000 F   0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.18842499412941

><pIC50 value against TTDS00249>
5.0893755951108

$$$$

          05080814032D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
   -4.9806  -19.1470    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0430  -17.8109    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4970  -18.5016    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2457  -18.0295    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2085  -18.8563    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4752  -19.2357    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7783  -18.7895    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8197  -17.9598    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5535  -17.5841    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3343  -17.0389    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5942  -16.7600    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9009  -16.3126    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1661  -16.6938    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2526  -15.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9424  -15.4946    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5117  -15.4228    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4763  -16.2444    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6840  -16.4647    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2296  -15.7791    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7413  -15.1352    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5204  -14.3403    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2786  -14.1341    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8549  -14.7238    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6532  -14.5182    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8748  -13.7224    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2919  -13.1324    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4958  -13.3411    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2310  -15.1072    0.0000 F   0  0  0  0  0  0           0  0  0
   -6.1484  -16.9053    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 16 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.92081875395237

><pIC50 value against TTDS00249>
6.95860731484177

$$$$

  SciTegic04151115542D

 44 49  0  0  0  0            999 V2000
   15.3027   -9.5208    0.0000 C   0  0
   15.3016  -10.3482    0.0000 C   0  0
   16.0164  -10.7610    0.0000 C   0  0
   16.0146   -9.1080    0.0000 C   0  0
   16.7300   -9.5172    0.0000 C   0  0
   16.7307  -10.3440    0.0000 C   0  0
   17.4460  -10.7550    0.0000 N   0  0
   18.1611  -10.3402    0.0000 C   0  0
   18.1563   -9.5102    0.0000 N   0  0
   17.4404   -9.1030    0.0000 C   0  0
   17.4360   -8.2780    0.0000 N   0  0
   18.1483   -7.8617    0.0000 C   0  0
   18.8603   -8.2739    0.0000 C   0  0
   19.5721   -7.8583    0.0000 C   0  0
   19.5682   -7.0324    0.0000 C   0  0
   18.8465   -6.6239    0.0000 C   0  0
   18.1377   -7.0418    0.0000 C   0  0
   20.2886   -8.2673    0.0000 Cl  0  0
   20.2799   -6.6152    0.0000 O   0  0
   20.9971   -7.0229    0.0000 C   0  0
   21.7088   -6.6057    0.0000 C   0  0
   22.4240   -7.0161    0.0000 C   0  0
   23.1353   -6.5995    0.0000 C   0  0
   23.1302   -5.7737    0.0000 C   0  0
   22.4080   -5.3661    0.0000 C   0  0
   21.6997   -5.7850    0.0000 C   0  0
   23.8522   -7.0076    0.0000 F   0  0
   14.6376   -9.0321    0.0000 C   0  0
   14.6387   -8.2071    0.0000 C   0  0
   13.8544   -7.9512    0.0000 C   0  0
   13.3686   -8.6180    0.0000 C   0  0
   13.8527   -9.2861    0.0000 O   0  0
   12.5436   -8.6169    0.0000 C   0  0
   12.1320   -7.9019    0.0000 C   0  0
   11.3070   -7.9009    0.0000 C   0  0
   10.8954   -7.1859    0.0000 O   0  0
   10.8936   -8.6148    0.0000 N   0  0
   10.0686   -8.6137    0.0000 C   0  0
    9.6612   -7.8965    0.0000 C   0  0
    8.8370   -7.8951    0.0000 C   0  0
    8.4227   -8.6096    0.0000 C   0  0
    8.8387   -9.3270    0.0000 C   0  0
    9.6616   -9.3249    0.0000 C   0  0
   10.0764  -10.0380    0.0000 N   0  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 31 32  1  0
 12 13  2  0
  3  6  2  0
 29 30  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 28 29  2  0
 30 31  2  0
 32 28  1  0
  1 28  1  0
  1  2  2  0
 31 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  2  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 17 12  1  0
 35 37  1  0
  5  4  2  0
 37 38  1  0
 14 18  1  0
 38 39  2  0
  8  9  1  0
 39 40  1  0
 15 19  1  0
 40 41  2  0
  4  1  1  0
 41 42  1  0
 19 20  1  0
 42 43  2  0
 43 38  1  0
  9 10  2  0
 43 44  1  0
M  END

><pIC50 value against TTDR00538>
7.58502665202918

><pIC50 value against TTDS00249>
8.06048074738138

$$$$

  SciTegic03151118422D

 25 26  0  0  0  0            999 V2000
    7.4282    6.0000    0.0000 C   0  0
    8.2942    3.5000    0.0000 C   0  0
    6.5622    6.5000    0.0000 C   0  0
    8.2942    4.5000    0.0000 C   0  0
    0.5000    3.0000    0.0000 C   0  0
    0.5000    2.0000    0.0000 C   0  0
    1.3660    3.5000    0.0000 C   0  0
    2.2321    2.0000    0.0000 C   0  0
    4.8301    4.5000    0.0000 C   0  0
    6.5622    3.5000    0.0000 C   0  0
    4.8301    1.5000    0.0000 C   0  0
    1.3660    1.5000    0.0000 C   0  0
    2.2321    3.0000    0.0000 C   0  0
    4.8301    3.5000    0.0000 C   0  0
    5.6962    3.0000    0.0000 C   0  0
    5.6962    5.0000    0.0000 C   0  0
    6.5622    4.5000    0.0000 C   0  0
    3.9641    3.0000    0.0000 C   0  0
    1.3660    0.5000    0.0000 Br  0  0
    5.6962    2.0000    0.0000 N   0  0
    3.9641    2.0000    0.0000 N   0  0
    3.0981    3.5000    0.0000 N   0  0
    5.6962    6.0000    0.0000 O   0  0
    7.4282    5.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  3 23  1  0
  4 24  1  0
  5  6  2  0
  5  7  1  0
  6 12  1  0
  7 13  2  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
  9 16  1  0
 10 15  2  0
 10 17  1  0
 11 20  2  0
 11 21  1  0
 12 19  1  0
 13 22  1  0
 14 15  1  0
 14 18  1  0
 15 20  1  0
 16 17  2  0
 16 23  1  0
 17 24  1  0
 18 21  2  0
 18 22  1  0
M  END

><pIC50 value against TTDR00538>
9.38721614328026

><pIC50 value against TTDS00249>
6.6675615400844

$$$$

  SciTegic01161211222D

 26 27  0  0  0  0            999 V2000
    3.1667   -3.0167    0.0000 C   0  0
    3.1917   -0.5167    0.0000 C   0  0
    2.4417   -2.5917    0.0000 C   0  0
    5.3292    0.7250    0.0000 C   0  0
    2.4875   -0.1042    0.0000 C   0  0
    2.4875    0.7250    0.0000 C   0  0
    5.3292   -0.9292    0.0000 N   0  0
    6.7750    1.5625    0.0000 N   0  0
    3.9000    0.7250    0.0000 C   0  0
    5.3292   -0.1042    0.0000 C   0  0
    6.0625    1.1458    0.0000 C   0  0
    4.6125    1.1458    0.0000 C   0  0
    3.8917   -1.7542    0.0000 S   0  0
    3.8917   -2.6000    0.0000 C   0  0
    3.9000   -0.1042    0.0000 C   0  0
    3.1917    1.1458    0.0000 C   0  0
    3.1917   -1.3417    0.0000 C   0  0
    2.4417   -1.7542    0.0000 O   0  0
    1.7167   -3.0042    0.0000 O   0  0
    1.7792   -0.5292    0.0000 O   0  0
    1.7792    1.1458    0.0000 O   0  0
    3.1667   -3.8417    0.0000 C   0  0
    4.6125   -3.0167    0.0000 C   0  0
    1.0750    0.7375    0.0000 C   0  0
    3.8917   -4.2667    0.0000 C   0  0
    4.6125   -3.8417    0.0000 C   0  0
  2 17  1  0
  3  1  1  0
  4 12  2  0
  5  2  1  0
  6  5  2  0
  7 10  3  0
  8 11  3  0
  9 15  1  0
 10  4  1  0
 11  4  1  0
 12  9  1  0
 13 14  1  0
 14  1  2  0
 15  2  2  0
 16  9  2  0
 17 13  1  0
 18  3  1  0
 19  3  2  0
 20  5  1  0
 21  6  1  0
 22  1  1  0
 23 14  1  0
 24 21  1  0
 25 22  2  0
 26 25  1  0
 26 23  2  0
  6 16  1  0
M  END

><pIC50 value against TTDR00538>
5.1

><pIC50 value against TTDS00249>
5

$$$$

          08180812472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -2.0365  -27.5184    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6056  -28.3454    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6087  -27.5144    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3268  -27.1056    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3248  -28.7589    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375  -28.3491    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6473  -28.8998    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3120  -29.6507    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4945  -29.5634    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4723  -28.8989    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8839  -28.1839    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4670  -27.4718    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8780  -26.7574    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7038  -26.7559    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1170  -27.4749    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7037  -28.1865    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9420  -27.4769    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1037  -27.0984    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8203  -27.5074    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8217  -28.3310    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5374  -28.7399    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2508  -28.3238    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2440  -27.4946    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5278  -27.0894    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9549  -27.0760    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5201  -26.2645    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2307  -25.8452    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2229  -25.0202    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9335  -24.6011    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6518  -25.0069    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3624  -24.5877    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6595  -25.8318    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  6  7  1  0     0  0
 15 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  2  2  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
 24 26  1  0     0  0
  1  6  2  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.49485002168009

><pIC50 value against TTDS00249>
6.7619538968712

$$$$

  CDK    9/16/09,9:55

 42 47  0  0  0  0  0  0  0  0999 V2000
   -2.8289   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -2.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -1.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366   -0.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -2.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -1.2324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -2.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -1.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -0.2536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    1.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3110    0.9878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545   -0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244    0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720    0.0462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547   -0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 15  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  3  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 24 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 25 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 12  1  0  0  0  0 
 30 31  1  0  0  0  0 
  5  7  1  6  0  0  0 
 31 32  2  0  0  0  0 
  2  3  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  2  0  0  0  0 
  7  8  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
  3  4  1  0  0  0  0 
 33 37  1  0  0  0  0 
  9 38  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 42  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.20065945054642

><pIC50 value against TTDS00249>
7.69897000433602

$$$$

  CDK    9/16/09,10:0

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.2092  -16.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080  -16.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209  -17.2816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189  -15.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151  -14.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988  -14.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991  -13.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164  -13.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299  -13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234  -14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073  -14.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468  -13.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587  -13.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757  -13.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759  -12.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920  -11.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050  -12.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973  -13.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807  -13.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077  -13.6105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344  -14.8252    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6376  -16.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382  -16.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261  -17.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126  -16.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252  -15.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398  -16.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252  -17.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096  -16.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090  -16.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242  -15.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 23  2  0  0  0  0 
 14 15  2  0  0  0  0 
  6  7  2  0  0  0  0 
 15 16  1  0  0  0  0 
  1  2  2  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.93930215964639

><pIC50 value against TTDS00249>
6.69250396208679

$$$$

  SciTegic01161211233D

 41 46  0  0  0  0            999 V2000
    3.9581  -19.7985    0.0000 N   0  0
    4.6745  -19.3852    0.0000 C   0  0
    4.6716  -18.5547    0.0000 N   0  0
    3.9563  -18.1455    0.0000 C   0  0
    3.2432  -19.3857    0.0000 C   0  0
    3.2445  -18.5568    0.0000 C   0  0
    2.4565  -18.2994    0.0000 S   0  0
    1.9682  -18.9693    0.0000 C   0  0
    2.4545  -19.6406    0.0000 C   0  0
    3.9544  -17.3205    0.0000 N   0  0
    1.1432  -18.9681    0.0000 C   0  0
    0.3167  -18.9625    0.0000 C   0  0
   -0.5083  -18.9569    0.0000 C   0  0  2  0  0  0
   -0.9901  -18.2816    0.0000 C   0  0
   -1.7764  -18.5312    0.0000 C   0  0  2  0  0  0
   -1.7820  -19.3563    0.0000 C   0  0
   -0.9991  -19.6164    0.0000 N   0  0
   -2.4872  -18.1125    0.0000 O   0  0
   -2.4803  -17.2875    0.0000 C   0  0
   -3.1913  -16.8690    0.0000 N   0  0
   -1.7624  -16.8810    0.0000 O   0  0
   -3.1828  -16.0422    0.0000 C   0  0
   -3.8897  -15.6239    0.0000 C   0  0
   -4.6100  -16.0268    0.0000 O   0  0
   -4.6189  -16.8528    0.0000 C   0  0
   -3.9075  -17.2757    0.0000 C   0  0
    4.6680  -16.9065    0.0000 C   0  0
    5.3803  -17.3204    0.0000 C   0  0
    6.0934  -16.9070    0.0000 N   0  0
    6.0920  -16.0811    0.0000 C   0  0
    5.3716  -15.6703    0.0000 C   0  0
    4.6615  -16.0861    0.0000 C   0  0
    6.8050  -15.6661    0.0000 O   0  0
    7.5209  -16.0761    0.0000 C   0  0
    8.2277  -14.8375    0.0000 C   0  0
    8.2339  -15.6610    0.0000 C   0  0
    8.9491  -16.0656    0.0000 C   0  0
    9.6585  -15.6478    0.0000 C   0  0
    9.6483  -14.8212    0.0000 C   0  0
    8.9326  -14.4203    0.0000 C   0  0
   10.3773  -16.0528    0.0000 F   0  0
  9  5  1  0
 20 19  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 13 14  1  0
 28 29  1  0
  2  3  1  0
 29 30  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
  6  7  1  0
 30 33  1  0
 14 15  1  0
 33 34  1  0
 34 36  1  0
 15 16  1  0
 16 17  1  0
 35 36  2  0
 17 13  1  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 15 18  1  6
 38 39  1  0
  8  9  2  0
 39 40  2  0
 40 35  1  0
 18 19  1  0
 38 41  1  0
M  END

><pIC50 value against TTDR00538>
5.58502665202918

><pIC50 value against TTDS00249>
6.34678748622466

$$$$

  CDK    6/4/10,11:42

 16 17  0  0  0  0  0  0  0  0999 V2000
   10.6430    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0729    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0700    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7879    1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5017    1.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2168    1.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9306    1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7096    1.2465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1976    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7160    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9304    2.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9746    3.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285    2.7411    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.76447155309245

><pIC50 value against TTDS00249>
5.61439372640169

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   15.5028  -18.6118    0.0000 C   0  0
   15.5017  -19.4412    0.0000 C   0  0
   16.2183  -19.8551    0.0000 C   0  0
   16.9364  -19.4407    0.0000 C   0  0
   16.9336  -18.6082    0.0000 C   0  0
   16.2165  -18.1981    0.0000 C   0  0
   17.6482  -18.1920    0.0000 C   0  0
   18.4088  -18.5248    0.0000 N   0  0
   17.7354  -17.3686    0.0000 S   0  0
   18.5436  -17.1934    0.0000 C   0  0
   18.9574  -17.9069    0.0000 C   0  0
   19.7776  -17.9052    0.0000 C   0  0
   20.1902  -17.1918    0.0000 C   0  0
   19.7764  -16.4784    0.0000 C   0  0
   18.9500  -16.4784    0.0000 C   0  0
   14.7852  -19.8541    0.0000 N   0  0
   14.0692  -19.4401    0.0000 C   0  0
   14.0703  -18.6132    0.0000 N   0  0
   13.3553  -18.1992    0.0000 C   0  0
   12.6378  -18.6122    0.0000 N   0  0
   16.2140  -17.3711    0.0000 O   0  0
   16.9290  -16.9554    0.0000 C   0  0
   13.3554  -19.8537    0.0000 C   0  0
   12.6404  -19.4443    0.0000 C   0  0
   12.0300  -19.9978    0.0000 N   0  0
   12.3678  -20.7494    0.0000 C   0  0
   13.1869  -20.6602    0.0000 C   0  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 24  1  0
 23 17  1  0
  9  7  1  0
  6 21  1  0
 10 11  2  0
 21 22  1  0
 23 24  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END

><pIC50 value against TTDR00538>
6.14266750356873

><pIC50 value against TTDS00249>
5.79588001734407

$$$$

          11280715502D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   11.4694  -20.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4682  -21.4773    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1831  -21.8902    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1813  -20.2372    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8966  -20.6463    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8974  -21.4732    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6127  -21.8841    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3277  -21.4694    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3230  -20.6394    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6071  -20.2322    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6027  -19.4072    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3150  -18.9909    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0306  -19.4051    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7424  -18.9895    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7385  -18.1636    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0168  -17.7551    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3080  -18.1731    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7548  -20.2376    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0405  -20.6503    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3259  -20.2380    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0407  -21.4753    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6083  -19.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0095  -16.9301    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.4502  -17.7464    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8933  -19.4135    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8922  -18.5885    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1771  -18.1770    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1760  -17.3520    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4610  -16.9404    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4632  -18.5904    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7482  -18.1789    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 27 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.74472749489669

><pIC50 value against TTDS00249>
8.58502665202918

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    1.4750   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417   -3.1875    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9042   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0958   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0958    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7 11  1  0     0  0
  8  3  1  0     0  0
  9  5  3  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 22  2  0     0  0
 20 16  1  0     0  0
 21 16  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 19  1  0     0  0
 25 18  1  0     0  0
  2  6  1  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.79588001734407

><pIC50 value against TTDS00249>
5.79588001734407

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.8923  -22.6992    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8910  -23.5269    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6041  -23.9398    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3235  -23.5264    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3203  -22.6952    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6021  -22.2863    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0328  -22.2790    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5981  -21.4612    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3108  -21.0454    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3070  -20.2203    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0196  -19.8044    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1773  -22.2872    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5369  -22.7004    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2506  -22.2864    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2441  -23.9366    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333  -23.5218    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9640  -23.5248    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9685  -22.7010    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7533  -22.4507    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2340  -23.1197    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7461  -23.7836    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1641  -24.4962    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9890  -24.4908    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3929  -23.7720    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2172  -23.7663    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6353  -24.4786    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2231  -25.1983    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4001  -25.2005    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6247  -23.0489    0.0000 Cl  0  0  0  0  0  0           0  0  0
 14 18  1  0     0  0
  5  7  1  0     0  0
 17 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 18  2  0     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  1 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  2  0     0  0
 25 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.63827216398241

><pIC50 value against TTDS00249>
7.52287874528034

$$$$

          11280715422D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
   -0.9500   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5625   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7833   -0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3958   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0000   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875    0.3583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2500    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8333   -0.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7875   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4375   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8333   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 27  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 29  2  0     0  0
 25 14  2  0     0  0
 26 28  1  0     0  0
 27 31  2  0     0  0
 28 35  2  0     0  0
 29 32  1  0     0  0
 30 15  1  0     0  0
 31 18  1  0     0  0
 32 22  1  0     0  0
 33 36  1  0     0  0
 34 12  1  0     0  0
 35 29  1  0     0  0
 36 21  1  0     0  0
 37 23  2  0     0  0
 38 33  1  0     0  0
 39 33  1  0     0  0
 40 26  2  0     0  0
 41 34  1  0     0  0
 42 41  1  0     0  0
 43 37  1  0     0  0
 44 40  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 26 23  1  0     0  0
 44 43  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.82390874094432

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  CDK    6/4/10,11:42

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.2806    2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    2.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    1.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    0.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.9759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    2.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    2.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    3.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    2.4707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.66154350639539

><pIC50 value against TTDS00249>
5.41005039867429

$$$$

  SciTegic01161211233D

 40 45  0  0  0  0            999 V2000
    3.5956   -1.1235    0.0000 N   0  0
    4.3120   -0.7102    0.0000 C   0  0
    4.3091    0.1203    0.0000 N   0  0
    3.5938    0.5295    0.0000 C   0  0
    2.8807   -0.7107    0.0000 C   0  0
    2.8820    0.1182    0.0000 C   0  0
    2.0940    0.3756    0.0000 S   0  0
    1.6057   -0.2943    0.0000 C   0  0
    2.0920   -0.9656    0.0000 C   0  0
    3.5919    1.3545    0.0000 N   0  0
    0.7807   -0.2931    0.0000 C   0  0
   -0.0458   -0.2875    0.0000 C   0  0
   -0.8708   -0.2819    0.0000 C   0  0  2  0  0  0
   -1.3526    0.3934    0.0000 C   0  0
   -2.1389    0.1438    0.0000 C   0  0  2  0  0  0
   -2.1445   -0.6813    0.0000 C   0  0
   -1.3616   -0.9414    0.0000 N   0  0
   -2.8497    0.5625    0.0000 O   0  0
   -2.8428    1.3875    0.0000 C   0  0
   -3.5538    1.8060    0.0000 N   0  0
   -2.1249    1.7940    0.0000 O   0  0
   -3.5453    2.6328    0.0000 C   0  0
   -4.2522    3.0511    0.0000 C   0  0
   -4.9725    2.6482    0.0000 O   0  0
   -4.9814    1.8222    0.0000 C   0  0
   -4.2700    1.3993    0.0000 C   0  0
    4.3055    1.7685    0.0000 C   0  0
    5.0178    1.3546    0.0000 C   0  0
    5.7309    1.7680    0.0000 C   0  0
    5.7295    2.5939    0.0000 C   0  0
    5.0091    3.0047    0.0000 C   0  0
    4.2990    2.5889    0.0000 C   0  0
    6.4460    1.3568    0.0000 Cl  0  0
    6.4425    3.0089    0.0000 O   0  0
    7.1584    2.5989    0.0000 C   0  0
    7.1585    1.7739    0.0000 C   0  0
    7.8735    1.3640    0.0000 C   0  0
    8.5875    1.7791    0.0000 C   0  0
    8.5820    2.6083    0.0000 C   0  0
    7.8663    3.0145    0.0000 N   0  0
 18 19  1  0
  9  5  1  0
 20 19  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 13 14  1  0
 28 29  1  0
  2  3  1  0
 29 30  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
  6  7  1  0
 29 33  1  0
 14 15  1  0
 30 34  1  0
 15 16  1  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
 17 13  1  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 15 18  1  6
 38 39  1  0
  8  9  2  0
 39 40  2  0
 40 35  1  0
M  END

><pIC50 value against TTDR00538>
6.72124639904717

><pIC50 value against TTDS00249>
7.22184874961636

$$$$

          11280715192D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.6417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7500   -1.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 14  2  0     0  0
 22 20  2  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
  7 12  1  0     0  0
 13  4  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.13076828026902

><pIC50 value against TTDS00249>
6.13076828026902

$$$$

          11280715512D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -4.9806  -10.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9818  -11.3023    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2669  -11.7152    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5505  -11.3019    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5534  -10.4713    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2687  -10.0622    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8354  -11.7132    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6966  -11.7143    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.1216  -11.2996    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4064  -11.7110    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4098  -12.5344    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6955  -12.9457    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0193  -12.5320    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0153  -11.7028    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6995  -11.2952    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1249  -12.9459    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7349  -12.9425    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7373  -13.7675    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0225  -14.1799    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0245  -15.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7407  -15.4154    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4508  -14.1735    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4557  -14.9940    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1628  -13.7567    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750  -13.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875  -12.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042  -13.3325    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0162  -12.9165    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0120  -12.0903    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2899  -11.6817    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5808  -12.1001    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8628  -11.6939    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 11 16  1  0     0  0
  2  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.20065945054642

><pIC50 value against TTDS00249>
7.04095860767891

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   10.7152  -26.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7141  -27.5982    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4289  -28.0110    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4271  -26.3580    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1425  -26.7672    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1432  -27.5940    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8585  -28.0050    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5736  -27.5902    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5688  -26.7602    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8529  -26.3530    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8485  -25.5280    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5608  -25.1117    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2765  -25.5259    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9882  -25.1103    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9843  -24.2845    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2626  -23.8759    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5538  -24.2939    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0007  -26.3585    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2863  -26.7711    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5717  -26.3588    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2865  -27.5961    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542  -25.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2554  -23.0510    0.0000 Br  0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  1  0     0  0
  1 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 19 21  2  0     0  0
 10  5  2  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9.22184874961636

><pIC50 value against TTDS00249>
8.61978875828839

$$$$

          11280715422D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   -0.4500   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2167    0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1583   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8875    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    1.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2250    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -0.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4833   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5167   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14  9  1  0     0  0
 15  7  2  0     0  0
 16 14  1  0     0  0
 17 16  2  0     0  0
 18 14  2  0     0  0
 19 10  1  0     0  0
 20 21  1  0     0  0
 21 28  2  0     0  0
 22 30  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 19  2  0     0  0
 27 25  2  0     0  0
 28 26  1  0     0  0
 29 24  1  0     0  0
 30 17  1  0     0  0
 31 22  1  0     0  0
 32 22  1  0     0  0
 33 23  1  0     0  0
 34 29  2  0     0  0
 35 29  1  0     0  0
 36 34  1  0     0  0
 37 35  2  0     0  0
 38 37  1  0     0  0
 12  8  1  0     0  0
 15  4  1  0     0  0
 21 27  1  0     0  0
 38 36  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.73282827159699

><pIC50 value against TTDS00249>
6.44009337496389

$$$$

  SciTegic01161211242D

 40 45  0  0  0  0            999 V2000
   -4.8254   -5.7588    0.0000 N   0  0
    1.5619   -2.7038    0.0000 N   0  0
    2.2534   -2.2614    0.0000 C   0  0
    2.2134   -1.4373    0.0000 N   0  0
    1.4819   -1.0556    0.0000 C   0  0
    0.8309   -2.3304    0.0000 C   0  0
    0.7907   -1.5017    0.0000 C   0  0
   -0.0098   -1.2839    0.0000 C   0  0
   -0.4644   -1.9780    0.0000 C   0  0
    0.0552   -2.6246    0.0000 N   0  0
    1.4439   -0.2314    0.0000 N   0  0
    2.1386    0.2136    0.0000 C   0  0
    2.8695   -0.1679    0.0000 C   0  0
    2.7883    1.4802    0.0000 C   0  0
    2.0971    1.0337    0.0000 C   0  0
    3.5261    1.1015    0.0000 C   0  0
    3.5634    0.2782    0.0000 C   0  0
    4.3579    0.0593    0.0000 C   0  0
    4.8117    0.7473    0.0000 N   0  0
    4.2976    1.3913    0.0000 N   0  0
    4.5168    2.1867    0.0000 C   0  0
    5.3152    2.3946    0.0000 C   0  0
    5.8948    1.8037    0.0000 C   0  0
    6.6926    2.0110    0.0000 C   0  0
    6.9125    2.8071    0.0000 C   0  0
    6.3283    3.3959    0.0000 C   0  0
    5.5327    3.1854    0.0000 C   0  0
   -1.2886   -2.0180    0.0000 N   0  0
   -1.6659   -2.7516    0.0000 C   0  0
   -2.4901   -2.7916    0.0000 O   0  0
   -1.2193   -3.4454    0.0000 O   0  0
   -0.3025   -0.5124    0.0000 C   0  0
    0.2192    0.1267    0.0000 C   0  0
   -2.8675   -3.5254    0.0000 C   0  0
   -3.6916   -3.5654    0.0000 C   0  0
   -4.0690   -4.2991    0.0000 C   0  0
   -4.8904   -4.3342    0.0000 C   0  0
   -5.2679   -5.0638    0.0000 C   0  0
   -3.9995   -5.7220    0.0000 C   0  0
   -3.6176   -4.9876    0.0000 C   0  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 10  6  1  0
 20 21  1  0
  4  5  2  0
 21 22  1  0
  5 11  1  0
 22 23  2  0
  6  7  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
 27 22  1  0
 13 17  1  0
  9 28  1  0
  7  5  1  0
 28 29  1  0
 16 14  1  0
 29 30  1  0
  6  2  1  0
 29 31  2  0
 14 15  2  0
  8 32  1  0
 15 12  1  0
 32 33  1  0
 16 17  2  0
 30 34  1  0
  2  3  2  0
 34 35  1  0
  3  4  1  0
 36 35  1  0
 36 37  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 17 18  1  0
 36 40  1  0
 37 38  1  0
 38  1  1  0
  1 39  1  0
 39 40  1  0
M  END

><pIC50 value against TTDR00538>
7.35654732351381

><pIC50 value against TTDS00249>
7.43179827593301

$$$$

  CDK    6/4/10,11:42

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.4680  -14.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541  -15.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150  -16.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859  -16.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021  -15.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477  -14.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780  -15.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978  -14.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737  -14.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419  -14.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675  -15.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910  -15.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719  -14.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232  -13.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014  -13.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960  -14.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410  -15.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651  -15.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443  -14.4954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6751  -13.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992  -13.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784  -13.0680    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784  -15.5912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  9  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.76447155309245

><pIC50 value against TTDS00249>
5.41005039867429

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    9.2790  -19.8046    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2166  -18.4687    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7626  -19.1593    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0138  -18.6873    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0509  -19.5139    0.0000 N   0  0  3  0  0  0           0  0  0
   10.7842  -19.8933    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4810  -19.4472    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4396  -18.6175    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7059  -18.2419    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9253  -17.6968    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6652  -17.4178    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3584  -16.9706    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0931  -17.3517    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0067  -15.7039    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3169  -16.1526    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7474  -16.0809    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7828  -16.9024    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5751  -17.1226    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0294  -16.4371    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5177  -15.7933    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7386  -14.9985    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5375  -14.7923    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1138  -15.3819    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9119  -15.1763    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1335  -14.3807    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5507  -13.7908    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7547  -13.9994    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4897  -15.7653    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1113  -17.5632    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5884  -18.2014    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7743  -18.0676    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4861  -17.2984    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6760  -17.1633    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1496  -17.7991    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4394  -18.5725    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2555  -18.7103    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.88605664769316

><pIC50 value against TTDS00249>
6.92081875395237

$$$$

  SciTegic01161211233D

 45 51  0  0  0  0            999 V2000
    8.7319   -2.9250    0.0000 N   0  0
    8.7307   -3.7523    0.0000 C   0  0
    9.4456   -4.1652    0.0000 N   0  0
    9.4438   -2.5122    0.0000 C   0  0
   10.1591   -2.9213    0.0000 C   0  0
   10.1640   -3.7524    0.0000 C   0  0
   10.9559   -4.0046    0.0000 N   0  0
   11.4405   -3.3293    0.0000 N   0  0
   10.9480   -2.6600    0.0000 C   0  0
    9.4413   -1.6872    0.0000 N   0  0
   11.1962   -1.8783    0.0000 C   0  0
   12.0035   -1.7031    0.0000 C   0  0
   10.8885   -0.4869    0.0000 C   0  0
   10.6418   -1.2719    0.0000 C   0  0
   11.2132   -4.7854    0.0000 C   0  0  2  0  0  0
   10.6626   -5.4011    0.0000 C   0  0
   10.9191   -6.1814    0.0000 C   0  0
   11.7265   -6.3525    0.0000 C   0  0  2  0  0  0
   12.2771   -5.7368    0.0000 C   0  0
   12.0202   -4.9500    0.0000 C   0  0
   11.9823   -7.1311    0.0000 N   0  0
   11.4294   -7.7447    0.0000 C   0  0
   11.6830   -8.5260    0.0000 C   0  0
   12.4897   -8.7001    0.0000 N   0  0
   13.0426   -8.0865    0.0000 C   0  0
   12.7887   -7.2988    0.0000 C   0  0
   11.6980   -0.3071    0.0000 C   0  0
   12.2486   -0.9169    0.0000 C   0  0
   12.9987   -0.5817    0.0000 N   0  0
   12.9117    0.2353    0.0000 C   0  0
   12.1079    0.4049    0.0000 N   0  0
   13.5240    0.7882    0.0000 C   0  0
   14.3090    0.5344    0.0000 C   0  0
   14.4779   -0.2711    0.0000 C   0  0
   15.2620   -0.5250    0.0000 C   0  0
   15.8753    0.0281    0.0000 C   0  0
   15.6991    0.8385    0.0000 C   0  0
   14.9152    1.0886    0.0000 C   0  0
   14.7385    1.8945    0.0000 O   0  0
   15.3480    2.4505    0.0000 C   0  0
   12.7433   -9.4852    0.0000 C   0  0
   12.1902  -10.0973    0.0000 N   0  0
   13.5500   -9.6581    0.0000 O   0  0
   11.3835   -9.9244    0.0000 C   0  0
   12.4438  -10.8824    0.0000 C   0  0
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
 16 17  1  0
 24 41  1  0
 17 18  1  0
 41 42  1  0
 18 19  1  0
 41 43  2  0
 19 20  1  0
 42 44  1  0
 15  7  1  6
 42 45  1  0
M  END

><pIC50 value against TTDR00538>
6.09258863922541

><pIC50 value against TTDS00249>
7.76955107862173

$$$$

  SciTegic04151115542D

 25 28  0  0  0  0            999 V2000
   19.1843   -9.6532    0.0000 N   0  0
   19.8998   -9.2404    0.0000 C   0  0
   19.8969   -8.4109    0.0000 N   0  0
   19.1825   -8.0023    0.0000 C   0  0
   18.4703   -9.2408    0.0000 N   0  0
   18.4670   -8.4130    0.0000 C   0  0
   17.6793   -8.1602    0.0000 C   0  0
   17.1946   -8.8321    0.0000 C   0  0
   17.6841   -9.4998    0.0000 C   0  0
   19.1818   -7.1783    0.0000 N   0  0
   19.8950   -6.7657    0.0000 C   0  0
   17.2760   -7.4417    0.0000 C   0  0
   16.4504   -7.4366    0.0000 N   0  0
   16.0433   -6.7174    0.0000 C   0  0
   15.2214   -6.7104    0.0000 C   0  0
   14.8004   -7.4209    0.0000 C   0  0
   15.2075   -8.1401    0.0000 C   0  0
   16.0357   -8.1489    0.0000 C   0  0
   13.9765   -7.4127    0.0000 N   0  0
   20.6062   -7.1775    0.0000 C   0  0
   21.3190   -6.7656    0.0000 C   0  0
   21.3188   -5.9407    0.0000 C   0  0
   20.5999   -5.5295    0.0000 C   0  0
   19.8900   -5.9437    0.0000 C   0  0
   20.5963   -4.7056    0.0000 Br  0  0
  7 12  1  0
  5  1  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 11 20  2  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 11  1  0
  1  2  2  0
 23 25  1  0
M  END

><pIC50 value against TTDR00538>
8.22184874961636

><pIC50 value against TTDS00249>
8.39794000867204

$$$$

          08180812472D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   10.4529  -27.4174    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8840  -28.2445    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8808  -27.4134    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1627  -27.0046    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1646  -28.6579    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4520  -28.2480    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8423  -28.7988    0.0000 N   0  0  3  0  0  0           0  0  0
   10.1776  -29.5498    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9950  -29.4623    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0173  -28.7978    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6057  -28.0828    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0226  -27.3709    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6117  -26.6563    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7858  -26.6549    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3725  -27.3740    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7859  -28.0855    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5475  -27.3758    0.0000 F   0  0  0  0  0  0           0  0  0
   12.5933  -26.9973    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3097  -27.4063    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3113  -28.2300    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0269  -28.6389    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7403  -28.2227    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7336  -27.3936    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0174  -26.9884    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4445  -26.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0096  -26.1634    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7202  -25.7442    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7125  -24.9193    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4231  -24.5001    0.0000 C   0  0  3  0  0  0           0  0  0
   16.1414  -24.9059    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4154  -23.6751    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  6  7  1  0     0  0
 15 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  2  2  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
 24 26  1  0     0  0
  1  6  2  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.85387196432176

><pIC50 value against TTDS00249>
7.60205999132796

$$$$

          11280715422D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
   -0.2000   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1583   -0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8083   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.6833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0875    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4208   -0.4625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1625   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042    2.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7708   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0667   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4208   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 23  1  0     0  0
 21 19  2  0     0  0
 22 14  2  0     0  0
 23 25  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26 29  1  0     0  0
 27 12  1  0     0  0
 28 20  1  0     0  0
 29 21  1  0     0  0
 30 26  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 28  1  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 34  1  0     0  0
 37 32  1  0     0  0
 38 35  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 20 15  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.04866248120408

><pIC50 value against TTDS00249>
5.83061950468805

$$$$

          08180812492D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
   -3.3639  -23.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3651  -24.2607    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6503  -24.6735    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6521  -23.0205    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9367  -23.4297    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9359  -24.2565    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2206  -24.6675    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5056  -24.2527    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5104  -23.4227    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2263  -23.0155    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2306  -22.1905    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5184  -21.7742    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1937  -22.1864    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9055  -21.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9015  -20.9449    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1799  -20.5364    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5290  -20.9543    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6132  -20.5277    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6545  -22.1955    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3702  -21.7852    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0835  -22.1998    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7992  -21.7894    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0810  -23.0248    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3304  -20.9354    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0422  -20.5182    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7574  -20.9286    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4686  -20.5120    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4636  -19.6862    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7413  -19.2786    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0331  -19.6975    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6219  -22.1798    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.3727  -20.9602    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7988  -20.9656    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5094  -22.2072    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
  4 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 21 23  2  0     0  0
 10 11  1  0     0  0
 18 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 14 31  1  0     0  0
 14 15  2  0     0  0
 20 32  1  1     0  0
 22 33  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 22 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.65757731917779

><pIC50 value against TTDS00249>
9

$$$$

  SciTegic04151115542D

 27 30  0  0  0  0            999 V2000
   13.1793  -16.4230    0.0000 N   0  0
   13.8956  -16.0099    0.0000 C   0  0
   13.8927  -15.1794    0.0000 N   0  0
   13.1775  -14.7705    0.0000 C   0  0
   12.4647  -16.0103    0.0000 N   0  0
   12.4614  -15.1815    0.0000 C   0  0
   11.6729  -14.9286    0.0000 C   0  0
   11.1877  -15.6012    0.0000 C   0  0
   11.6777  -16.2694    0.0000 C   0  0
   13.1768  -13.9458    0.0000 N   0  0
   13.8908  -13.5328    0.0000 C   0  0
   14.6027  -13.9450    0.0000 C   0  0
   14.5963  -12.2954    0.0000 C   0  0
   13.8858  -12.7100    0.0000 C   0  0
   15.3158  -12.7070    0.0000 C   0  0
   15.3194  -13.5285    0.0000 C   0  0
   11.2692  -14.2093    0.0000 C   0  0
   10.4428  -14.2084    0.0000 O   0  0
   10.0312  -13.4938    0.0000 C   0  0
    9.2065  -13.4929    0.0000 C   0  0  2  0  0  0
    7.9761  -12.7738    0.0000 C   0  0
    7.5592  -13.4858    0.0000 C   0  0
    8.7970  -14.2068    0.0000 C   0  0
   16.0353  -13.9384    0.0000 C   0  0
   16.7453  -14.3501    0.0000 C   0  0
    8.7974  -12.7767    0.0000 O   0  0
    7.9695  -14.2023    0.0000 N   0  0
  5  1  1  0
 15 13  1  0
  2  3  1  0
 13 14  2  0
 14 11  1  0
 15 16  2  0
  3  4  2  0
  6  7  2  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 20 19  1  6
 20 26  1  0
  4  6  1  0
  4 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 23  1  0
 26 21  1  0
 21 22  1  0
 22 27  1  0
 27 23  1  0
 11 12  2  0
 16 24  1  0
 12 16  1  0
 24 25  3  0
M  END

><pIC50 value against TTDR00538>
6.17392519729917

><pIC50 value against TTDS00249>
7.69897000433602

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   12.6120  -10.1916    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6120   -8.8576    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1250   -9.5246    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3559   -8.0718    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3936   -9.1137    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3936   -9.9355    0.0000 N   0  0  3  0  0  0           0  0  0
   14.1108  -10.3504    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8239   -9.9355    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8239   -9.1137    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1108   -8.6987    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1108   -7.8769    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8239   -7.4618    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5369   -7.8769    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5369   -6.2251    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8238   -6.6401    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2500   -6.6401    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2500   -7.4618    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0357   -7.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5185   -7.0510    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0357   -6.3840    0.0000 N   0  0  3  0  0  0           0  0  0
   17.2876   -5.5983    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1023   -5.4699    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6244   -6.1097    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4392   -5.9813    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7318   -5.2132    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2139   -4.5734    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3991   -4.7018    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9571   -6.6211    0.0000 F   0  0  0  0  0  0           0  0  0
   11.5489   -7.9001    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0439   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2171   -8.5682    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3504   -7.1021    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6902   -7.9349    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5998   -6.7562    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8627   -7.1293    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8923   -8.1314    0.0000 O   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
 30 31  1  0     0  0
  5  2  2  0     0  0
 29 32  1  0     0  0
  2  3  1  0     0  0
 31 33  1  0     0  0
  3  1  2  0     0  0
 32 34  1  0     0  0
  2  4  1  0     0  0
 33 35  1  0     0  0
 34 35  1  0     0  0
  5  6  1  0     0  0
 33 36  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.61978875828839

><pIC50 value against TTDS00249>
6.1249387366083

$$$$

          05080814032D 1   1.00000     0.00000     0

 41 46  0     0  0            999 V2000
   14.9816  -23.5616    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6985  -23.1479    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6956  -22.3168    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9798  -21.9074    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2661  -23.1484    0.0000 N   0  0  3  0  0  0           0  0  0
   14.2674  -22.3235    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4833  -22.0673    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9973  -22.7340    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4813  -23.4021    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9760  -21.0818    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6890  -20.6657    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4037  -21.0800    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3910  -19.4288    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6814  -19.8466    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1129  -19.8382    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1157  -20.6605    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8987  -20.9120    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3798  -20.2450    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8942  -19.5814    0.0000 N   0  0  3  0  0  0           0  0  0
   18.1466  -18.7954    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9536  -18.6210    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5030  -19.2344    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3093  -19.0605    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5624  -18.2738    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0030  -17.6607    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1988  -17.8377    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8635  -19.6724    0.0000 F   0  0  0  0  0  0           0  0  0
   13.2293  -21.2818    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4220  -21.1089    0.0000 N   0  0  3  0  0  0           0  0  0
   12.1707  -20.3235    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3673  -20.1494    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8106  -20.7596    0.0000 C   0  0  3  0  0  0           0  0  0
   11.0629  -21.5467    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8720  -21.7237    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0039  -20.5836    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4483  -21.1942    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6416  -21.0183    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0859  -21.6288    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4972  -22.2120    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6819  -22.2001    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4922  -21.0552    0.0000 O   0  0  0  0  0  0           0  0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
  6  7  2  0     0  0
 35 36  1  0     0  0
  7  8  1  0     0  0
 36 37  1  0     0  0
  8  9  2  0     0  0
 37 38  1  0     0  0
 16 17  1  0     0  0
 38 39  1  0     0  0
 17 18  2  0     0  0
 38 40  2  0     0  0
 18 19  1  0     0  0
 38 41  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00249>
6.72124639904717

$$$$

  CDK    9/16/09,9:55

 43 47  0  0  0  0  0  0  0  0999 V2000
   13.8766   -3.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6643   -3.3022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1388   -2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6487   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8670   -2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9637   -2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1929   -1.7540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4429   -2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3667   -2.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875   -2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6125   -2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0993   -3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0993   -1.9481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8841   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8817   -3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5929   -3.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3071   -3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3056   -2.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5939   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5928   -0.9691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3072   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0206   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7300   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7295    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0134    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3022    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4455   -0.9692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.4434    0.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1596    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8736    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5868    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3004    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2987    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5774    1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8669    1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0164    0.2722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692   -1.6219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7763   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0649   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0721    0.4491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8964    0.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0671    1.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 10  3  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  3  6  1  1  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 12 15  1  0  0  0  0 
 23 27  1  0  0  0  0 
 14 13  1  0  0  0  0 
 24 28  1  0  0  0  0 
 13 11  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  5  7  1  6  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2  3  1  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 16 17  2  0  0  0  0 
 32 36  1  0  0  0  0 
  3  4  1  0  0  0  0 
  8 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  2  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
 19 14  1  0  0  0  0 
 40 41  2  0  0  0  0 
  4  5  1  0  0  0  0 
 40 42  2  0  0  0  0 
 19 20  1  0  0  0  0 
 40 43  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00249>
7.49485002168009

$$$$

  CDK    9/16/09,9:50

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.9486   -2.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9474   -3.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6622   -3.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787   -3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3758   -2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6604   -1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0866   -1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0834   -0.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0938   -3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580   -0.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9432    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2283    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5192   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074   -1.0117    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7978    0.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566    3.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429    2.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651    1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8026   -2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5155   -1.8105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2254   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7964   -0.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9414   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6543   -0.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3716   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0824   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0836    0.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3678    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6507    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 18  1  0  0  0  0 
  4  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
  7 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  1  0  0  0  0 
  3  4  2  0  0  0  0 
 28 30  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 31  1  0  0  0  0 
  7  8  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
 32 37  1  0  0  0  0 
 33 34  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 
M  END

><pIC50 value against TTDR00538>
6.20760831050175

><pIC50 value against TTDS00249>
5.24412514432751

$$$$

          11280715192D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    5.3667   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -5.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5042   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8000   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -5.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.3792    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.2500   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  3  0     0  0
 13  6  2  0     0  0
 14 10  1  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17 14  1  0     0  0
 18 17  2  0     0  0
 19 18  1  0     0  0
 20 22  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23 24  1  0     0  0
 24 14  2  0     0  0
 25 23  2  0     0  0
  7  9  2  0     0  0
  4 13  1  0     0  0
 21 20  1  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.29

><pIC50 value against TTDS00249>
5.28819277095881

$$$$

  CDK    9/16/09,9:49

 33 37  0  0  0  0  0  0  0  0999 V2000
   16.5649  -14.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9851  -15.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9864  -14.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2760  -14.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2695  -15.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5582  -15.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9409  -15.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2705  -16.5970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0916  -16.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1345  -15.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8853  -14.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4438  -14.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1953  -13.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3881  -13.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8299  -13.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0813  -14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0228  -13.7424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7021  -14.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4168  -14.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4112  -15.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1250  -15.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8417  -15.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8401  -14.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1257  -14.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5543  -14.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1232  -13.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8371  -12.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8345  -11.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5479  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5473  -10.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8327  -10.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1170  -10.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1159  -11.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  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 TTDR00538>
7.52287874528034

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

          11280715482D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.6542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1708   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -3.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8125    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9 16  2  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12 20  2  0     0  0
 13 19  2  0     0  0
 14  5  1  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 24  1  0     0  0
 20 22  1  0     0  0
 21  8  2  0     0  0
 22 14  1  0     0  0
 23  4  1  0     0  0
 24 22  2  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
  3  2  1  0     0  0
 15 10  1  0     0  0
 13 12  1  0     0  0
  9  7  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00249>
6.30102999566398

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
   10.2402   -0.8708    0.0000 C   0  0
   10.2391   -1.6982    0.0000 C   0  0
   10.9539   -2.1110    0.0000 C   0  0
   10.9521   -0.4580    0.0000 C   0  0
   11.6675   -0.8672    0.0000 C   0  0
   11.6682   -1.6940    0.0000 C   0  0
   12.3835   -2.1050    0.0000 N   0  0
   13.0986   -1.6902    0.0000 C   0  0
   13.0938   -0.8602    0.0000 N   0  0
   12.3779   -0.4530    0.0000 C   0  0
   12.3735    0.3720    0.0000 N   0  0
   13.0858    0.7883    0.0000 C   0  0
    9.5257   -0.4585    0.0000 N   0  0
    8.8113   -0.8705    0.0000 C   0  0
    8.0290   -0.6087    0.0000 C   0  0  2  0  0  0
    8.8115   -1.6961    0.0000 O   0  0
    7.7794    0.1814    0.0000 C   0  0
    6.9544    0.1887    0.0000 C   0  0
    6.6925   -0.5937    0.0000 C   0  0
    7.3557   -1.0844    0.0000 N   0  0
    7.3467   -1.9093    0.0000 C   0  0
    6.6277   -2.3140    0.0000 C   0  0
    8.0566   -2.3296    0.0000 O   0  0
    5.9178   -1.8937    0.0000 C   0  0
    9.5243   -2.1101    0.0000 O   0  0
    9.5236   -2.9351    0.0000 C   0  0
   13.7978    0.3761    0.0000 C   0  0
   14.5096    0.7917    0.0000 C   0  0
   14.5057    1.6176    0.0000 C   0  0
   13.7840    2.0261    0.0000 C   0  0
   13.0752    1.6082    0.0000 C   0  0
    8.8088   -3.3470    0.0000 C   0  0
    8.8082   -4.1720    0.0000 O   0  0
    8.0934   -4.5840    0.0000 C   0  0
   15.2261    0.3827    0.0000 Cl  0  0
   13.7994   -0.4489    0.0000 F   0  0
   15.2174    2.0348    0.0000 F   0  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
  5  4  2  0
 29 37  1  0
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  CDK    9/16/09,10:0

 35 39  0  0  0  0  0  0  0  0999 V2000
   12.4560   -9.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4546   -9.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1677  -10.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1657   -8.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1617   -7.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4454   -7.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4458   -6.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7303   -6.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0167   -6.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0232   -7.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7394   -7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   -6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878   -6.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8708   -6.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706   -5.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545   -4.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4416   -5.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492   -6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658   -6.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -6.6351    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3122   -7.8499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8843   -9.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849   -9.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6728  -10.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1593   -9.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6719   -8.8045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9865   -9.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4719  -10.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2565   -9.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2558   -9.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4711   -8.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9242  -10.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6777  -10.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3454  -10.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7634   -9.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 35  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.39794000867204

><pIC50 value against TTDS00249>
7.11918640771921

$$$$

  SciTegic04151115542D

 42 47  0  0  0  0            999 V2000
   -0.8431   -9.4666    0.0000 C   0  0
   -0.8443  -10.2940    0.0000 C   0  0
   -0.1294  -10.7069    0.0000 C   0  0
   -0.1312   -9.0539    0.0000 C   0  0
    0.5841   -9.4630    0.0000 C   0  0
    0.5849  -10.2898    0.0000 C   0  0
    1.3002  -10.7008    0.0000 N   0  0
    2.0152  -10.2860    0.0000 C   0  0
    2.0105   -9.4561    0.0000 N   0  0
    1.2946   -9.0488    0.0000 C   0  0
    1.2902   -8.2239    0.0000 N   0  0
    2.0025   -7.8076    0.0000 C   0  0
    2.7145   -8.2197    0.0000 C   0  0
    3.4263   -7.8041    0.0000 C   0  0
    3.4224   -6.9782    0.0000 C   0  0
    2.7007   -6.5697    0.0000 C   0  0
    1.9919   -6.9877    0.0000 C   0  0
    4.1427   -8.2131    0.0000 Cl  0  0
    4.1341   -6.5610    0.0000 O   0  0
    4.8513   -6.9687    0.0000 C   0  0
    5.5630   -6.5515    0.0000 C   0  0
    6.2782   -6.9619    0.0000 C   0  0
    6.9894   -6.5454    0.0000 C   0  0
    6.9844   -5.7195    0.0000 C   0  0
    6.2622   -5.3119    0.0000 C   0  0
    5.5539   -5.7308    0.0000 C   0  0
    7.7064   -6.9535    0.0000 F   0  0
   -1.5083   -8.9779    0.0000 C   0  0
   -1.5072   -8.1529    0.0000 C   0  0
   -2.2915   -7.8970    0.0000 C   0  0
   -2.7772   -8.5638    0.0000 C   0  0
   -2.2932   -9.2319    0.0000 S   0  0
   -3.6022   -8.5628    0.0000 C   0  0
   -4.0157   -9.2767    0.0000 N   0  0
   -4.8407   -9.2756    0.0000 C   0  0
   -5.2492   -8.5584    0.0000 C   0  0
   -6.0766   -8.5570    0.0000 C   0  0
   -6.4957   -9.2714    0.0000 C   0  0
   -6.0784   -9.9888    0.0000 C   0  0
   -5.2488   -9.9867    0.0000 C   0  0
   -4.0138   -7.8478    0.0000 O   0  0
   -4.8344  -10.7001    0.0000 N   0  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 31 32  1  0
 12 13  2  0
  3  6  2  0
 29 30  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 28 29  2  0
 30 31  2  0
 32 28  1  0
  1 28  1  0
  1  2  2  0
 31 33  1  0
 15 16  1  0
 33 34  1  0
  7  8  2  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 17 12  1  0
 36 37  1  0
  5  4  2  0
 37 38  2  0
 14 18  1  0
 38 39  1  0
  8  9  1  0
 39 40  2  0
 40 35  1  0
 15 19  1  0
 33 41  2  0
  4  1  1  0
 40 42  1  0
M  END

><pIC50 value against TTDR00538>
8.55284196865778

><pIC50 value against TTDS00249>
8.30980391997149

$$$$

  CDK    6/4/10,11:42

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.6444  -14.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432  -15.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581  -15.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745  -15.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716  -14.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563  -14.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538  -13.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846  -14.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006  -14.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135  -14.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037  -15.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197  -15.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212  -16.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9363  -17.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502  -16.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445  -15.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287  -15.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9295  -14.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104  -13.3341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424  -14.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3544  -14.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0668  -14.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642  -13.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3431  -12.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337  -13.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3668  -17.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298  -14.1710    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3579  -16.6485    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.06048074738138

><pIC50 value against TTDS00249>
5.64975198166584

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   11.6090  -12.7912    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3255  -12.3779    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3226  -11.5472    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6072  -11.1381    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8941  -12.3783    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8954  -11.5539    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1117  -11.2980    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6261  -11.9643    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1097  -12.6318    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6034  -10.3130    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3160   -9.8972    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0302  -10.3113    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0175   -8.6612    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3084   -9.0786    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7390   -9.0702    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7418   -9.8920    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8579  -10.5129    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0511  -10.3401    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -9.5553    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9971   -9.3812    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4408   -9.9910    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6929  -10.7776    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5015  -10.9545    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6346   -9.8152    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4589  -10.3001    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.4513   -8.6537    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4466   -7.8286    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1588   -7.4121    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8728   -7.8213    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5845   -7.4055    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5803   -6.5795    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8585   -6.1712    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1497   -6.5894    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8510   -5.3462    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 21 24  1  0     0  0
  1  2  2  0     0  0
 16 25  1  0     0  0
 11 12  2  0     0  0
 15 26  1  0     0  0
 12 16  1  0     0  0
 26 27  1  0     0  0
  5  1  1  0     0  0
 27 28  1  0     0  0
 15 13  1  0     0  0
 28 29  2  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  2  0     0  0
 14 11  1  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.07058107428571

><pIC50 value against TTDS00249>
7.22184874961636

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
   -0.4208   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -1.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    0.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5833   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375    2.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    2.1500    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0083   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7000    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.7458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9917    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1542   -0.5250    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4458   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8792   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 15  1  0     0  0
 15 25  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 20  2  0     0  0
 19  7  2  0     0  0
 20  9  1  0     0  0
 21 14  1  6     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 17  2  0     0  0
 25 28  2  0     0  0
 26 21  1  0     0  0
 27 16  1  0     0  0
 28 20  1  0     0  0
 29 31  1  0     0  0
 30 12  1  0     0  0
 31 23  1  0     0  0
 32 21  1  0     0  0
 33 26  1  0     0  0
 34 26  2  0     0  0
 35 29  1  0     0  0
 36 29  1  0     0  0
 37 30  1  0     0  0
 38 37  1  0     0  0
 39 33  2  0     0  0
 40 34  1  0     0  0
 41 40  2  0     0  0
 12  8  1  0     0  0
 19  4  1  0     0  0
 15 16  2  0     0  0
 41 39  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7

><pIC50 value against TTDS00249>
7.11918640771921

$$$$

  SciTegic          2D

 35 38  0  0  0  0            999 V2000
   -3.5724    6.1875    0.0000 C   0  0
   -3.5724    5.3625    0.0000 C   0  0
   -2.8579    4.9500    0.0000 O   0  0
   -4.2868    4.9500    0.0000 N   0  0
   -4.2868    4.1250    0.0000 C   0  0
   -3.5724    3.7125    0.0000 C   0  0
   -3.5724    2.8875    0.0000 C   0  0
   -4.2868    2.4750    0.0000 C   0  0
   -5.0013    2.8875    0.0000 C   0  0
   -5.0013    3.7125    0.0000 C   0  0
   -5.7158    2.4750    0.0000 C   0  0
   -6.4302    2.0625    0.0000 C   0  0
   -7.1447    1.6500    0.0000 C   0  0
   -7.8592    2.0625    0.0000 C   0  0
   -8.5737    1.6500    0.0000 N   0  0
   -8.5737    0.8250    0.0000 C   0  0
   -7.8592    0.4125    0.0000 N   0  0
   -7.1447    0.8250    0.0000 C   0  0
   -6.4302    0.4125    0.0000 N   0  0
   -6.4302   -0.4125    0.0000 C   0  0
   -5.7158   -0.8250    0.0000 C   0  0
   -5.7158   -1.6500    0.0000 C   0  0
   -6.4302   -2.0625    0.0000 C   0  0
   -6.4302   -2.8875    0.0000 O   0  0
   -5.7158   -3.3000    0.0000 C   0  0
   -5.0013   -2.8875    0.0000 C   0  0
   -5.0013   -2.0625    0.0000 C   0  0
   -4.2868   -1.6500    0.0000 C   0  0
   -3.5724   -2.0625    0.0000 C   0  0
   -3.5724   -2.8875    0.0000 C   0  0
   -2.8579   -3.3000    0.0000 F   0  0
   -4.2868   -3.3000    0.0000 C   0  0
   -7.1447   -1.6500    0.0000 C   0  0
   -7.8592   -2.0625    0.0000 Cl  0  0
   -7.1447   -0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 26 32  1  0
 23 33  1  0
 33 34  1  0
 33 35  2  0
 20 35  1  0
M  END

><pIC50 value against TTDR00538>
7.92081875395237

><pIC50 value against TTDS00249>
7.88605664769316

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.7375   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -1.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7417   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7000   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.0250    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.4583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 21  1  0     0  0
  9 11  2  0     0  0
 10 12  1  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15 14  2  0     0  0
 16 13  2  0     0  0
 17  5  2  0     0  0
 18  6  2  0     0  0
 19 16  1  0     0  0
 20 12  2  0     0  0
 21 15  1  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 26  2  0     0  0
 26 13  1  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 28  1  0     0  0
  9  6  1  0     0  0
 20 18  1  0     0  0
 27 19  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.97469413473523

><pIC50 value against TTDS00249>
5.80715388481116

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.6542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -3.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.6792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5833   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7 13  1  0     0  0
  8 16  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11 19  2  0     0  0
 12  1  1  0     0  0
 13 18  2  0     0  0
 14  5  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21  4  1  0     0  0
 22 12  2  0     0  0
 23 20  2  0     0  0
 24 12  1  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  2  0     0  0
 31 28  1  0     0  0
 32 29  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
  3  2  1  0     0  0
 15  9  1  0     0  0
 13 11  1  0     0  0
  8  7  1  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00249>
6.67778070526608

$$$$

  CDK    9/16/09,9:55

 42 47  0  0  0  0  0  0  0  0999 V2000
   -2.7917   -2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -2.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -2.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.4765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -2.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -2.9664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -1.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905   -0.4984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    1.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9304    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6418    1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9192    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586    0.7464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -1.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423   -0.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -2.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -0.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  5  9  3  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 12 10  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  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 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 30 34  1  0  0  0  0 
  7 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  1  1  0  0  0  0 
 35 40  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
  2  5  1  1  0  0  0 
  4  6  1  1  0  0  0 
  1 41  1  0  0  0  0 
 41  2  1  0  0  0  0 
 18 42  1  0  0  0  0 
 42 19  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.10237290870956

><pIC50 value against TTDS00249>
7.39794000867204

$$$$

  SciTegic05161214222D

 24 27  0  0  0  0            999 V2000
   -4.1306  -15.5708    0.0000 C   0  0
   -4.1318  -16.3982    0.0000 C   0  0
   -3.4169  -16.8110    0.0000 C   0  0
   -2.7005  -16.3977    0.0000 C   0  0
   -2.7034  -15.5672    0.0000 C   0  0
   -3.4187  -15.1580    0.0000 C   0  0
   -1.9889  -16.8117    0.0000 C   0  0
   -2.0167  -17.6366    0.0000 N   0  0
   -1.2409  -17.9173    0.0000 N   0  0
   -0.7342  -17.2663    0.0000 C   0  0
   -1.1968  -16.5832    0.0000 C   0  0
    0.0894  -17.2919    0.0000 C   0  0
    0.4774  -18.0212    0.0000 C   0  0
    1.3012  -18.0488    0.0000 C   0  0
    1.7379  -17.3478    0.0000 C   0  0
    1.3448  -16.6176    0.0000 C   0  0
    0.5223  -16.5936    0.0000 C   0  0
   -1.0169  -18.7115    0.0000 C   0  0
   -1.5236  -19.3625    0.0000 N   0  0
   -1.0610  -20.0456    0.0000 C   0  0
   -0.2683  -19.8168    0.0000 C   0  0
   -0.2411  -18.9922    0.0000 S   0  0
   -1.3418  -20.8214    0.0000 O   0  0
   -4.8452  -15.1585    0.0000 Br  0  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
M  END

><pIC50 value against TTDR00538>
5.49485002168009

><pIC50 value against TTDS00249>
5.31247103878537

$$$$

  CDK    9/16/09,9:55

 39 43  0  0  0  0  0  0  0  0999 V2000
   13.2941   -2.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556   -2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0706   -1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2871   -1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3785   -2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6083   -1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8612   -1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7837   -2.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2057   -2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0317   -2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5192   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5191   -1.3721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2991   -1.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2997   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0137   -2.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190   -2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7225   -1.6267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0116   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7225    0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4375   -0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1546    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1528    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4371    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7206    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8710   -0.3957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.8652    1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5806    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2931    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0081    0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7237    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7189    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9987    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2913    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4341    0.8489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2598   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5936    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0809   -2.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0099   -0.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1864   -1.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  1  1  0  0  0  0 
  2  5  1  6  0  0  0 
  4  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  5  9  3  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 12 10  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  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 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 30 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 18 38  1  0  0  0  0 
 38 19  1  0  0  0  0 
  1 37  1  0  0  0  0 
 37  2  1  0  0  0  0 
  7 39  1  0  0  0  0 
 39 35  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.49485002168009

><pIC50 value against TTDS00249>
8

$$$$

  CDK    9/16/09,9:59

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.1889   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -1.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    0.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -0.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    0.9409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -1.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
  2  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  2  0  0  0  0 
  1  7  1  0  0  0  0 
 12 15  3  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.07058107428571

><pIC50 value against TTDS00249>
5.24412514432751

$$$$

  SciTegic01161211232D

 44 50  0  0  0  0            999 V2000
   -0.3294    2.7578    0.0000 C   0  0
   -0.3305    1.9305    0.0000 N   0  0
    1.0979    2.7615    0.0000 C   0  0
    0.3825    3.1706    0.0000 N   0  0
    1.1007    1.9310    0.0000 C   0  0
    0.3872    1.5212    0.0000 C   0  0
    0.5564    0.7159    0.0000 N   0  0
    1.3746    0.6280    0.0000 N   0  0
    1.7109    1.3789    0.0000 C   0  0
    1.8108    3.1767    0.0000 N   0  0
    2.5330    1.3735    0.0000 C   0  0
    2.9404    0.6548    0.0000 C   0  0
    3.7700    2.0812    0.0000 C   0  0
    2.9471    2.0831    0.0000 C   0  0
    4.1824    1.3617    0.0000 C   0  0
    3.7637    0.6516    0.0000 C   0  0
    4.3097    0.0339    0.0000 N   0  0
    5.0659    0.3623    0.0000 C   0  0
    4.9872    1.1829    0.0000 N   0  0
    5.7766   -0.0566    0.0000 C   0  0
    5.7691   -0.8816    0.0000 C   0  0
    5.0509   -1.2830    0.0000 C   0  0
    5.0430   -2.1072    0.0000 C   0  0
    5.7543   -2.5270    0.0000 C   0  0
    6.4749   -2.1166    0.0000 C   0  0
    6.4792   -1.2938    0.0000 C   0  0
   -0.1489    0.2879    0.0000 C   0  0
   -0.8721    0.6869    0.0000 C   0  0
   -1.5753    0.2624    0.0000 C   0  0
   -1.5616   -0.5628    0.0000 C   0  0  1  0  0  0
   -0.8384   -0.9618    0.0000 C   0  0
   -0.1289   -0.5356    0.0000 C   0  0
   -2.2682   -0.9909    0.0000 C   0  0
   -2.9899   -0.5892    0.0000 C   0  0
   -3.6947   -1.0110    0.0000 C   0  0
   -3.6841   -1.8363    0.0000 N   0  0
   -2.9624   -2.2380    0.0000 C   0  0
   -2.2513   -1.8144    0.0000 C   0  0
    4.3413   -0.8621    0.0000 Cl  0  0
   -4.3926   -2.2590    0.0000 C   0  0
   -4.3808   -3.0839    0.0000 C   0  0
   -5.0893   -3.5065    0.0000 C   0  0
   -5.0775   -4.3315    0.0000 O   0  0
   -5.7860   -4.7541    0.0000 C   0  0
  4  1  1  0
 20 21  1  0
  3 10  1  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  2  6  1  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 12 16  1  0
 25 26  2  0
 26 21  1  0
 27 28  1  0
 15 13  1  0
  5  3  1  0
 13 14  2  0
 14 11  1  0
  9 11  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 34  1  0
 15 16  2  0
  1  2  2  0
  3  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 30 33  1  1
  7 27  1  6
 16 17  1  0
 22 39  1  0
 17 18  1  0
 36 40  1  0
 18 19  2  0
 40 41  1  0
 19 15  1  0
 41 42  1  0
  9  5  1  0
 42 43  1  0
 18 20  1  0
 43 44  1  0
M  END

><pIC50 value against TTDR00538>
7.23657200643706

><pIC50 value against TTDS00249>
7.26760624017703

$$$$

  CDK    9/16/09,10:0

 31 35  0  0  0  0  0  0  0  0999 V2000
   -0.2445   -1.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -2.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    1.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293    1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296    2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586    2.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614    1.3215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.1068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.8477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -2.1795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704   -0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 23  2  0  0  0  0 
 14 15  2  0  0  0  0 
  6  7  2  0  0  0  0 
 15 16  1  0  0  0  0 
  1  2  2  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDS00249>
6.94692155651658

$$$$

          02060813472D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   13.3591   -2.6713    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3591   -1.3373    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8721   -2.0043    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1030   -0.5515    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1407   -1.5934    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1407   -2.4152    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8579   -2.8301    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5709   -2.4152    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5709   -1.5934    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8579   -1.1783    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8579   -0.3566    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5709    0.0585    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2839   -0.3566    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2839    1.2952    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5708    0.8802    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9970    0.8802    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9970    0.0585    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7827   -0.1976    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2655    0.4693    0.0000 N   0  0  0  0  0  0           0  0  0
   17.7827    1.1363    0.0000 N   0  0  3  0  0  0           0  0  0
   18.0346    1.9220    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8494    2.0504    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3714    1.4106    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1862    1.5390    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4789    2.3071    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9609    2.9469    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1461    2.8185    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7042    0.8993    0.0000 F   0  0  0  0  0  0           0  0  0
   12.2960   -0.3798    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7910   -1.0339    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9641   -1.0479    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0975    0.4182    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4372   -0.4146    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3468    0.7641    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6097    0.3911    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9589    0.8927    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5376    1.4817    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3713    0.3155    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3056    1.3912    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
 30 31  1  0     0  0
  5  2  2  0     0  0
 29 32  1  0     0  0
  2  3  1  0     0  0
 31 33  1  0     0  0
  3  1  2  0     0  0
 32 34  1  0     0  0
  2  4  1  0     0  0
 33 35  1  0     0  0
 34 35  1  0     0  0
  5  6  1  0     0  0
 35 36  1  0     0  0
  6  7  1  0     0  0
 36 37  2  0     0  0
  7  8  2  0     0  0
 36 38  2  0     0  0
  8  9  1  0     0  0
 36 39  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.67778070526608

><pIC50 value against TTDS00249>
6.92081875395237

$$$$

  CDK    9/16/09,9:56

 38 42  0  0  0  0  0  0  0  0999 V2000
   10.1677   -2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9520   -2.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9497   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1658   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2615   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0822   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9072   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3922   -2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3922   -0.9552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1769   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1743   -2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8850   -2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5986   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971   -1.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8859   -0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8794    0.0271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5821    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3036    0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0059    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9835    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2527    1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5533    1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2269    2.5379    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.6857    1.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4027    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4102    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7000    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7071   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4259   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1390   -0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1285    0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8587   -1.0892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4970   -0.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4884    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1987    0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 34  1  6  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  2  0  0  0  0 
 16 17  1  0  0  0  0 
 35 37  1  0  0  0  0 
  8  9  2  0  0  0  0 
 37 38  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.20065945054642

><pIC50 value against TTDS00249>
7.04575749056067

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   13.4617   -5.0149    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4604   -5.8426    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1735   -6.2555    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8930   -5.8421    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8898   -5.0109    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1716   -4.6020    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6023   -4.5947    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1676   -3.7768    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8803   -3.3610    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8765   -2.5359    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5891   -2.1200    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7467   -4.6029    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0325   -5.0161    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3188   -4.6021    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3252   -6.2523    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0360   -5.8376    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6053   -5.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6009   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8160   -4.7663    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3352   -5.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8231   -6.0993    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5102   -5.4400    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0937   -4.7276    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5070   -4.0138    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0913   -3.3019    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2653   -3.3060    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8568   -4.0278    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2748   -4.7366    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5003   -2.5854    0.0000 F   0  0  0  0  0  0           0  0  0
 14 18  1  0     0  0
  5  7  1  0     0  0
 17 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 18  2  0     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  1 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  2  0     0  0
 25 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.31875876262441

><pIC50 value against TTDS00249>
7.11918640771921

$$$$

          11280714512D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.6917   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4167   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16 13  2  0     0  0
 17 12  2  0     0  0
 18 11  2  0     0  0
 19 17  1  0     0  0
 20 21  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 23 19  1  0     0  0
  6  8  1  0     0  0
 18 15  1  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9.3767507096021

><pIC50 value against TTDS00249>
8.65757731917779

$$$$

          05080814042D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
   -3.6911   -2.2275    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6924   -3.0550    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9794   -3.4679    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9814   -1.8147    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2632   -2.2234    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2622   -3.0508    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5463   -3.4618    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8309   -3.0465    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8360   -2.2160    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5525   -1.8088    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5571   -0.9838    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8450   -0.5673    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1328   -0.9793    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5789   -0.5635    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5746    0.2623    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1472    0.6706    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8558    0.2524    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2862    0.6798    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0035    0.2722    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7151    0.6898    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4293    0.2790    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1405    0.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1352    1.5215    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4128    1.9288    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7047    1.5097    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2955   -0.9724    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.9853   -0.9897    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7017   -0.5805    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.7055    0.2445    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4141   -0.9964    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1306   -0.5872    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.8431   -1.0030    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1344    0.2378    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4218    0.6536    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.8508    0.6469    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8547    1.4719    0.0000 O   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 14 26  1  0     0  0
  5  6  1  0     0  0
  4 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  1     0  0
 13 14  1  0     0  0
 28 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 31 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
  7  8  2  0     0  0
 33 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.69897000433602

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
   -4.0973  -22.5708    0.0000 C   0  0
   -4.0984  -23.3982    0.0000 C   0  0
   -3.3836  -23.8110    0.0000 C   0  0
   -2.6672  -23.3977    0.0000 C   0  0
   -2.6700  -22.5672    0.0000 C   0  0
   -3.3854  -22.1580    0.0000 C   0  0
   -1.9556  -23.8117    0.0000 C   0  0
   -1.9834  -24.6366    0.0000 N   0  0
   -1.2076  -24.9173    0.0000 N   0  0
   -0.7008  -24.2663    0.0000 C   0  0
   -1.1635  -23.5832    0.0000 C   0  0
    0.1227  -24.2919    0.0000 C   0  0
    0.5107  -25.0212    0.0000 C   0  0
    1.3345  -25.0488    0.0000 C   0  0
    1.7712  -24.3478    0.0000 C   0  0
    1.3782  -23.6176    0.0000 C   0  0
    0.5556  -23.5936    0.0000 C   0  0
   -0.9835  -25.7115    0.0000 C   0  0
   -1.4902  -26.3625    0.0000 N   0  0
   -1.0277  -27.0456    0.0000 C   0  0
   -0.2350  -26.8168    0.0000 C   0  0
   -0.2078  -25.9922    0.0000 S   0  0
   -1.3084  -27.8214    0.0000 O   0  0
   -4.8118  -22.1585    0.0000 F   0  0
    2.5958  -24.3740    0.0000 Br  0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.31966448658544

><pIC50 value against TTDS00249>
5.20481541031758

$$$$

  CDK    9/16/09,9:49

 35 39  0  0  0  0  0  0  0  0999 V2000
   16.6885  -22.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1086  -23.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1099  -22.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3996  -22.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3931  -23.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6818  -23.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0646  -23.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3942  -24.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2152  -24.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2582  -23.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0091  -22.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5675  -22.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3191  -21.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5120  -21.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9538  -21.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2052  -22.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467  -21.7276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8256  -22.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5402  -22.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5346  -23.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2483  -23.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9650  -23.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9634  -22.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2490  -22.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6775  -22.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2465  -21.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9604  -20.8096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9578  -19.9839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6209  -19.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3632  -18.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5375  -18.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2849  -19.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4075  -19.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5835  -20.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3702  -20.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  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 28  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 33  1  1  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.58502665202918

><pIC50 value against TTDS00249>
7.4089353929735

$$$$

  SciTegic12111209592D

 40 44  0  0  0  0            999 V2000
    1.2602   -2.6079    0.0000 C   0  0
    0.4340   -2.6079    0.0000 C   0  0
    0.1797   -3.3915    0.0000 C   0  0
    0.8495   -3.8833    0.0000 O   0  0
    1.5192   -3.3915    0.0000 C   0  0
    2.2352   -3.8070    0.0000 C   0  0
    2.2338   -4.6360    0.0000 C   0  0
    2.9517   -5.0470    0.0000 C   0  0
    2.9496   -3.3912    0.0000 C   0  0
    3.6583   -3.8027    0.0000 C   0  0
    3.6594   -4.6317    0.0000 C   0  0
    4.3775   -5.0409    0.0000 N   0  0
    5.0945   -4.6272    0.0000 C   0  0
    5.0893   -3.7951    0.0000 N   0  0
    4.3709   -3.3848    0.0000 C   0  0
    4.3661   -2.5587    0.0000 N   0  0
    5.0797   -2.1438    0.0000 C   0  0
    5.7943   -2.5532    0.0000 C   0  0
    6.5075   -2.1392    0.0000 C   0  0
    6.5031   -1.3121    0.0000 C   0  0
    5.7796   -0.9011    0.0000 C   0  0
    5.0693   -1.3223    0.0000 C   0  0
    7.2162   -0.8915    0.0000 O   0  0
    7.9354   -1.3019    0.0000 C   0  0
    8.6436   -0.8813    0.0000 C   0  0
    5.7719   -0.0749    0.0000 Cl  0  0
    9.3606   -1.2940    0.0000 C   0  0
   10.0731   -0.8742    0.0000 C   0  0
   10.0677   -0.0472    0.0000 C   0  0
    9.3437    0.3582    0.0000 C   0  0
    8.6340   -0.0593    0.0000 C   0  0
   10.7920   -1.2849    0.0000 F   0  0
   -0.5410   -3.7974    0.0000 C   0  0
   -1.2518   -3.3728    0.0000 N   0  0
   -1.9684   -3.7790    0.0000 C   0  0
   -2.6792   -3.3544    0.0000 C   0  0
   -3.4005   -3.7605    0.0000 S   0  0
   -4.1113   -3.3359    0.0000 C   0  0
   -2.9954   -4.4689    0.0000 O   0  0
   -3.8215   -4.4689    0.0000 O   0  0
 16 17  1  0
 37 39  2  0
 37 40  2  0
 17 18  2  0
  7  8  1  0
 18 19  1  0
  8 11  2  0
 19 20  2  0
 20 21  1  0
 10  9  2  0
 21 22  2  0
 22 17  1  0
  9  6  1  0
 20 23  1  0
  1  2  1  0
 23 24  1  0
  2  3  2  0
 24 25  1  0
 10 11  1  0
 21 26  1  0
  3  4  1  0
 25 27  2  0
 11 12  1  0
 27 28  1  0
  4  5  1  0
 28 29  2  0
 12 13  2  0
 29 30  1  0
  5  1  2  0
 30 31  2  0
 31 25  1  0
 13 14  1  0
 28 32  1  0
  6  5  1  0
  3 33  1  0
 14 15  2  0
 33 34  1  0
 15 10  1  0
 34 35  1  0
 35 36  1  0
 15 16  1  0
 36 37  1  0
  6  7  2  0
 37 38  1  0
M  END

><pIC50 value against TTDR00538>
8.53760200210104

><pIC50 value against TTDS00249>
8.34678748622466

$$$$

          11280715422D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
   -0.0875   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9375   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.0583    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1458   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -0.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6000    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1417    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9125    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.4500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2375    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4833   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1417   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375    2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  5  2  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14  7  2  0     0  0
 15 13  3  0     0  0
 16  2  1  0     0  0
 17 16  1  0     0  0
 18 19  1  0     0  0
 19 21  2  0     0  0
 20 10  2  0     0  0
 21 12  1  0     0  0
 22 27  1  0     0  0
 23  2  2  0     0  0
 24  4  2  0     0  0
 25 22  1  0     0  0
 26 35  1  0     0  0
 27 29  2  0     0  0
 28 18  1  0     0  0
 29 21  1  0     0  0
 30 25  1  0     0  0
 31 14  1  0     0  0
 32 30  1  0     0  0
 33 17  1  0     0  0
 34 17  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 37 31  1  0     0  0
 38 32  2  0     0  0
 39 32  1  0     0  0
 40 37  1  0     0  0
 41 39  2  0     0  0
 42 38  1  0     0  0
 43 41  1  0     0  0
 14 11  1  0     0  0
 20  6  1  0     0  0
 22 18  2  0     0  0
 26 36  1  0     0  0
 43 42  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.1249387366083

><pIC50 value against TTDS00249>
7.05060999335509

$$$$

          05080814042D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    9.1421   -8.9007    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1408   -9.7283    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8538  -10.1412    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8518   -8.4879    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5699   -8.8967    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5710   -9.7241    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2869  -10.1351    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0023   -9.7198    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9972   -8.8892    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2807   -8.4820    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2761   -7.6570    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8479   -7.6630    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9882   -7.2406    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7005   -7.6526    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4120   -7.2368    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4079   -6.4110    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6861   -6.0026    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9773   -6.4209    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1194   -5.9935    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1287   -7.6456    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.8367   -6.4009    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5483   -5.9835    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2626   -6.3943    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9737   -5.9776    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9683   -5.1517    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2459   -4.7444    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5379   -5.1636    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1316   -7.2538    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4190   -7.6696    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7027   -7.2605    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9901   -7.6763    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6988   -6.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4113   -6.0197    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9824   -6.0263    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9785   -5.2013    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4228   -8.4945    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  1  1  0     0  0
 15 20  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
  4 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 11 13  1  0     0  0
 12 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 30 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 15 16  2  0     0  0
 32 34  1  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 29 36  1  1     0  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.9848  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711  -17.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729  -15.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425  -16.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432  -17.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585  -17.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736  -17.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688  -16.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529  -15.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007  -17.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149  -17.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993  -15.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995  -15.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485  -15.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608  -14.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728  -15.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846  -14.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807  -13.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590  -13.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502  -13.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909  -13.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468  -13.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718  -12.5870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775  -12.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941  -13.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187  -13.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276  -12.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059  -11.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828  -11.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297  -17.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438  -17.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586  -17.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670  -17.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796  -17.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845  -18.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706  -18.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517  -18.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074  -18.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312  -13.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.45593195564972

><pIC50 value against TTDS00249>
5.44369749923271

$$$$

          11280715522D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   10.7069   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7057   -9.7898    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4206  -10.2027    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4188   -8.5497    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1341   -8.9588    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1329   -9.7919    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8498  -10.2072    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5725   -9.7940    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5737   -8.9609    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8522   -8.5410    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8523   -7.7160    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5668   -7.3036    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2776   -7.7173    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9916   -7.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9921   -6.4797    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2726   -6.0673    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5616   -6.4815    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7059   -7.7184    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.9923   -8.5501    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2780   -8.9628    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5634   -8.5505    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2782   -9.7878    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5632   -7.7255    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8490   -8.9631    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8486   -7.3131    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8492   -9.7881    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1348  -10.2008    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.9921   -7.7251    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  1  2  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
  4  1  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5 10  2  0     0  0
 14 18  1  0     0  0
  6  7  2  0     0  0
  1 19  1  0     0  0
  7  8  1  0     0  0
 19 20  1  0     0  0
  8  9  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 20 22  2  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 21 24  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  2  3  2  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 19 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.53165266958784

><pIC50 value against TTDS00249>
5.51427857351842

$$$$

          11280715192D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    5.6417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -1.9917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.7667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -2.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5000   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13 14  2  0     0  0
 14 16  1  0     0  0
 15  6  2  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18 20  1  0     0  0
 19 13  1  0     0  0
 20 16  2  0     0  0
 21 17  1  0     0  0
 22 11  1  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
  7 12  1  0     0  0
 15  4  1  0     0  0
 17 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.27

><pIC50 value against TTDS00249>
6.26760624017703

$$$$

          11280715212D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    7.3667   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -6.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6542   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -4.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -6.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3667   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -6.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292   -4.0292    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.5042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9 13  1  0     0  0
 10  9  3  0     0  0
 11  2  1  0     0  0
 12  6  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16 14  3  0     0  0
 17  7  2  0     0  0
 18 11  1  0     0  0
 19 18  2  0     0  0
 20 13  2  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 10  1  0     0  0
 24 15  1  0     0  0
 25 21  1  0     0  0
 26 27  2  0     0  0
 27 18  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 24  1  0     0  0
  8 15  1  0     0  0
 17  4  1  0     0  0
 21 28  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.05

><pIC50 value against TTDS00249>
6.74472749489669

$$$$

  SciTegic01161211253D

 33 35  0  0  0  0            999 V2000
    1.9402    1.4625    0.0000 C   0  0
    1.9391    0.6352    0.0000 C   0  0
    2.6539    0.2223    0.0000 C   0  0
    2.6521    1.8753    0.0000 C   0  0
    3.3675    1.4662    0.0000 C   0  0
    3.3682    0.6393    0.0000 C   0  0
    4.0835    0.2284    0.0000 N   0  0
    4.7986    0.6431    0.0000 C   0  0
    4.7938    1.4731    0.0000 N   0  0
    4.0779    1.8803    0.0000 C   0  0
    1.2257    1.8749    0.0000 O   0  0
    4.0735    2.7053    0.0000 N   0  0
    4.7858    3.1216    0.0000 C   0  0
    0.5113    1.4622    0.0000 C   0  0
   -0.2033    1.8745    0.0000 C   0  0
   -0.9176    1.4619    0.0000 C   0  0
   -1.6322    1.8742    0.0000 C   0  0
   -2.3466    1.4615    0.0000 C   0  0
   -3.0612    1.8738    0.0000 C   0  0
   -3.7755    1.4612    0.0000 C   0  0
   -4.4901    1.8735    0.0000 N   0  0
   -3.7753    0.6362    0.0000 O   0  0
   -5.2045    1.4608    0.0000 O   0  0
    5.5025    2.7129    0.0000 C   0  0
    5.5016    1.8906    0.0000 C   0  0
    6.2174    1.4819    0.0000 C   0  0
    6.9307    1.8983    0.0000 C   0  0
    6.9236    2.7275    0.0000 C   0  0
    6.2072    3.1324    0.0000 C   0  0
    1.2243    0.2232    0.0000 O   0  0
    0.5101    0.6363    0.0000 C   0  0
    7.6344    3.1463    0.0000 F   0  0
    7.6478    1.4905    0.0000 Cl  0  0
 15 16  1  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 20 22  2  0
 21 23  1  0
  1 11  1  0
 13 24  1  0
  2  3  1  0
 24 25  2  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 29 24  1  0
 11 14  1  0
  2 30  1  0
  6  7  1  0
 30 31  1  0
 14 15  1  0
 28 32  1  0
  1  2  2  0
 27 33  1  0
M  END

><pIC50 value against TTDR00538>
7.14266750356873

><pIC50 value against TTDS00249>
6.32039042822024

$$$$

  SciTegic03161210572D

 37 40  0  0  0  0            999 V2000
    1.3046   -9.5131    0.0000 C   0  0
    1.7144  -10.2318    0.0000 C   0  0
    2.5399  -10.2353    0.0000 C   0  0
    2.9566   -9.5207    0.0000 C   0  0
    2.5417   -8.8012    0.0000 C   0  0
    1.7176   -8.8013    0.0000 C   0  0
    2.9494  -10.9515    0.0000 Cl  0  0
    3.7815   -9.5227    0.0000 O   0  0
    4.1958   -8.8093    0.0000 C   0  0
    5.0208   -8.8113    0.0000 C   0  0
    0.4796   -9.5100    0.0000 N   0  0
    0.0644  -10.2229    0.0000 C   0  0
   -0.7596  -10.2151    0.0000 C   0  0
   -1.1747  -10.9271    0.0000 C   0  0
   -0.7648  -11.6441    0.0000 N   0  0
    0.0645  -11.6446    0.0000 C   0  0
    0.4758  -10.9319    0.0000 N   0  0
    5.4282   -9.5265    0.0000 C   0  0
    6.2525   -9.5288    0.0000 C   0  0
    6.6675   -8.8148    0.0000 C   0  0
    6.2524   -8.0970    0.0000 C   0  0
    5.4295   -8.0982    0.0000 C   0  0
   -1.9997  -10.9236    0.0000 C   0  0
   -1.1672   -9.4978    0.0000 C   0  0
   -1.5769   -8.7811    0.0000 C   0  0
    6.6629  -10.2445    0.0000 F   0  0
   -1.9864   -8.0649    0.0000 C   0  0
   -1.5681   -7.3552    0.0000 C   0  0
   -1.9769   -6.6395    0.0000 C   0  0
   -2.8028   -6.6355    0.0000 C   0  0
   -3.2182   -7.3533    0.0000 C   0  0
   -2.8070   -8.0661    0.0000 C   0  0
   -3.2132   -5.9199    0.0000 C   0  0
   -4.0382   -5.9175    0.0000 N   0  0
   -4.4486   -5.2018    0.0000 C   0  0
   -5.2736   -5.1994    0.0000 C   0  0
   -4.0340   -4.4885    0.0000 C   0  0
 10 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 13 24  1  0
 11 12  1  0
 24 25  3  0
  6  1  1  0
 19 26  1  0
 12 13  2  0
 25 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 30 33  1  0
  4  8  1  0
 33 34  1  0
 16 17  2  0
 34 35  1  0
 17 12  1  0
 35 36  1  0
 35 37  1  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  CDK    6/4/10,11:42

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.3753  -10.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893  -11.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4284  -12.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6413  -11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956  -10.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654  -11.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8455  -10.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6697  -10.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4014   -9.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109  -11.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343  -11.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152  -10.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8666   -9.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447   -9.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1393  -10.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5844  -11.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4085  -11.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7876  -10.4161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5185   -9.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3426   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7218   -8.9887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6987  -12.8431    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  9  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
  4 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.10679324694015

><pIC50 value against TTDS00249>
5.00217691925427

$$$$

  CDK    6/4/10,11:42

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.9607   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -6.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878   -5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -6.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -6.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5345   -6.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2484   -6.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274   -6.4527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155   -5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339   -5.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481   -5.3691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2926   -4.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006   -4.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -6.6095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  5 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2 17  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.01322826573375

><pIC50 value against TTDS00249>
5.44490555142168

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    2.9275  -10.3577    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8651   -9.0213    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4110   -9.7122    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6626   -9.2399    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6998  -10.0670    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4334  -10.4465    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1304  -10.0001    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0890   -9.1701    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3550   -8.7943    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5737   -8.2491    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3143   -7.9700    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0078   -7.5226    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7428   -7.9038    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6563   -6.2554    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9663   -6.7043    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3973   -6.6326    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4328   -7.4544    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2253   -7.6746    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6798   -6.9889    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1680   -6.3449    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3889   -5.5498    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1881   -5.3434    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7646   -5.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5631   -5.7276    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7847   -4.9316    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2017   -4.3415    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4054   -4.5503    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
  2  3  1  0     0  0
 16 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.74472749489669

><pIC50 value against TTDS00249>
6.60205999132796

$$$$

          11280715542D 1   1.00000     0.00000     0

 47 52  0     0  0            999 V2000
    0.3673  -25.8752    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0115  -25.1481    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8368  -25.1131    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2118  -24.3868    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0373  -24.3517    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.0748  -25.1742    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0026  -23.5225    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8646  -24.3122    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2170  -26.5675    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2158  -27.3947    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9302  -27.8075    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9286  -26.1548    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6433  -26.5641    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6440  -27.3906    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3588  -27.8015    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0737  -27.3871    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0690  -26.5575    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3536  -26.1503    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3494  -25.3253    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0617  -24.9091    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7755  -25.3180    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4873  -24.9026    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4836  -24.0768    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7620  -23.6681    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0530  -24.0858    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1954  -23.6597    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9125  -24.0676    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6244  -23.6505    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3391  -24.0610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0505  -23.6446    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0457  -22.8188    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3235  -22.4110    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6151  -22.8298    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5023  -26.1552    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4155  -25.3349    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6085  -25.1637    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1962  -25.8784    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7486  -26.4912    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7674  -24.0530    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2037  -25.3118    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4313  -24.4519    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0498  -23.7205    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4938  -23.0258    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1129  -22.2949    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7122  -22.2590    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1550  -22.9601    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7716  -23.6883    0.0000 C   0  0  0  0  0  0           0  0  0
 13 12  1  0     0  0
 23 24  2  0     0  0
 12  9  2  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  1  2  1  0     0  0
 23 26  1  0     0  0
  5  7  2  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  3  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  5  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 17  2  0     0  0
  9 34  1  0     0  0
 34 35  2  0     0  0
  4  5  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  9 10  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 37  1  1  0     0  0
 18 19  1  0     0  0
 30 39  1  0     0  0
  2  3  1  0     0  0
 22 40  1  0     0  0
 19 20  1  0     0  0
  2 41  1  0     0  0
 10 11  2  0     0  0
 41 42  1  0     0  0
 20 21  1  0     0  0
 42 43  2  0     0  0
 11 14  1  0     0  0
 43 44  1  0     0  0
 21 22  2  0     0  0
 44 45  2  0     0  0
  5  6  2  0     0  0
 45 46  1  0     0  0
 22 23  1  0     0  0
 46 47  2  0     0  0
 47 42  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.04575749056067

><pIC50 value against TTDS00249>
6.85078088734462

$$$$

          11280715222D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    2.3500   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6667   -2.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708   -0.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    1.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9042   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -4.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 15  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12 24  2  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 16  1  0     0  0
 22  6  1  0     0  0
 23 26  2  0     0  0
 24 28  1  0     0  0
 25 19  2  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28  7  2  0     0  0
 29 11  1  0     0  0
 16 30  1  1     0  0
 31 21  2  0     0  0
 32 21  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  2  5  1  0     0  0
 11 17  1  0     0  0
 25 23  1  0     0  0
 12  8  1  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.55284196865778

><pIC50 value against TTDS00249>
6.55284196865778

$$$$

  SciTegic          2D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    3.5109   -2.1881    0.0000 C   0  0
    2.7572   -1.8526    0.0000 S   0  0
    2.0036   -1.5170    0.0000 O   0  0
    2.4217   -2.6062    0.0000 O   0  0
    3.0928   -1.0989    0.0000 C   0  0
    3.9133   -1.0126    0.0000 C   0  0
    4.2488   -0.2590    0.0000 N   0  0
    5.0693   -0.1727    0.0000 C   0  0
    5.4049    0.5809    0.0000 C   0  0
    4.9924    1.2954    0.0000 C   0  0
    5.5444    1.9085    0.0000 C   0  0
    6.2981    1.5730    0.0000 C   0  0
    6.2119    0.7525    0.0000 O   0  0
    7.0126    1.9855    0.0000 C   0  0
    7.0126    2.8105    0.0000 C   0  0
    7.7270    3.2230    0.0000 C   0  0
    8.4415    2.8105    0.0000 C   0  0
    9.1560    3.2230    0.0000 N   0  0
    9.8704    2.8105    0.0000 C   0  0
    9.8704    1.9855    0.0000 N   0  0
    9.1560    1.5730    0.0000 C   0  0
    9.1560    0.7480    0.0000 N   0  0
    8.4415    0.3355    0.0000 C   0  0
    7.7270    0.7480    0.0000 C   0  0
    7.0126    0.3355    0.0000 C   0  0
    7.0126   -0.4895    0.0000 C   0  0
    6.2981   -0.9020    0.0000 O   0  0
    6.2981   -1.7270    0.0000 C   0  0
    5.5836   -2.1395    0.0000 C   0  0
    5.5836   -2.9645    0.0000 C   0  0
    4.8691   -3.3770    0.0000 C   0  0
    4.1547   -2.9645    0.0000 C   0  0
    4.1547   -2.1395    0.0000 C   0  0
    4.8691   -1.7270    0.0000 C   0  0
    7.7270   -0.9020    0.0000 C   0  0
    7.7270   -1.7270    0.0000 Cl  0  0
    8.4415   -0.4895    0.0000 C   0  0
    8.4415    1.9855    0.0000 C   0  0
    7.7270    1.5730    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 30 35  1  0
 27 36  1  0
 36 37  1  0
 36 38  2  0
 24 38  1  0
 22 39  1  0
 18 39  1  0
 39 40  2  0
 15 40  1  0
M  END

><pIC50 value against TTDR00538>


><pIC50 value against TTDS00249>


$$$$

          11280715502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.2008  -17.7165    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9151  -17.3040    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0680  -20.2026    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0692  -21.0299    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3544  -21.4428    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3562  -19.7899    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3591  -20.1990    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3599  -21.0257    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0751  -21.4367    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7901  -21.0219    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7854  -20.1921    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0695  -19.7848    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0651  -18.9600    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7774  -18.5437    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4929  -18.9579    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2047  -18.5423    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4791  -17.3080    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7704  -17.7259    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7826  -19.7903    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4968  -20.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2114  -19.7906    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4966  -21.0279    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9289  -19.3777    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4718  -16.4831    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.6439  -18.9662    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6450  -18.1412    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9322  -17.7262    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9314  -16.9048    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6446  -16.4895    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3602  -16.9016    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3627  -17.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
 16  1  2  0     0  0
  4  5  2  0     0  0
  1 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
  5  8  1  0     0  0
  3 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  1  2  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 20 22  2  0     0  0
  7  6  1  0     0  0
 21 23  3  0     0  0
 11 12  1  0     0  0
 17 24  1  0     0  0
 12  7  2  0     0  0
 23 25  1  0     0  0
  6  3  2  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
  3  4  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 26 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.50863830616573

><pIC50 value against TTDS00249>
6.7619538968712

$$$$

  SciTegic01161211252D

 43 48  0  0  0  0            999 V2000
    3.8714   -5.3336    0.0000 C   0  0
    3.8454   -6.1605    0.0000 C   0  0
    4.5478   -6.5950    0.0000 C   0  0
    5.2764   -6.2031    0.0000 C   0  0
    5.2985   -5.3728    0.0000 C   0  0
    4.5957   -4.9423    0.0000 C   0  0
    5.9796   -6.6337    0.0000 C   0  0
    5.9983   -7.4592    0.0000 C   0  0
    6.7581   -6.3608    0.0000 N   0  0
    7.2585   -7.0166    0.0000 C   0  0
    6.7914   -7.6947    0.0000 N   0  0
    7.2919   -8.3486    0.0000 C   0  0
    8.0686   -8.0747    0.0000 C   0  0
    8.0478   -7.2514    0.0000 S   0  0
    5.2927   -7.8843    0.0000 C   0  0
    4.5706   -7.4826    0.0000 C   0  0
    3.8637   -7.9071    0.0000 C   0  0
    5.3085   -8.7059    0.0000 N   0  0
    4.6048   -9.1326    0.0000 C   0  0
    3.8740   -8.7338    0.0000 N   0  0
    4.6237   -9.9574    0.0000 N   0  0
    3.9164  -10.3828    0.0000 C   0  0
    3.1994   -9.9805    0.0000 C   0  0
    2.4926  -10.4051    0.0000 C   0  0
    2.5070  -11.2311    0.0000 C   0  0
    3.2341  -11.6305    0.0000 C   0  0
    3.9376  -11.2037    0.0000 C   0  0
    1.8006  -11.6573    0.0000 C   0  0
    1.0780  -11.2587    0.0000 C   0  0
    0.3715  -11.6848    0.0000 N   0  0
   -0.3510  -11.2862    0.0000 C   0  0
    0.3874  -12.5100    0.0000 C   0  0
    4.6181   -4.1176    0.0000 N   0  0
    3.9187   -3.6794    0.0000 C   0  0
    3.9482   -2.8550    0.0000 C   0  0
    3.1899   -4.0662    0.0000 O   0  0
    4.6795   -2.4710    0.0000 C   0  0
    4.7093   -1.6471    0.0000 C   0  0
    4.0095   -1.2085    0.0000 C   0  0
    3.2779   -1.5996    0.0000 C   0  0
    3.2516   -2.4221    0.0000 C   0  0
    2.5242   -2.8115    0.0000 F   0  0
    5.3778   -2.9106    0.0000 F   0  0
 13 14  1  0
 19 21  1  0
 14 10  1  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
 15 16  2  0
 24 25  2  0
 25 26  1  0
 16 17  1  0
 26 27  2  0
 27 22  1  0
 17 20  2  0
  8 11  1  0
 19 18  2  0
 25 28  1  0
 18 15  1  0
 28 29  1  0
  8 15  1  0
 29 30  1  0
 19 20  1  0
 30 31  1  0
 10  9  2  0
 30 32  1  0
  6 33  1  0
  9  7  1  0
  4  7  1  0
 10 11  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
 11 12  1  0
 12 13  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 35  1  0
 41 42  1  0
 37 43  1  0
M  END

><pIC50 value against TTDR00538>
6.65757731917779

><pIC50 value against TTDS00249>
8.36653154442041

$$$$

          11280714512D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -0.0708   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -4.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0667   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3625   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7625    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.4083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0542    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    2.0625    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.2208   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3583   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12 14  1  0     0  0
 13  6  1  0     0  0
 14 17  2  0     0  0
 15 29  1  0     0  0
 16 13  2  0     0  0
 17  9  1  0     0  0
 18 23  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22 32  1  0     0  0
 23 27  2  0     0  0
 24 19  2  0     0  0
 25 20  2  0     0  0
 26 12  1  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 34  1  0     0  0
 30 15  1  0     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 24  1  0     0  0
 11  6  2  0     0  0
 16  7  1  0     0  0
 12 18  2  0     0  0
 33 22  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9.79588001734407

><pIC50 value against TTDS00249>
7.92081875395237

$$$$

          02060813472D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -1.2875  -10.1973    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -8.8631    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7746   -9.5302    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5437   -8.0773    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5058   -9.1193    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5058   -9.9411    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2115  -10.3563    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9247   -9.9411    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9247   -9.1193    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2115   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2115   -7.8823    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9247   -7.4672    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6378   -7.8823    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6378   -6.2302    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9247   -6.6453    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3510   -6.6453    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3510   -7.4672    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1368   -7.7233    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6198   -7.0563    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1368   -6.3892    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3889   -5.6034    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2037   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7259   -6.1148    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5407   -5.9864    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8334   -5.2181    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3154   -4.5784    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5005   -4.7067    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0587   -6.6262    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.3508   -7.9055    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6046   -7.1219    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4078   -6.9490    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9635   -7.5595    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7102   -8.3459    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9013   -8.5217    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7667   -7.3854    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0176   -6.6028    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3191   -7.9940    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
  5  2  2  0     0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  2  4  1  0     0  0
 32 35  1  0     0  0
  5  6  1  0     0  0
 35 36  2  0     0  0
  6  7  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.14874165128093

><pIC50 value against TTDS00249>
6.21467016498923

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
   -0.6833   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3625   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3375   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3833   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0583   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.5375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6417    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7208   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4625    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4083   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7542   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17  7  2  0     0  0
 18 24  1  0     0  0
 19  9  1  0     0  0
 20 27  1  0     0  0
 21 20  1  0     0  0
 22 14  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 18  2  0     0  0
 26 14  2  0     0  0
 27 29  2  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 33  1  0     0  0
 31 12  1  0     0  0
 32 25  1  0     0  0
 33 23  1  0     0  0
 34 18  1  0     0  0
 35 25  1  0     0  0
 36 30  1  0     0  0
 37 30  1  0     0  0
 38 31  1  0     0  0
 39 32  1  0     0  0
 40 38  1  0     0  0
 41 34  2  0     0  0
 42 41  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 20 15  2  0     0  0
 42 35  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.50863830616573

><pIC50 value against TTDS00249>
7.35654732351381

$$$$

          11280715352D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -0.6458   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208    0.8833    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7000   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9583   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8417   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3708   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3125   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750    4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  2  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13 21  2  0     0  0
 14 24  1  0     0  0
 15 13  1  0     0  0
 16 15  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  6  1  0     0  0
 20 11  2  0     0  0
 21 20  1  0     0  0
 22 12  1  0     0  0
 23 25  1  0     0  0
 24 19  1  0     0  0
 25 30  1  0     0  0
 26  4  1  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 32  2  0     0  0
 34 32  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
  8 10  1  0     0  0
 13  2  1  0     0  0
  9 16  1  0     0  0
 25 31  2  0     0  0
 37 36  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.55284196865778

><pIC50 value against TTDS00249>
7.55284196865778

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    0.7417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3583   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5917    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10 18  2  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13 17  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18 13  1  0     0  0
 19  9  2  0     0  0
 20 23  1  0     0  0
 21  4  1  0     0  0
 22  9  1  0     0  0
 23 16  2  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
  2  6  2  0     0  0
  8 12  2  0     0  0
 15 13  1  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
5.48148606012211

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
    0.0401  -22.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389  -23.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557  -23.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539  -21.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710  -22.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718  -23.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889  -23.5163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016  -23.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969  -22.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833  -21.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777  -23.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937  -23.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763  -21.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789  -21.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889  -20.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028  -21.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165  -20.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126  -19.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891  -19.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784  -19.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246  -19.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823  -19.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052  -18.5478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125  -18.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320  -19.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579  -19.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655  -18.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452  -17.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206  -17.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873  -22.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007  -21.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117  -22.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250  -21.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287  -21.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379  -20.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514  -21.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510  -21.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373  -22.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630  -20.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818  -18.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903  -18.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  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 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 19 40  1  0  0  0  0 
 23 21  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.82390874094432

><pIC50 value against TTDS00249>
7.32790214206428

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
   -3.0340    0.0581    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0351   -0.7698    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3234   -1.1808    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3252    0.4732    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6088    0.0617    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6080   -0.7656    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8917   -1.1748    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1756   -0.7619    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1804    0.0686    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8974    0.4782    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9016    1.3038    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1884    1.7183    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5247    1.3079    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2376    1.7216    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2336    2.5481    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5110    2.9590    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1989    2.5387    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9464    2.9677    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6604    2.5576    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3277    1.2988    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0403    1.7073    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0426    2.5329    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7545    1.2945    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4712    1.7031    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7520    0.4689    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4737    2.5286    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1854    1.2902    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9550    1.3144    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6618    1.7330    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    1.3271    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0929    1.7426    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0849    2.5723    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3669    2.9786    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8117    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
  4 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  1     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 24 27  1  0     0  0
 12 13  2  0     0  0
 14 28  1  0     0  0
  3  6  2  0     0  0
 19 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 33 19  1  0     0  0
 15 16  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.95860731484178

><pIC50 value against TTDS00249>
9

$$$$

          08180812482D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    0.8201  -19.4451    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5394  -19.0317    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5362  -18.2005    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8182  -17.7918    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1071  -19.0321    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1085  -18.2031    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6793  -17.9448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1682  -18.6156    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6819  -19.2870    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0757  -17.2213    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9004  -17.2029    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2969  -16.4793    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8149  -16.9668    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5278  -16.5516    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2415  -16.9647    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9539  -16.5501    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9511  -15.7243    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2300  -15.3148    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5206  -15.7318    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6634  -15.3082    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3800  -15.7169    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0923  -15.3007    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8069  -15.7118    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5187  -15.2963    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5148  -14.4704    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7932  -14.0619    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0843  -14.4798    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2239  -14.4899    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.1216  -16.4608    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5181  -15.7374    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0914  -15.0337    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4843  -14.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3093  -14.2897    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7399  -14.9946    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3455  -15.7221    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7030  -13.5647    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9  5  1  0     0  0
 17 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  1  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  4 13  1  0     0  0
 18 28  1  0     0  0
  2  3  1  0     0  0
 12 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.85387196432176

><pIC50 value against TTDS00249>
8.39794000867204

$$$$

          08180812482D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    0.5680   -2.8032    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2872   -2.3898    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2842   -1.5588    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5660   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1450   -2.3904    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1435   -1.5612    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9313   -1.3031    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4201   -1.9737    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9338   -2.6452    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3277   -0.5796    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1525   -0.5611    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5489    0.1623    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3736    0.1808    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7737    0.9062    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5948    0.9266    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0270    0.2235    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.6319   -0.5018    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8047   -0.5240    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8516    0.2451    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5628   -0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2756    0.0902    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9893   -0.3230    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7016    0.0915    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6989    0.9173    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9779    1.3268    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2684    0.9100    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4112    1.3336    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1277    0.9248    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8400    1.3410    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5545    0.9299    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2663    1.3454    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2624    2.1712    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5409    2.5798    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8321    2.1619    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9717    2.1518    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6831    2.5695    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
  4 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  1  1  0     0  0
 24 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  3  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 13 18  1  0     0  0
 25 35  1  0     0  0
 14 15  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.98296666070122

><pIC50 value against TTDS00249>
7.76955107862173

$$$$

  CDK    9/16/09,9:55

 38 42  0  0  0  0  0  0  0  0999 V2000
   11.3968   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1844   -2.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6614   -1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1686   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3871   -1.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4865   -1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7138   -0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910   -0.7009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877   -1.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3102   -1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1353   -1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6202   -2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6202   -1.0285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4049   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4025   -2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1130   -2.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8267   -2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252   -1.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1140   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1129   -0.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8269    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5396   -0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2530    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2525    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5324    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8218    1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9680   -0.0487    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.9659    1.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6815    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3949    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1077    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8206    1.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8189    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0982    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3882    2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5360    1.1950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3675    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  3  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 24 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 25 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 12  1  0  0  0  0 
 30 31  1  0  0  0  0 
  5  7  1  6  0  0  0 
 31 32  2  0  0  0  0 
  2  3  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  2  0  0  0  0 
  7  8  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
  3  4  1  0  0  0  0 
 33 37  1  0  0  0  0 
 17 18  2  0  0  0  0 
  9 38  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
7.69897000433602

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    0.7417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3583   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.0833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.7708   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    1.7375    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5958   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 10  1  0     0  0
 15 17  1  0     0  0
 16  9  2  0     0  0
 17 21  2  0     0  0
 18  4  1  0     0  0
 19 12  1  0     0  0
 20  9  1  0     0  0
 21 14  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 18  1  0     0  0
 25 23  1  0     0  0
  2  6  2  0     0  0
  8 11  2  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.04575749056067

><pIC50 value against TTDS00249>
5.55284196865778

$$$$

  SciTegic05161214222D

 26 29  0  0  0  0            999 V2000
    8.6194  -14.2208    0.0000 C   0  0
    8.6182  -15.0482    0.0000 C   0  0
    9.3331  -15.4610    0.0000 C   0  0
   10.0495  -15.0477    0.0000 C   0  0
   10.0466  -14.2172    0.0000 C   0  0
    9.3313  -13.8080    0.0000 C   0  0
   10.7611  -15.4617    0.0000 C   0  0
   10.7333  -16.2866    0.0000 N   0  0
   11.5091  -16.5673    0.0000 N   0  0
   12.0158  -15.9163    0.0000 C   0  0
   11.5532  -15.2332    0.0000 C   0  0
   12.8394  -15.9419    0.0000 C   0  0
   13.2274  -16.6712    0.0000 C   0  0
   14.0512  -16.6988    0.0000 C   0  0
   14.4879  -15.9978    0.0000 C   0  0
   14.0948  -15.2676    0.0000 C   0  0
   13.2723  -15.2436    0.0000 C   0  0
   11.7331  -17.3615    0.0000 C   0  0
   11.2264  -18.0125    0.0000 N   0  0
   11.6890  -18.6956    0.0000 C   0  0
   12.4817  -18.4668    0.0000 C   0  0
   12.5089  -17.6422    0.0000 S   0  0
   11.4082  -19.4714    0.0000 O   0  0
    7.9048  -13.8085    0.0000 O   0  0
    7.1905  -14.2211    0.0000 C   0  0
   15.3125  -16.0240    0.0000 F   0  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 15 26  1  0
M  END

><pIC50 value against TTDR00538>
5.22548303427145

><pIC50 value against TTDS00249>
5.09474395125155

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
   -0.5833   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2958   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125    1.8958    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1375    0.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542    2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7250   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2792    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8833   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    0.7500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8375    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3125   -0.5125    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7333   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9 11  1  1     0  0
 10  2  1  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15 13  3  0     0  0
 16 28  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20 22  2  0     0  0
 21  7  2  0     0  0
 22 10  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 24  2  0     0  0
 26  9  1  0     0  0
 27 18  2  0     0  0
 28 31  2  0     0  0
 29 26  1  0     0  0
 30 17  1  0     0  0
 31 22  1  0     0  0
 32 34  1  0     0  0
 33 14  1  0     0  0
 34 25  1  0     0  0
 35 19  1  0     0  0
 36 23  1  0     0  0
 37 32  1  0     0  0
 38 32  1  0     0  0
 39 33  1  0     0  0
 40 39  1  0     0  0
 41 35  2  0     0  0
 42 41  1  0     0  0
 14  8  1  0     0  0
 21  4  1  0     0  0
 16 17  2  0     0  0
 29 23  1  0     0  0
 42 36  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.39794000867204

><pIC50 value against TTDS00249>
5.0087739243075

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    0.9167   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -2.9500    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2250   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6500   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -5.4250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6500    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4 10  2  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  5  3  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  4  1  0     0  0
 16  6  1  0     0  0
 17 22  2  0     0  0
 18  7  1  0     0  0
 19 25  1  0     0  0
 20 17  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25 14  1  0     0  0
 26 18  1  0     0  0
  4  6  1  0     0  0
 17 21  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.52287874528034

><pIC50 value against TTDS00249>
5.52287874528034

$$$$

  SciTegic01161211242D

 40 45  0  0  0  0            999 V2000
   10.5576  -20.2827    0.0000 N   0  0
   11.2490  -19.8403    0.0000 C   0  0
   11.2090  -19.0163    0.0000 N   0  0
   10.4776  -18.6347    0.0000 C   0  0
    9.8267  -19.9094    0.0000 C   0  0
    9.7865  -19.0808    0.0000 C   0  0
    8.9860  -18.8629    0.0000 C   0  0
    8.5314  -19.5570    0.0000 C   0  0
    9.0510  -20.2036    0.0000 N   0  0
   10.4396  -17.8105    0.0000 N   0  0
   11.1343  -17.3655    0.0000 C   0  0
   11.8650  -17.7471    0.0000 C   0  0
   11.7839  -16.0990    0.0000 C   0  0
   11.0927  -16.5456    0.0000 C   0  0
   12.5216  -16.4778    0.0000 C   0  0
   12.5589  -17.3010    0.0000 C   0  0
   13.3534  -17.5199    0.0000 C   0  0
   13.8071  -16.8320    0.0000 N   0  0
   13.2930  -16.1880    0.0000 N   0  0
   13.5122  -15.3926    0.0000 C   0  0
   14.3106  -15.1847    0.0000 C   0  0
   14.8901  -15.7757    0.0000 C   0  0
   15.6879  -15.5684    0.0000 C   0  0
   15.9077  -14.7723    0.0000 C   0  0
   15.3236  -14.1836    0.0000 C   0  0
   14.5281  -14.3940    0.0000 C   0  0
    7.7074  -19.5970    0.0000 N   0  0
    7.3300  -20.3306    0.0000 C   0  0
    6.5060  -20.3706    0.0000 O   0  0
    7.7767  -21.0242    0.0000 O   0  0
    8.6934  -18.0916    0.0000 C   0  0
    9.2151  -17.4525    0.0000 C   0  0
    6.1286  -21.1042    0.0000 C   0  0
    5.3046  -21.1442    0.0000 C   0  0  2  0  0  0
    4.8571  -20.4533    0.0000 C   0  0
    4.0366  -20.4912    0.0000 O   0  0
    3.6553  -21.2232    0.0000 C   0  0
    4.1008  -21.9187    0.0000 C   0  0
    4.9276  -21.8822    0.0000 N   0  0
   16.2668  -16.1561    0.0000 F   0  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  3  4  2  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
 12 16  1  0
  8 27  1  0
  6  4  1  0
 27 28  1  0
 15 13  1  0
 28 29  1  0
  5  1  1  0
 28 30  2  0
 13 14  2  0
  7 31  1  0
 14 11  1  0
 31 32  1  0
 15 16  2  0
 29 33  1  0
  1  2  2  0
 34 33  1  1
 34 35  1  0
  2  3  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 17 18  2  0
 23 40  1  0
M  END

><pIC50 value against TTDR00538>
7.63827216398241

><pIC50 value against TTDS00249>
7.65757731917779

$$$$

  CDK    9/16/09,9:58

 37 40  0  0  0  0  0  0  0  0999 V2000
   11.6741   -9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609   -9.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2477   -9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345   -9.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8188   -9.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8178  -10.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325  -10.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022  -10.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2435  -11.1278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483   -9.9972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180  -11.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4307  -10.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4546  -11.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1830  -11.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1233  -10.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8522  -10.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8818  -11.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6127  -11.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145  -11.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2807  -10.5732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494  -10.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5164   -9.3651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2144   -8.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9468   -9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6444   -8.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6098   -8.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724   -7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1810   -8.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3060   -7.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2694   -6.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9656   -6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960   -6.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3918   -6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3556   -5.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6178   -5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9252   -5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015  -10.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  7 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 12 13  2  0  0  0  0 
 24 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 25 26  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 27  1  0  0  0  0 
 14 17  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 26 29  1  0  0  0  0 
 16 15  2  0  0  0  0 
 29 30  1  0  0  0  0 
 15 12  1  0  0  0  0 
 30 31  1  0  0  0  0 
  6  8  2  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  2  0  0  0  0 
  7  9  1  0  0  0  0 
 34 35  1  0  0  0  0 
 17 18  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 37  1  0  0  0  0 
 37  1  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.13076828026902

><pIC50 value against TTDS00249>
6.93181413825384

$$$$

  CDK    6/4/10,11:42

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.3111    1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512    2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    1.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864    0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5954    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962    1.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8770    2.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3091    2.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0211    1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    3.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335   -0.7086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    2.1582    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.64975198166584

><pIC50 value against TTDS00249>
5.28650945690606

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   14.6889  -10.7185    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4082  -10.3051    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4051   -9.4740    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6869   -9.0653    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9759  -10.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9773   -9.4765    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1895   -9.2183    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7007   -9.8889    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1870  -10.5605    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7931   -8.4947    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9683   -8.4763    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5719   -7.7528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7471   -7.7343    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3470   -7.0090    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5258   -6.9887    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0937   -7.6918    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4888   -8.4171    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3161   -8.4392    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2690   -7.6701    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6837   -8.2403    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3965   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1103   -8.2382    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8226   -7.8236    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8199   -6.9978    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0988   -6.5883    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3893   -7.0052    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5322   -6.5816    0.0000 O   0  0  0  0  0  0           0  0  0
   18.2487   -6.9903    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2530   -7.8153    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5379   -8.2271    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5419   -9.0513    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2591   -9.4608    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9736   -9.0402    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9662   -8.2174    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6917   -9.4464    0.0000 F   0  0  0  0  0  0           0  0  0
   16.0927   -5.7633    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
  4 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  1  1  0     0  0
 24 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  3  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 13 18  1  0     0  0
 33 35  1  0     0  0
 14 15  1  0     0  0
 25 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00249>
9

$$$$

          11280715042D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -0.9625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4833   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -5.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1750   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -3.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4583   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1750   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0750   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5625   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8833   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6708   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0708   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14  3  2  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 15  2  0     0  0
 19 23  1  0     0  0
 20  6  2  0     0  0
 21 17  1  0     0  0
 22 11  2  0     0  0
 23 21  2  0     0  0
 24 26  1  0     0  0
 25 34  1  0     0  0
 26 27  2  0     0  0
 27 21  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 13  1  0     0  0
 31 19  1  0     0  0
 32 31  1  0     0  0
 33 24  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
  5  3  1  0     0  0
 12  4  2  0     0  0
 18 14  1  0     0  0
 24 19  2  0     0  0
 25 35  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.85078088734462

><pIC50 value against TTDS00249>
5.55595520408192

$$$$

  SciTegic02291217272D

 40 43  0  0  0  0            999 V2000
    5.9902   -9.4166    0.0000 N   0  0
    5.9891  -10.2440    0.0000 C   0  0
    6.7039  -10.6569    0.0000 N   0  0
    7.4203  -10.2435    0.0000 C   0  0
    7.4175   -9.4130    0.0000 C   0  0
    6.7021   -9.0039    0.0000 C   0  0
    6.6996   -8.1789    0.0000 N   0  0
    8.1355  -10.6549    0.0000 O   0  0
    8.8493  -10.2413    0.0000 C   0  0
    9.5610  -10.6531    0.0000 C   0  0
   10.2744  -10.2402    0.0000 C   0  0
   10.2735   -9.4143    0.0000 C   0  0
    9.5534   -9.0031    0.0000 C   0  0
    8.8430   -9.4184    0.0000 C   0  0
    5.9839   -7.7685    0.0000 C   0  0
    5.9848   -6.9442    0.0000 C   0  0
    5.2700   -6.5340    0.0000 C   0  0
    4.5557   -6.9486    0.0000 C   0  0
    4.5609   -7.7779    0.0000 C   0  0
    5.2763   -8.1845    0.0000 C   0  0
    3.8491   -8.1950    0.0000 Cl  0  0
    3.8395   -6.5392    0.0000 O   0  0
    3.8359   -5.7142    0.0000 C   0  0
    4.5486   -5.2987    0.0000 C   0  0
    5.2663   -5.7105    0.0000 C   0  0
    5.9785   -5.2956    0.0000 C   0  0
    5.9754   -4.4697    0.0000 C   0  0
    5.2541   -4.0605    0.0000 C   0  0
    4.5448   -4.4778    0.0000 C   0  0
    6.6945   -5.7054    0.0000 F   0  0
    9.5492   -8.1781    0.0000 N   0  0
   10.2615   -7.7619    0.0000 C   0  0
   10.2573   -6.9370    0.0000 O   0  0
   10.9781   -8.1708    0.0000 C   0  0
   11.6905   -7.7547    0.0000 C   0  0
   12.4070   -8.1635    0.0000 C   0  0
   13.1194   -7.7474    0.0000 O   0  0
   12.4112   -8.9885    0.0000 O   0  0
   13.8359   -8.1562    0.0000 C   0  0
   14.5483   -7.7401    0.0000 C   0  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 15 16  2  0
 32 34  1  0
  4  8  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 36 37  1  0
 17 18  2  0
 36 38  2  0
  8  9  1  0
 37 39  1  0
 18 19  1  0
 39 40  1  0
M  END

><pIC50 value against TTDR00538>
6.88941028970075

><pIC50 value against TTDS00249>
6.70774392864352

$$$$

  SciTegic01181116592D

 41 47  0  0  0  0            999 V2000
   -3.1310  -14.3434    0.0000 C   0  0  2  0  0  0
   -3.6825  -14.9557    0.0000 C   0  0
   -3.4306  -15.7375    0.0000 C   0  0
   -2.6242  -15.9134    0.0000 C   0  0  2  0  0  0
   -2.0700  -15.3010    0.0000 C   0  0
   -2.3222  -14.5127    0.0000 C   0  0
   -2.3724  -16.6991    0.0000 N   0  0
   -2.9253  -17.3079    0.0000 C   0  0
   -2.6764  -18.0907    0.0000 C   0  0
   -1.8707  -18.2696    0.0000 N   0  0
   -1.3142  -17.6593    0.0000 C   0  0
   -1.5633  -16.8701    0.0000 C   0  0
   -1.6218  -19.0562    0.0000 C   0  0
   -3.3870  -13.5591    0.0000 N   0  0
   -5.5973  -12.4833    0.0000 N   0  0
   -5.5984  -13.3065    0.0000 C   0  0
   -4.8794  -13.7194    0.0000 N   0  0
   -4.8812  -12.0705    0.0000 C   0  0
   -4.1700  -12.4797    0.0000 C   0  0
   -4.1693  -13.3065    0.0000 C   0  0
   -2.9012  -12.8960    0.0000 N   0  0
   -3.3849  -12.2259    0.0000 C   0  0
   -2.9743  -11.5110    0.0000 C   0  0
   -2.1484  -11.5129    0.0000 C   0  0
   -1.7376  -10.7984    0.0000 C   0  0
   -2.1517  -10.0838    0.0000 C   0  0
   -2.9810  -10.0883    0.0000 C   0  0
   -3.3881  -10.8035    0.0000 C   0  0
   -1.7417   -9.3679    0.0000 N   0  0
   -0.9167   -9.3650    0.0000 C   0  0
   -0.4299  -10.0254    0.0000 O   0  0
   -0.4347   -8.6906    0.0000 N   0  0
    0.3509   -8.9426    0.0000 C   0  0
    0.3516   -9.7649    0.0000 C   0  0
    1.0629  -10.1735    0.0000 C   0  0
    1.7739   -9.7611    0.0000 C   0  0
    1.7692   -8.9358    0.0000 C   0  0
    1.0573   -8.5308    0.0000 C   0  0
    1.0645  -10.9985    0.0000 Cl  0  0
   -4.8816  -11.2455    0.0000 N   0  0
   -3.3975   -9.3762    0.0000 F   0  0
 21 22  2  0
 22 19  1  0
  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 26 29  1  0
  1 14  1  1
 29 30  1  0
 30 31  1  0
  4  7  1  6
  7  8  1  0
 31 34  1  0
 33 32  1  0
 32 30  2  0
 15 16  2  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
 17 20  2  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 19 18  2  0
 37 38  2  0
 38 33  1  0
 18 15  1  0
 35 39  1  0
 19 20  1  0
 18 40  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  7 12  1  0
 20 14  1  0
 14 21  1  0
 27 41  1  0
M  END

><pIC50 value against TTDR00538>
5.54060751224077

><pIC50 value against TTDS00249>
7.79588001734407

$$$$

  CDK    9/16/09,9:58

 36 39  0  0  0  0  0  0  0  0999 V2000
   27.6041  -16.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6022  -17.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3184  -17.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3185  -15.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0310  -16.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0306  -17.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7408  -17.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4561  -17.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4567  -16.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7417  -15.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7428  -14.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4544  -14.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1627  -14.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8780  -14.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8795  -13.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1638  -13.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4516  -13.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6008  -14.9655    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.8831  -15.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1736  -16.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4525  -15.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1811  -17.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7389  -16.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0178  -15.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0103  -14.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3083  -16.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5914  -15.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8778  -16.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1608  -15.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4472  -16.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7344  -15.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4464  -17.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7327  -17.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0200  -17.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0208  -16.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5988  -13.2955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 14 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 32  1  0  0  0  0 
 31 35  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 15 36  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
9.22

><pIC50 value against TTDS00249>
7.61978875828839

$$$$

  SciTegic03151118422D

 23 24  0  0  0  0            999 V2000
    6.5622    6.5000    0.0000 C   0  0
    8.2942    4.5000    0.0000 C   0  0
    0.5000    3.0000    0.0000 C   0  0
    0.5000    2.0000    0.0000 C   0  0
    1.3660    3.5000    0.0000 C   0  0
    2.2321    2.0000    0.0000 C   0  0
    4.8301    4.5000    0.0000 C   0  0
    6.5622    3.5000    0.0000 C   0  0
    4.8301    1.5000    0.0000 C   0  0
    1.3660    1.5000    0.0000 C   0  0
    2.2321    3.0000    0.0000 C   0  0
    4.8301    3.5000    0.0000 C   0  0
    5.6962    3.0000    0.0000 C   0  0
    5.6962    5.0000    0.0000 C   0  0
    6.5622    4.5000    0.0000 C   0  0
    3.9641    3.0000    0.0000 C   0  0
    1.3660    0.5000    0.0000 Br  0  0
    5.6962    2.0000    0.0000 N   0  0
    3.9641    2.0000    0.0000 N   0  0
    3.0981    3.5000    0.0000 N   0  0
    5.6962    6.0000    0.0000 O   0  0
    7.4282    5.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1 21  1  0
  2 22  1  0
  3  4  2  0
  3  5  1  0
  4 10  1  0
  5 11  2  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 14  1  0
  8 13  2  0
  8 15  1  0
  9 18  2  0
  9 19  1  0
 10 17  1  0
 11 20  1  0
 12 13  1  0
 12 16  1  0
 13 18  1  0
 14 15  2  0
 14 21  1  0
 15 22  1  0
 16 19  2  0
 16 20  1  0
M  END

><pIC50 value against TTDR00538>
9.18045606445813

><pIC50 value against TTDS00249>
6.84466396253494

$$$$

          11280715522D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    0.0861   -9.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0849  -10.0440    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7997  -10.4569    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7979   -8.8039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5133   -9.2130    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5121  -10.0461    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2290  -10.4613    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9517  -10.0481    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9529   -9.2151    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2314   -8.7952    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2314   -7.9702    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9459   -7.5577    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6568   -7.9715    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3708   -7.5597    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3713   -6.7338    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6518   -6.3215    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9408   -6.7356    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0850   -7.9726    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.6285   -8.8043    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3429   -9.2170    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0574   -8.8046    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3427  -10.0420    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0576   -7.9796    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7718   -9.2173    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7722   -7.5673    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7716  -10.0423    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4860  -10.4550    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.6287   -7.9793    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  1  2  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
  4  1  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5 10  2  0     0  0
 14 18  1  0     0  0
  6  7  2  0     0  0
  1 19  1  0     0  0
  7  8  1  0     0  0
 19 20  1  0     0  0
  8  9  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 20 22  2  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 21 24  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  2  3  2  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 19 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.6903698325741

><pIC50 value against TTDS00249>
6.16749108729376

$$$$

  CDK    9/16/09,10:0

 59 66  0  0  0  0  0  0  0  0999 V2000
   -4.5186    1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -0.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    1.8941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    1.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.0829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -0.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -1.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532   -2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137   -4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222   -3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -4.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -6.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -6.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   -2.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -2.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303   -7.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -7.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -8.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -9.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924   -8.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -7.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -9.8143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673  -10.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548  -10.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -9.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181   -4.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -4.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
  3  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 18 26  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 33  2  0  0  0  0 
 16 11  1  0  0  0  0 
 32 34  1  0  0  0  0 
  5  8  1  0  0  0  0 
 34 35  2  0  0  0  0 
 15 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  2  0  0  0  0 
 36 37  2  0  0  0  0 
 37 38  1  0  0  0  0 
  4  9  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 34  1  0  0  0  0 
 40 41  1  0  0  0  0 
 18 21  1  0  0  0  0 
 20 19  2  0  0  0  0 
 19 17  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 40 45  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 37 40  1  0  0  0  0 
  2  3  1  0  0  0  0 
 39 46  1  0  0  0  0 
 21 22  1  0  0  0  0 
 46 47  1  0  0  0  0 
 10 11  1  0  0  0  0 
 43 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 48 53  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 25 20  1  0  0  0  0 
 51 54  1  0  0  0  0 
  6  1  1  0  0  0  0 
 54 55  1  0  0  0  0 
 12 13  1  0  0  0  0 
 54 56  2  0  0  0  0 
 26 27  2  0  0  0  0 
 54 57  2  0  0  0  0 
  1  2  2  0  0  0  0 
 36 58  1  0  0  0  0 
 27 28  1  0  0  0  0 
 58 59  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.65757731917779

><pIC50 value against TTDS00249>
7.26760624017703

$$$$

  CDK    9/16/09,9:49

 34 38  0  0  0  0  0  0  0  0999 V2000
   -2.2537  -21.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335  -22.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322  -21.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426  -20.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491  -22.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604  -22.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777  -22.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481  -23.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270  -23.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841  -22.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333  -21.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748  -21.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233  -20.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305  -20.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887  -20.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373  -21.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958  -20.5574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165  -20.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982  -21.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926  -22.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064  -22.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231  -22.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215  -21.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071  -20.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357  -20.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046  -20.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185  -19.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159  -18.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293  -18.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287  -17.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141  -17.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984  -17.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973  -18.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147  -16.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  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 
 15 16  2  0  0  0  0 
 31 34  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.79588001734407

><pIC50 value against TTDS00249>
8.09691001300806

$$$$

          11280715192D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.1167   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -9.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.1667    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.2500   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -9.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13 14  2  0     0  0
 14 16  1  0     0  0
 15  6  2  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18 20  1  0     0  0
 19 13  1  0     0  0
 20 16  2  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
  7 12  1  0     0  0
 15  4  1  0     0  0
 17 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.75

><pIC50 value against TTDS00249>
5.74714696902011

$$$$

  CDK    6/4/10,11:42

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.2069   -9.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057  -10.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206  -11.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370  -10.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188   -9.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163   -8.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471   -9.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0631   -9.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760   -9.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662  -10.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822  -11.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837  -11.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988  -12.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127  -11.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070  -11.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912  -10.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920   -9.9189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729   -8.6841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2049   -9.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9169   -9.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6293   -9.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6267   -8.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9056   -8.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293  -12.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -9.5210    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.92081875395237

><pIC50 value against TTDS00249>
6.18045606445813

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
   13.8444  -12.6666    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8432  -13.4940    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5581  -13.9069    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5562  -12.2539    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2716  -12.6630    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2724  -13.4898    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9877  -13.9008    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7027  -13.4860    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6980  -12.6561    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9821  -12.2488    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9777  -11.4239    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6900  -11.0076    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4020  -11.4197    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1138  -11.0041    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1099  -10.1782    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3882   -9.7697    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6794  -10.1877    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8216   -9.7610    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5538  -11.4289    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8381  -11.0185    0.0000 C   0  0  1  0  0  0           0  0  0
   13.1249  -11.4331    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4092  -11.0228    0.0000 N   0  0  3  0  0  0           0  0  0
   13.1273  -12.2581    0.0000 O   0  0  0  0  0  0           0  0  0
   18.8302  -11.4132    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5388  -10.1687    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5402  -10.9928    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2565  -11.4004    0.0000 N   0  0  0  0  0  0           0  0  0
   20.9692  -10.9831    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9611  -10.1539    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2442   -9.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6870  -11.3899    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8356  -10.1935    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4096  -10.1989    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6953   -9.7861    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6957   -8.9611    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6952  -11.4362    0.0000 C   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
  4 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 21 23  2  0     0  0
 10 11  1  0     0  0
 14 24  1  0     0  0
  2  3  1  0     0  0
 18 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 28 31  1  0     0  0
 14 15  2  0     0  0
 20 32  1  1     0  0
 22 33  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 22 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.69897000433602

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

          11280715492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -0.4829   -2.7070    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2307   -2.2888    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2223   -1.4582    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4959   -1.0539    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2006   -2.2989    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2049   -1.4699    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9946   -1.2179    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4785   -1.8910    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9876   -2.5591    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2550   -0.4359    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7043    0.1800    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9625    0.9630    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7714    1.1307    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3211    0.5097    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0598   -0.2706    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6070   -0.8882    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4153   -0.7230    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4134    1.5787    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8979    2.2253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3835    2.8703    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6849    3.6383    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1958    2.2877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250    3.2877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9487   -2.6954    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6597   -2.2770    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3751   -2.6867    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0856   -2.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.4430    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3563   -1.0367    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6487   -1.4567    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3797   -3.5117    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7898   -1.0237    0.0000 F   0  0  0  0  0  0           0  0  0
  7 10  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8  9  1  0     0  0
 18 19  3  0     0  0
  9  5  2  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  1  0     0  0
 10 11  2  0     0  0
 20 23  1  0     0  0
  1  2  2  0     0  0
  2 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
 14 15  2  0     0  0
 26 31  1  0     0  0
 15 10  1  0     0  0
 28 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.2839966563652

><pIC50 value against TTDS00249>
5.30102999566398

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -0.4208   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5333   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0208   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1000   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4125   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1417   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4583   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.2583    0.0000 Br  0  0  0  0  0  0           0  0  0
   -5.6208    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6250   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  7  1  0     0  0
  5  4  3  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 20  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17  7  2  0     0  0
 18 28  1  0     0  0
 19  8  2  0     0  0
 20  5  1  0     0  0
 21 16  1  0     0  0
 22 14  2  0     0  0
 23 21  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 27  2  0     0  0
 27 15  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 11  8  1  0     0  0
 22 19  1  0     0  0
 30 21  2  0     0  0
 18 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.69897000433602

><pIC50 value against TTDS00249>
7.27572413039921

$$$$

  CDK    6/4/10,11:42

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.7500  -16.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224  -16.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156  -17.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352  -18.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663  -18.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689  -17.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939  -17.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158  -18.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409  -18.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438  -17.5310    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3969  -16.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2218  -16.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6249  -16.1022    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6906  -17.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731  -16.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830  -18.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580  -18.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124  -18.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343  -19.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573  -19.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208  -17.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437  -17.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522  -16.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389  -16.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130  -16.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082  -16.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 22  2  0  0  0  0 
 21 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.04575749056067

><pIC50 value against TTDS00249>
6.45593195564972

$$$$

  SciTegic01161211242D

 39 44  0  0  0  0            999 V2000
    9.7127   -3.8580    0.0000 N   0  0
   10.4041   -3.4156    0.0000 C   0  0
   10.3641   -2.5915    0.0000 N   0  0
    9.6326   -2.2099    0.0000 C   0  0
    8.9816   -3.4847    0.0000 C   0  0
    8.9414   -2.6560    0.0000 C   0  0
    8.1409   -2.4381    0.0000 C   0  0
    7.6863   -3.1323    0.0000 C   0  0
    8.2059   -3.7789    0.0000 N   0  0
    9.5946   -1.3856    0.0000 N   0  0
   10.2893   -0.9406    0.0000 C   0  0
   11.0202   -1.3222    0.0000 C   0  0
   10.9391    0.3260    0.0000 C   0  0
   10.2478   -0.1206    0.0000 C   0  0
   11.6768   -0.0528    0.0000 C   0  0
   11.7141   -0.8761    0.0000 C   0  0
   12.5086   -1.0950    0.0000 C   0  0
   12.9624   -0.4070    0.0000 N   0  0
   12.4483    0.2370    0.0000 N   0  0
   12.6675    1.0325    0.0000 C   0  0
   13.4659    1.2404    0.0000 C   0  0
   14.0455    0.6494    0.0000 C   0  0
   14.8433    0.8567    0.0000 C   0  0
   15.0632    1.6528    0.0000 C   0  0
   14.4790    2.2416    0.0000 C   0  0
   13.6834    2.0312    0.0000 C   0  0
    6.8621   -3.1723    0.0000 N   0  0
    6.4848   -3.9059    0.0000 C   0  0
    5.6606   -3.9459    0.0000 O   0  0
    6.9314   -4.5996    0.0000 O   0  0
    7.8482   -1.6667    0.0000 C   0  0
    8.3699   -1.0276    0.0000 C   0  0
    5.2833   -4.6796    0.0000 C   0  0
    4.4591   -4.7196    0.0000 C   0  0
    4.0155   -4.0263    0.0000 C   0  0
    3.1949   -4.0641    0.0000 C   0  0
    2.8135   -4.7961    0.0000 N   0  0
    3.2591   -5.4917    0.0000 C   0  0
    4.0860   -5.4552    0.0000 C   0  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  3  4  2  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
 12 16  1  0
  8 27  1  0
  6  4  1  0
 27 28  1  0
 15 13  1  0
 28 29  1  0
  5  1  1  0
 28 30  2  0
 13 14  2  0
  7 31  1  0
 14 11  1  0
 31 32  1  0
 15 16  2  0
 29 33  1  0
  1  2  2  0
 33 34  1  0
 34 35  1  0
  2  3  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDR00538>
7.52287874528034

><pIC50 value against TTDS00249>
7.63827216398241

$$$$

  SciTegic01161211233D

 26 29  0  0  0  0            999 V2000
   11.3791   -1.4888    0.0000 C   0  0
   11.3779   -2.3168    0.0000 C   0  0
   12.0934   -2.7300    0.0000 C   0  0
   12.8104   -2.3164    0.0000 C   0  0
   12.8075   -1.4851    0.0000 C   0  0
   12.0916   -1.0756    0.0000 C   0  0
   13.5211   -1.0695    0.0000 C   0  0
   14.2804   -1.4019    0.0000 N   0  0
   13.6080   -0.2474    0.0000 S   0  0
   14.4150   -0.0726    0.0000 C   0  0
   14.8282   -0.7849    0.0000 C   0  0
   15.6470   -0.7833    0.0000 C   0  0
   16.0589   -0.0710    0.0000 C   0  0
   15.6458    0.6413    0.0000 C   0  0
   14.8208    0.6413    0.0000 C   0  0
   10.6624   -2.7291    0.0000 N   0  0
    9.9477   -2.3157    0.0000 C   0  0
    9.9488   -1.4901    0.0000 C   0  0
    9.2349   -1.0767    0.0000 C   0  0
    8.5185   -1.4891    0.0000 N   0  0
    8.5205   -2.3191    0.0000 C   0  0
    9.2350   -2.7286    0.0000 C   0  0
    7.8066   -2.7338    0.0000 C   0  0
    7.0904   -2.3230    0.0000 N   0  0
    7.8088   -3.5595    0.0000 O   0  0
    7.0881   -1.4973    0.0000 C   0  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
 10 11  2  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 21 23  1  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 23 25  2  0
  6  1  1  0
 24 26  1  0
M  END

><pIC50 value against TTDR00538>
5.69897000433602

><pIC50 value against TTDS00249>
5.95860731484178

$$$$

          11280715422D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
    0.0375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6083   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8833   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5208   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0833   -0.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3167   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    0.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3000    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0833   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3542   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7250   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3542   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17 29  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 25  1  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 14  2  0     0  0
 25 27  2  0     0  0
 26 15  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 12  1  0     0  0
 31 28  1  0     0  0
 32 17  1  0     0  0
 33 17  1  0     0  0
 34 30  1  0     0  0
 35 31  2  0     0  0
 36 31  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 39 34  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 38  1  0     0  0
 43 41  1  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 20 15  2  0     0  0
 42 37  1  0     0  0
 43 40  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.50863830616573

><pIC50 value against TTDS00249>
7.60205999132796

$$$$

  SciTegic01161211233D

 43 49  0  0  0  0            999 V2000
    4.8039  -24.7902    0.0000 N   0  0
    5.5203  -24.3769    0.0000 C   0  0
    5.5175  -23.5463    0.0000 N   0  0
    4.8021  -23.1372    0.0000 C   0  0
    4.0891  -24.3773    0.0000 C   0  0
    4.0903  -23.5484    0.0000 C   0  0
    3.3023  -23.2911    0.0000 S   0  0
    2.8141  -23.9610    0.0000 C   0  0
    3.3003  -24.6322    0.0000 C   0  0
    4.8003  -22.3122    0.0000 N   0  0
    1.9891  -23.9598    0.0000 C   0  0
    1.1625  -23.9542    0.0000 C   0  0
    0.3375  -23.9486    0.0000 C   0  0  2  0  0  0
   -0.1442  -23.2733    0.0000 C   0  0
   -0.9306  -23.5229    0.0000 C   0  0  2  0  0  0
   -0.9361  -24.3479    0.0000 C   0  0
   -0.1533  -24.6081    0.0000 N   0  0
   -1.6414  -23.1041    0.0000 O   0  0
   -1.6345  -22.2792    0.0000 C   0  0
   -2.3455  -21.8607    0.0000 N   0  0
   -0.9166  -21.8727    0.0000 O   0  0
   -2.3370  -21.0339    0.0000 C   0  0
   -3.0439  -20.6155    0.0000 C   0  0
   -3.7642  -21.0185    0.0000 O   0  0
   -3.7730  -21.8444    0.0000 C   0  0
   -3.0616  -22.2674    0.0000 C   0  0
    5.5138  -21.8981    0.0000 C   0  0
    6.2261  -22.3120    0.0000 C   0  0
    6.2174  -20.6620    0.0000 C   0  0
    5.5073  -21.0777    0.0000 C   0  0
    6.9378  -21.0728    0.0000 C   0  0
    6.9422  -21.8967    0.0000 C   0  0
    7.7272  -22.1472    0.0000 C   0  0
    8.2081  -21.4780    0.0000 C   0  0
    7.7198  -20.8147    0.0000 N   0  0
    7.9704  -20.0287    0.0000 C   0  0
    8.7764  -19.8527    0.0000 C   0  0
    9.3276  -20.4644    0.0000 C   0  0
   10.1329  -20.2890    0.0000 C   0  0
   10.3843  -19.5023    0.0000 C   0  0
    9.8241  -18.8908    0.0000 C   0  0
    9.0208  -19.0694    0.0000 C   0  0
    7.9863  -22.9305    0.0000 F   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 28 32  1  0
 13 14  1  0
 31 29  1  0
  2  3  1  0
 29 30  2  0
 30 27  1  0
 31 32  2  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 15 18  1  6
 38 39  1  0
  8  9  2  0
 39 40  2  0
 18 19  1  0
 40 41  1  0
  9  5  1  0
 41 42  2  0
 42 37  1  0
 20 19  1  0
 33 43  1  0
M  END

><pIC50 value against TTDR00538>
6.61978875828839

><pIC50 value against TTDS00249>
6.67778070526608

$$$$

          11280715522D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -4.2723   -2.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2734   -3.2065    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5586   -3.6194    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8422   -3.2060    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8450   -2.3755    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5604   -1.9664    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1270   -3.6174    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9882   -3.6184    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4132   -3.2038    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6981   -3.6152    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7015   -4.4386    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0128   -4.8499    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7276   -4.4362    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7236   -3.6069    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0088   -3.1994    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4166   -4.8500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4433   -4.8466    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4457   -5.6716    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7308   -6.0841    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7329   -6.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4491   -7.3196    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1592   -6.0777    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1641   -6.8982    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8711   -5.6609    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5833   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2958   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -5.2367    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7245   -4.8207    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7203   -3.9944    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9982   -3.5859    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2892   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4411   -5.2295    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1534   -4.8134    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -4.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5708   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7378   -4.1007    0.0000 O   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 10  1  0     0  0
 28 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
 11 16  1  0     0  0
 33 34  1  0     0  0
  2  8  1  0     0  0
 33 35  2  0     0  0
 13 17  1  0     0  0
 33 36  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.95860731484177

><pIC50 value against TTDS00249>
7.34678748622466

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -2.2474   -0.6233    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8164   -1.4504    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8195   -0.6193    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5377   -0.2105    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5357   -1.8638    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2484   -1.4540    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8580   -2.0048    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5227   -2.7556    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7053   -2.6683    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6830   -2.0038    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0947   -1.2888    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6779   -0.5767    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0887    0.1377    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9146    0.1392    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3279   -0.5798    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9145   -1.2914    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1529   -0.5818    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1071   -0.2033    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6094   -0.6123    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6108   -1.4359    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3265   -1.8448    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0400   -1.4287    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0331   -0.5995    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3169   -0.1943    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7442   -0.1810    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3092    0.6306    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0198    1.0498    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0121    1.8748    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7226    2.2939    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4409    1.8882    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4470    1.0623    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1644    0.6566    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8760    1.0758    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8655    1.9050    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1476    2.3069    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 15 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  2  2  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
 24 26  1  0     0  0
  1  6  2  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
 16 11  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.63827216398241

><pIC50 value against TTDS00249>
7.02227639471115

$$$$

  CDK    6/4/10,11:42

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.7681   -1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544   -2.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -2.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -2.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -2.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -2.7491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -1.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -0.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.48678239993206

><pIC50 value against TTDS00249>
5.23433144524099

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -0.5625   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2458   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5833   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2625   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9333   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2625   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000    0.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7667    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5792    0.3833    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5958   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2833   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250    2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2625   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17  7  2  0     0  0
 18 24  1  0     0  0
 19  9  1  0     0  0
 20 27  1  0     0  0
 21 20  1  0     0  0
 22 14  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 18  2  0     0  0
 26 14  2  0     0  0
 27 29  2  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 33  1  0     0  0
 31 25  1  0     0  0
 32 12  1  0     0  0
 33 23  1  0     0  0
 34 18  1  0     0  0
 35 25  1  0     0  0
 36 30  1  0     0  0
 37 30  1  0     0  0
 38 32  1  0     0  0
 39 38  1  0     0  0
 40 34  2  0     0  0
 41 40  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 20 15  2  0     0  0
 41 35  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.39685562737982

><pIC50 value against TTDS00249>
6.13548891894161

$$$$

  SciTegic01161211233D

 44 50  0  0  0  0            999 V2000
    4.9164  -20.7819    0.0000 N   0  0
    5.6328  -20.3685    0.0000 C   0  0
    5.6300  -19.5380    0.0000 N   0  0
    4.9146  -19.1289    0.0000 C   0  0
    4.2016  -20.3690    0.0000 C   0  0
    4.2028  -19.5401    0.0000 C   0  0
    3.4148  -19.2827    0.0000 S   0  0
    2.9266  -19.9526    0.0000 C   0  0
    3.4128  -20.6239    0.0000 C   0  0
    4.9128  -18.3039    0.0000 N   0  0
    2.1016  -19.9514    0.0000 C   0  0
    1.2750  -19.9458    0.0000 C   0  0
    0.4500  -19.9402    0.0000 C   0  0  2  0  0  0
   -0.0317  -19.2649    0.0000 C   0  0
   -0.8181  -19.5146    0.0000 C   0  0  2  0  0  0
   -0.8236  -20.3396    0.0000 C   0  0
   -0.0408  -20.5997    0.0000 N   0  0
   -1.5289  -19.0958    0.0000 O   0  0
   -1.5220  -18.2708    0.0000 C   0  0
   -2.2330  -17.8524    0.0000 N   0  0
   -0.8041  -17.8643    0.0000 O   0  0
   -2.2245  -17.0255    0.0000 C   0  0
   -2.9314  -16.6072    0.0000 C   0  0
   -3.6517  -17.0102    0.0000 O   0  0
   -3.6605  -17.8361    0.0000 C   0  0
   -2.9491  -18.2590    0.0000 C   0  0
    5.6263  -17.8898    0.0000 C   0  0
    6.3386  -18.3037    0.0000 C   0  0
    6.3299  -16.6537    0.0000 C   0  0
    5.6198  -17.0694    0.0000 C   0  0
    7.0503  -17.0644    0.0000 C   0  0
    7.0547  -17.8884    0.0000 C   0  0
    7.8397  -18.1389    0.0000 C   0  0
    8.3206  -17.4696    0.0000 N   0  0
    7.8323  -16.8063    0.0000 N   0  0
    8.2319  -16.0846    0.0000 C   0  0
    9.0568  -16.0698    0.0000 C   0  0
    9.4774  -16.7783    0.0000 C   0  0
   10.3015  -16.7639    0.0000 C   0  0
   10.7020  -16.0416    0.0000 C   0  0
   10.2723  -15.3323    0.0000 C   0  0
    9.4496  -15.3502    0.0000 C   0  0
   10.7264  -17.4711    0.0000 F   0  0
    7.8067  -15.3776    0.0000 C   0  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 28 32  1  0
 13 14  1  0
 31 29  1  0
  2  3  1  0
 29 30  2  0
 30 27  1  0
 31 32  2  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 15 18  1  6
 38 39  1  0
  8  9  2  0
 39 40  2  0
 18 19  1  0
 40 41  1  0
  9  5  1  0
 41 42  2  0
 42 37  1  0
 20 19  1  0
 39 43  1  0
  4  6  1  0
 36 44  1  0
M  END

><pIC50 value against TTDR00538>
6.92081875395237

><pIC50 value against TTDS00249>
6.88605664769316

$$$$

          11280715202D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.1167   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -9.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -9.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14 16  2  0     0  0
 15  8  1  0     0  0
 16 22  1  0     0  0
 17 21  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 18  1  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 12  7  1  0     0  0
  4 13  1  0     0  0
 14 17  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.64

><pIC50 value against TTDS00249>
6.63827216398241

$$$$

          11280715202D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.6417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5000   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 16  1  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 14  2  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
 24 18  1  0     0  0
 12  7  1  0     0  0
  4 13  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.09

><pIC50 value against TTDS00249>
6.08618614761628

$$$$

          11280715202D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.6417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7500   -1.9917    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.4792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 14  2  0     0  0
 22 20  2  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 12  7  1  0     0  0
  4 13  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.38

><pIC50 value against TTDS00249>
6.3767507096021

$$$$

  SciTegic10191216022D

 36 41  0  0  0  0            999 V2000
    6.0920  -18.9486    0.0000 C   0  0
    6.0920  -17.6147    0.0000 C   0  0
    5.6050  -18.2816    0.0000 C   0  0
    5.8359  -16.8290    0.0000 C   0  0
    6.8735  -17.8708    0.0000 C   0  0
    6.8735  -18.6925    0.0000 N   0  0
    7.5907  -19.1076    0.0000 N   0  0
    8.3037  -18.6925    0.0000 C   0  0
    8.3037  -17.8708    0.0000 N   0  0
    7.5907  -17.4558    0.0000 C   0  0
    7.5907  -16.6340    0.0000 N   0  0
    8.3037  -16.2190    0.0000 C   0  0
    9.0168  -16.6340    0.0000 C   0  0
    9.0168  -14.9822    0.0000 C   0  0
    8.3037  -15.3972    0.0000 C   0  0
    9.7298  -15.3972    0.0000 C   0  0
    9.7298  -16.2190    0.0000 C   0  0
   10.5156  -16.4751    0.0000 C   0  0
   10.9984  -15.8081    0.0000 N   0  0
   10.5156  -15.1411    0.0000 N   0  0
   10.7675  -14.3554    0.0000 C   0  0
   11.5822  -14.2270    0.0000 C   0  0
   12.1043  -14.8668    0.0000 C   0  0
   12.9190  -14.7384    0.0000 C   0  0
   13.2117  -13.9703    0.0000 C   0  0
   12.6937  -13.3306    0.0000 C   0  0
   11.8790  -13.4589    0.0000 C   0  0
   13.4370  -15.3781    0.0000 F   0  0
    5.0289  -16.6573    0.0000 N   0  0
    4.5238  -17.3113    0.0000 C   0  0
    3.6969  -17.3253    0.0000 C   0  0
    4.8302  -15.8591    0.0000 C   0  0
    3.1701  -16.6920    0.0000 C   0  0
    4.0796  -15.5133    0.0000 C   0  0
    3.3426  -15.8863    0.0000 N   0  0
    3.3544  -18.0723    0.0000 C   0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 17  1  0
 16 14  1  0
 14 15  2  0
 15 12  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
  4 29  1  0
 29 30  1  0
  1  6  1  0
 30 31  1  0
  5  2  2  0
 29 32  1  0
  2  3  1  0
 31 33  1  0
  3  1  2  0
 32 34  1  0
  2  4  1  0
 33 35  1  0
 34 35  1  0
  5  6  1  0
 31 36  1  0
M  END

><pIC50 value against TTDR00538>
6.88605664769316

><pIC50 value against TTDS00249>
7.13076828026902

$$$$

          11280715542D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    0.1261  -10.1691    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2527   -9.4420    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0782   -9.4070    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4532   -8.6806    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2785   -8.6456    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.3161   -9.4681    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2439   -7.8164    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1059   -8.6061    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9758  -10.8613    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9746  -11.6886    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6889  -12.1015    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6873  -10.4486    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4021  -10.8580    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4027  -11.6845    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1177  -12.0954    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8324  -11.6810    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8278  -10.8514    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1123  -10.4441    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1082   -9.6192    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8206   -9.2031    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5343   -9.6120    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2462   -9.1965    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2425   -8.3706    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5209   -7.9619    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8119   -8.3797    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -7.9535    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6714   -8.3615    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3831   -7.9443    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0980   -8.3549    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8093   -7.9386    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8046   -7.1126    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0824   -6.7049    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3740   -7.1237    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2611  -10.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1743   -9.6289    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3673   -9.4576    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9550  -10.1723    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5074  -10.7850    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5262   -8.3468    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
 10 11  2  0     0  0
 20 21  2  0     0  0
 11 14  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 13 12  1  0     0  0
 23 24  1  0     0  0
 12  9  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  1  2  1  0     0  0
 23 26  1  0     0  0
  5  7  2  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  3  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  5  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 17  2  0     0  0
  9 34  1  0     0  0
 34 35  2  0     0  0
  4  5  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  9 10  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 37  1  1  0     0  0
 18 19  1  0     0  0
 30 39  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.61978875828839

><pIC50 value against TTDS00249>
7.50863830616573

$$$$

          11280715502D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   12.0694  -29.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0682  -29.9523    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7831  -30.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7813  -28.7122    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4966  -29.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4974  -29.9482    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2127  -30.3591    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9277  -29.9444    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9230  -29.1144    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2071  -28.7072    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2027  -27.8822    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9150  -27.4659    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6306  -27.8801    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3424  -27.4645    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3385  -26.6386    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6168  -26.2301    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9080  -26.6481    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3548  -28.7126    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6405  -29.1253    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9259  -28.7130    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6407  -29.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2083  -28.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6095  -25.4051    0.0000 Br  0  0  0  0  0  0           0  0  0
   17.0502  -26.2214    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4933  -27.8885    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4922  -27.0635    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7771  -26.6520    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7812  -25.8240    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0702  -25.4126    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3539  -25.8226    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3530  -26.6485    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0685  -27.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6404  -25.4083    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  2  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  1  2  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.95860731484177

><pIC50 value against TTDS00249>
9.30102999566398

$$$$

  SciTegic01161211252D

 32 34  0  0  0  0            999 V2000
   13.5331   -1.7110    0.0000 N   0  0
   14.2495   -1.2977    0.0000 C   0  0
   14.2466   -0.4672    0.0000 N   0  0
   13.5313   -0.0580    0.0000 C   0  0
   12.8182   -1.2982    0.0000 C   0  0
   12.8206   -0.4726    0.0000 C   0  0
   12.1079   -0.0596    0.0000 C   0  0
   11.3924   -0.4711    0.0000 C   0  0
   11.3941   -1.2998    0.0000 C   0  0
   12.1074   -1.7090    0.0000 C   0  0
   10.6806   -1.7140    0.0000 O   0  0
    9.9652   -1.3032    0.0000 C   0  0
   10.6779   -0.0587    0.0000 O   0  0
    9.9635   -0.4713    0.0000 C   0  0
    9.2489   -0.0589    0.0000 C   0  0
    8.5345   -0.4716    0.0000 C   0  0
    7.8200   -0.0592    0.0000 C   0  0
    7.1056   -0.4718    0.0000 C   0  0
    6.3910   -0.0594    0.0000 C   0  0
    5.6766   -0.4721    0.0000 C   0  0
    5.6768   -1.2971    0.0000 O   0  0
    4.9621   -0.0597    0.0000 N   0  0
    4.2477   -0.4723    0.0000 O   0  0
   13.5277    0.7670    0.0000 N   0  0
   14.2404    1.1825    0.0000 C   0  0
   14.9561    0.7716    0.0000 C   0  0
   15.6683    1.1865    0.0000 C   0  0
   15.6652    2.0124    0.0000 C   0  0
   14.9440    2.4216    0.0000 C   0  0
   14.2347    2.0044    0.0000 C   0  0
   16.3844    0.7767    0.0000 C   0  0
   17.0958    0.3667    0.0000 C   0  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  4  6  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  2  0
 20 22  1  0
  1  2  2  0
 22 23  1  0
  9 11  1  0
  4 24  1  0
  5  1  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
  8 13  1  0
 27 28  2  0
  2  3  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
 30 25  1  0
  6  7  2  0
 27 31  1  0
 14 15  1  0
 31 32  3  0
M  END

><pIC50 value against TTDR00538>
8.61978875828839

><pIC50 value against TTDS00249>
7.80410034759077

$$$$

          11280715422D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
    0.0375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6083   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8833   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5208   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0833   -0.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3167   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3542   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    0.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3000    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0833   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7250   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3542   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17 30  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 26  1  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 14  2  0     0  0
 25 36  1  0     0  0
 26 28  2  0     0  0
 27 15  1  0     0  0
 28 19  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 12  1  0     0  0
 32 29  1  0     0  0
 33 17  1  0     0  0
 34 17  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
 37 31  1  0     0  0
 38 32  2  0     0  0
 39 32  1  0     0  0
 40 37  1  0     0  0
 41 38  1  0     0  0
 42 39  2  0     0  0
 43 42  1  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 20 15  2  0     0  0
 25 35  1  0     0  0
 43 41  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.69897000433602

><pIC50 value against TTDS00249>
7.22914798835786

$$$$

  SciTegic01161211253D

 33 35  0  0  0  0            999 V2000
   16.0902  -13.9458    0.0000 C   0  0
   16.0891  -14.7732    0.0000 C   0  0
   16.8039  -15.1860    0.0000 C   0  0
   16.8021  -13.5330    0.0000 C   0  0
   17.5175  -13.9422    0.0000 C   0  0
   17.5182  -14.7690    0.0000 C   0  0
   18.2335  -15.1800    0.0000 N   0  0
   18.9486  -14.7652    0.0000 C   0  0
   18.9438  -13.9352    0.0000 N   0  0
   18.2279  -13.5280    0.0000 C   0  0
   15.3757  -13.5335    0.0000 O   0  0
   18.2235  -12.7030    0.0000 N   0  0
   18.9358  -12.2867    0.0000 C   0  0  1  0  0  0
   14.6613  -13.9461    0.0000 C   0  0
   13.9467  -13.5338    0.0000 C   0  0
   13.2324  -13.9465    0.0000 C   0  0
   12.5178  -13.5341    0.0000 C   0  0
   11.8034  -13.9468    0.0000 C   0  0
   11.0888  -13.5345    0.0000 C   0  0
   10.3745  -13.9472    0.0000 C   0  0
    9.6599  -13.5348    0.0000 N   0  0
   10.3747  -14.7722    0.0000 O   0  0
    8.9455  -13.9475    0.0000 O   0  0
   19.6525  -12.6954    0.0000 C   0  0
   19.6516  -13.5178    0.0000 C   0  0
   20.3674  -13.9264    0.0000 C   0  0
   21.0807  -13.5101    0.0000 C   0  0
   21.0736  -12.6808    0.0000 C   0  0
   20.3572  -12.2759    0.0000 C   0  0
   15.3743  -15.1851    0.0000 O   0  0
   14.6601  -14.7720    0.0000 C   0  0
   18.9314  -11.4617    0.0000 C   0  0
   21.7978  -13.9178    0.0000 Cl  0  0
 15 16  1  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 20 22  2  0
 21 23  1  0
  1 11  1  0
 13 24  1  0
  2  3  1  0
 24 25  2  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 29 24  1  0
 11 14  1  0
  2 30  1  0
  6  7  1  0
 30 31  1  0
 14 15  1  0
 13 32  1  1
  1  2  2  0
 27 33  1  0
M  END

><pIC50 value against TTDR00538>
6.21183162885883

><pIC50 value against TTDS00249>
6.25422278211024

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -3.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0625   -1.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6500   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3625   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4792   -0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0500   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -2.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -2.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  7  8  1  0     0  0
  8 12  2  0     0  0
  9  3  1  0     0  0
 10 11  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 19  1  0     0  0
 14  2  1  0     0  0
 15 17  2  0     0  0
 16 13  1  0     0  0
 17 25  1  0     0  0
 18 29  2  0     0  0
 19 27  2  0     0  0
 20  9  1  0     0  0
 21 20  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27 12  1  0     0  0
 28  3  1  0     0  0
 29 17  1  0     0  0
 30  6  1  0     0  0
 31 34  1  0     0  0
 32 15  1  0     0  0
 33 18  1  0     0  0
 34 14  2  0     0  0
 14 10  1  0     0  0
 28 31  2  0     0  0
  7 13  2  0     0  0
 24  6  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.16115090926274

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

  SciTegic01161211242D

 36 37  0  0  0  0            999 V2000
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 N   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
   -3.9091    1.5019    0.0000 N   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9067    3.0027    0.0000 C   0  0
    3.9072    5.9922    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.6056    5.2467    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.6003    3.7467    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
   -5.2049    3.7560    0.0000 C   0  0
   -2.8664    3.6008    0.0000 O   0  0
   -9.0986   -7.5105    0.0000 O   0  0
    5.1985    3.7377    0.0000 C   0  0
   -5.2030    4.9560    0.0000 C   0  0
    3.9114    7.1922    0.0000 Cl  0  0
    3.8969    2.9922    0.0000 C   0  0
    6.2450    5.8341    0.0000 F   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   11.5059   -0.3837    0.0000 Cl  0  0
    9.0059   -0.3837    0.0000 Cl  0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -6.5005   -7.5101    0.0000 C   0  0
   -7.7999   -5.2603    0.0000 C   0  0
   -7.7994   -8.2603    0.0000 C   0  0
   -9.0988   -6.0105    0.0000 C   0  0
   -3.9067   -3.0027    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  2  0
  2  6  1  0
  4  7  1  0
  2  8  1  0
  5  9  1  0
  5 10  1  0
  7 10  2  0
  9 11  1  0
  4 13  2  0
 12 14  1  0
  6 16  2  0
 13 16  1  0
  8 17  1  0
 14 17  2  0
 12 18  2  0
 11 19  1  0
 11 20  2  0
 18 22  1  0
 19 23  2  0
 12 24  1  0
 17 25  1  0
 22 25  2  0
 18 26  1  0
 10 27  1  0
 15 30  1  0
 30 31  1  0
 15 32  1  0
 15 33  1  0
 21 34  1  0
 32 34  1  0
 21 35  1  0
 33 35  1  0
 27 36  1  0
 31 36  1  0
M  END

><pIC50 value against TTDR00538>
8.82390874094432

><pIC50 value against TTDS00249>
8.13076828026902

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   -0.0583    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    1.8583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5750    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    5.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917    4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042    2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5750    1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4667    4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    2.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2708    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    3.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9125    0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042    4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8 17  2  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11 20  2  0     0  0
 12 19  2  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17 11  1  0     0  0
 18  7  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 15  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 21  2  0     0  0
 25  5  1  0     0  0
 26 18  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 26  2  0     0  0
 31 28  2  0     0  0
 32 28  1  0     0  0
 33 25  1  0     0  0
 34 29  2  0     0  0
 35 31  1  0     0  0
 36 32  2  0     0  0
 37 30  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
  4  6  2  0     0  0
 10 16  2  0     0  0
 12 11  1  0     0  0
  8  7  1  0     0  0
 35 39  2  0     0  0
 34 38  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.67778070526608

><pIC50 value against TTDS00249>
6.76955107862173

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.9167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -3.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8 16  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11 19  2  0     0  0
 12 18  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22  4  1  0     0  0
 23 20  2  0     0  0
 24 13  1  0     0  0
 25 17  1  0     0  0
 26 25  2  0     0  0
 27 25  1  0     0  0
 28 22  1  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
  2  6  2  0     0  0
 10 15  2  0     0  0
 11 12  1  0     0  0
  8  7  1  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.69897000433602

><pIC50 value against TTDS00249>
7.39794000867204

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
    3.0694   -6.2166    0.0000 C   0  0
    3.0682   -7.0440    0.0000 C   0  0
    3.7831   -7.4569    0.0000 C   0  0
    4.4995   -7.0435    0.0000 C   0  0
    4.4966   -6.2130    0.0000 C   0  0
    3.7813   -5.8039    0.0000 C   0  0
    5.2111   -7.4575    0.0000 C   0  0
    5.1833   -8.2824    0.0000 N   0  0
    5.9591   -8.5632    0.0000 N   0  0
    6.4658   -7.9121    0.0000 C   0  0
    6.0032   -7.2291    0.0000 C   0  0
    7.2894   -7.9378    0.0000 C   0  0
    7.6774   -8.6671    0.0000 C   0  0
    8.5012   -8.6946    0.0000 C   0  0
    8.9379   -7.9937    0.0000 C   0  0
    8.5448   -7.2634    0.0000 C   0  0
    7.7223   -7.2395    0.0000 C   0  0
    6.1831   -9.3573    0.0000 C   0  0
    5.6764  -10.0083    0.0000 N   0  0
    6.1390  -10.6915    0.0000 C   0  0
    6.9317  -10.4626    0.0000 C   0  0
    6.9589   -9.6381    0.0000 S   0  0
    5.8582  -11.4672    0.0000 O   0  0
    2.3548   -5.8043    0.0000 Cl  0  0
    9.7625   -8.0198    0.0000 C   0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.17587416608345

><pIC50 value against TTDS00249>
5.08990945440593

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
   -0.2833   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9583   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2958   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9583   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6458   -0.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0542   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2958   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9583   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.5833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -6.4000   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6458   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4000   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17 30  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 25  1  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 14  2  0     0  0
 25 28  2  0     0  0
 26 15  1  0     0  0
 27 33  1  0     0  0
 28 19  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 12  1  0     0  0
 32 17  1  0     0  0
 33 17  1  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 34  2  0     0  0
 37 34  1  0     0  0
 38 35  1  0     0  0
 39 37  2  0     0  0
 40 36  1  0     0  0
 41 39  1  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 20 15  2  0     0  0
 27 32  1  0     0  0
 41 40  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.58502665202918

><pIC50 value against TTDS00249>
7.39794000867204

$$$$

  SciTegic06011109532D

 25 27  0  0  0  0            999 V2000
    6.2238  -20.0096    0.0000 C   0  0
    6.2246  -20.8370    0.0000 C   0  0
    6.9409  -21.2462    0.0000 N   0  0
    7.6570  -20.8332    0.0000 C   0  0
    7.6523  -20.0027    0.0000 N   0  0
    6.9353  -19.5931    0.0000 C   0  0
    6.9310  -18.7676    0.0000 N   0  0
    7.6444  -18.3531    0.0000 C   0  0
    8.3575  -18.7634    0.0000 C   0  0
    9.0703  -18.3496    0.0000 C   0  0
    9.0664  -17.5232    0.0000 C   0  0
    8.3437  -17.1122    0.0000 C   0  0
    7.6338  -17.5325    0.0000 C   0  0
    9.7878  -18.7568    0.0000 Cl  0  0
    9.7792  -17.1036    0.0000 O   0  0
   10.4974  -17.5137    0.0000 C   0  0
   11.2061  -17.0941    0.0000 C   0  0
   11.9223  -17.5068    0.0000 C   0  0
   12.6346  -17.0879    0.0000 C   0  0
   12.6297  -16.2615    0.0000 C   0  0
   11.9064  -15.8557    0.0000 C   0  0
   11.1971  -16.2728    0.0000 C   0  0
   13.3527  -17.4985    0.0000 F   0  0
    5.5144  -21.2497    0.0000 C   0  0
    5.5110  -19.6013    0.0000 C   0  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
 10 14  1  0
  6  7  1  0
 11 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
M  END

><pIC50 value against TTDR00538>
7.76955107862173

><pIC50 value against TTDS00249>
6.85387196432176

$$$$

          11280715502D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    9.8986  -12.7666    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8974  -13.5940    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6122  -14.0069    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6104  -12.3539    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3258  -12.7630    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3266  -13.5898    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0419  -14.0008    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7569  -13.5860    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7521  -12.7561    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0362  -12.3488    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0319  -11.5239    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7441  -11.1076    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4598  -11.5218    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1716  -11.1062    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1676  -10.2803    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4460   -9.8718    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7371  -10.2897    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1840  -12.3543    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4696  -12.7670    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7551  -12.3546    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4698  -13.5920    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0375  -11.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4387   -9.0468    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.8794   -9.8631    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3225  -11.5301    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3213  -10.7051    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6063  -10.2936    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6052   -9.4686    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8901   -9.0571    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8890   -8.2321    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0352  -10.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7503  -10.7032    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4642  -10.2897    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792  -10.7012    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  2  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 26 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
  1  2  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.76955107862173

><pIC50 value against TTDS00249>
7.17392519729917

$$$$

  SciTegic          2D

 39 44  0  0  0  0            999 V2000
   -5.1229   -0.2531    0.0000 C   0  0
   -4.3692   -0.5887    0.0000 N   0  0
   -3.7018   -0.1038    0.0000 C   0  0
   -2.9481   -0.4393    0.0000 C   0  0
   -2.8619   -1.2598    0.0000 N   0  0
   -2.1082   -1.5954    0.0000 C   0  0
   -1.4407   -1.1104    0.0000 C   0  0
   -1.4407   -0.2854    0.0000 C   0  0
   -0.6561   -0.0305    0.0000 C   0  0
   -0.1712   -0.6979    0.0000 C   0  0
   -0.6561   -1.3654    0.0000 O   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 C   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 N   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 N   0  0
    2.6378   -1.5229    0.0000 C   0  0
    2.6378   -2.3479    0.0000 N   0  0
    1.9233   -2.7604    0.0000 C   0  0
    1.9233   -3.5854    0.0000 C   0  0
    1.2089   -3.9979    0.0000 C   0  0
    0.4944   -3.5854    0.0000 C   0  0
   -0.2201   -3.9979    0.0000 O   0  0
   -0.2201   -4.8229    0.0000 C   0  0
   -0.9345   -5.2354    0.0000 C   0  0
   -0.9345   -6.0604    0.0000 C   0  0
   -1.6490   -6.4729    0.0000 C   0  0
   -2.3635   -6.0604    0.0000 C   0  0
   -2.3635   -5.2354    0.0000 C   0  0
   -3.0780   -4.8229    0.0000 F   0  0
   -1.6490   -4.8229    0.0000 C   0  0
    0.4944   -2.7604    0.0000 C   0  0
   -0.2201   -2.3479    0.0000 Cl  0  0
    1.2089   -2.3479    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 S   0  0
   -3.5293   -1.7447    0.0000 C   0  0
   -4.2830   -1.4092    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  7 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 26 32  1  0
 23 33  1  0
 33 34  1  0
 33 35  2  0
 20 35  1  0
 18 36  2  0
 14 36  1  0
 36 37  1  0
 12 37  1  0
  5 38  1  0
 38 39  1  0
  2 39  1  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00249>
6.60205999132796

$$$$

          11280715132D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    1.2875   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8333   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7875   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8125   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.8667    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.8750   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958   -1.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3125    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9125   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  5  3  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16  6  2  0     0  0
 17  8  2  0     0  0
 18 15  1  0     0  0
 19 13  2  0     0  0
 20 18  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 10  8  1  0     0  0
 17 19  1  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00249>
7.48148606012211

$$$$

          11280715522D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.3389  -10.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3401  -10.9857    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3747  -11.3985    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3729   -9.7455    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0883  -10.1547    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0871  -10.9877    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8040  -11.4030    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5267  -10.9898    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5279  -10.1567    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8064   -9.7369    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8064   -8.9119    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5209   -8.4994    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2318   -8.9132    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9458   -8.5014    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9463   -7.6755    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2268   -7.2631    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5158   -7.6773    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0535   -9.7460    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6600   -8.9143    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7679  -10.1586    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4824   -9.7463    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7677  -10.9836    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1968  -10.1590    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9114   -9.7467    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6258  -10.1593    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  2  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  1  2  1  0     0  0
 14 15  2  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
  4  1  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  2  0     0  0
  1 18  1  0     0  0
  6  7  2  0     0  0
 14 19  1  0     0  0
  7  8  1  0     0  0
 18 20  1  0     0  0
  8  9  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 20 22  2  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.17005330405836

><pIC50 value against TTDS00249>
5.67778070526608

$$$$

  SciTegic05231210502D

 42 46  0  0  0  0            999 V2000
    3.5109   -2.0746    0.0000 C   0  0
    2.7572   -1.7390    0.0000 S   0  0
    2.0036   -1.4035    0.0000 O   0  0
    2.4217   -2.4927    0.0000 O   0  0
    3.0928   -0.9853    0.0000 C   0  0
    3.9133   -0.8991    0.0000 C   0  0
    4.2488   -0.1454    0.0000 N   0  0
    5.0693   -0.0592    0.0000 C   0  0
    5.4049    0.6945    0.0000 C   0  0
    4.9924    1.4090    0.0000 C   0  0
    5.5444    2.0221    0.0000 C   0  0
    6.2981    1.6865    0.0000 C   0  0
    6.2119    0.8660    0.0000 O   0  0
    7.0126    2.0990    0.0000 C   0  0
    7.0126    2.9240    0.0000 C   0  0
    7.7270    3.3365    0.0000 C   0  0
    8.4415    2.9240    0.0000 C   0  0
    9.1560    3.3365    0.0000 N   0  0
    9.8704    2.9240    0.0000 C   0  0
    9.8704    2.0990    0.0000 N   0  0
    9.1560    1.6865    0.0000 C   0  0
    9.1560    0.8615    0.0000 N   0  0
    8.4415    0.4490    0.0000 C   0  0
    8.4415   -0.3760    0.0000 C   0  0
    7.7270   -0.7885    0.0000 C   0  0
    7.0126   -0.3760    0.0000 C   0  0
    6.2981   -0.7885    0.0000 O   0  0
    6.2981   -1.6135    0.0000 C   0  0
    7.0126   -2.0260    0.0000 C   0  0
    7.0126   -2.8510    0.0000 C   0  0
    7.7270   -3.2635    0.0000 C   0  0
    8.4415   -2.8510    0.0000 C   0  0
    8.4415   -2.0260    0.0000 C   0  0
    7.7270   -1.6135    0.0000 C   0  0
    9.1560   -1.6135    0.0000 C   0  0
    9.8704   -1.2010    0.0000 F   0  0
    8.7435   -0.8990    0.0000 F   0  0
    9.5685   -2.3280    0.0000 F   0  0
    7.0126    0.4490    0.0000 C   0  0
    7.7270    0.8615    0.0000 C   0  0
    8.4415    2.0990    0.0000 C   0  0
    7.7270    1.6865    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 26 39  1  0
 39 40  2  0
 23 40  1  0
 21 41  1  0
 17 41  1  0
 41 42  2  0
 14 42  1  0
M  END

><pIC50 value against TTDR00538>
7.04095860767891

><pIC50 value against TTDS00249>
6.44369749923271

$$$$

          08180812482D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    0.0959  -25.9429    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8154  -25.5294    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8122  -24.6983    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0940  -24.2895    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6171  -25.5300    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6157  -24.7007    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4036  -24.4425    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8925  -25.1132    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4062  -25.7849    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8001  -23.7188    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6250  -23.7003    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0214  -22.9768    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8462  -22.9583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0908  -23.4644    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8037  -23.0490    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5175  -23.4623    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2301  -23.0476    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2272  -22.2217    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5061  -21.8121    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7966  -22.2290    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9396  -21.8054    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6564  -22.2142    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3687  -21.7980    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0833  -22.2091    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7953  -21.7936    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7915  -20.9676    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0697  -20.5591    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3608  -20.9769    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000  -20.9870    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.2039  -22.1861    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9907  -22.0075    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2288  -23.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0390  -23.8419    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6851  -23.2758    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6465  -22.4858    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 18 21  1  0     0  0
  7 10  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  5  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 19 29  1  0     0  0
  4 14  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 13 30  1  0     0  0
 30 31  1  0     0  0
 13 32  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00249>
9

$$$$

          11280714512D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -0.0708   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0708   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -4.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3625   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3625   -5.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7625    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3583   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.4083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0542    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    2.0625    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5000   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2208   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0833   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12 16  1  0     0  0
 13 32  1  0     0  0
 14  6  1  0     0  0
 15 25  1  0     0  0
 16 18  2  0     0  0
 17 14  2  0     0  0
 18  9  1  0     0  0
 19 22  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22 29  2  0     0  0
 23 20  2  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 12  1  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 10  1  0     0  0
 32 33  1  0     0  0
 33 35  1  0     0  0
 34 15  1  0     0  0
 35 31  1  0     0  0
  6  8  2  0     0  0
 17  7  1  0     0  0
 12 19  2  0     0  0
 24 15  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.18045606445813

><pIC50 value against TTDS00249>
6.73992861201492

$$$$

  CDK    9/16/09,9:49

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0400  -13.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802  -14.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815  -13.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289  -13.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354  -14.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467  -14.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640  -14.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344  -15.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133  -15.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704  -14.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196  -13.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611  -13.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096  -12.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168  -12.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750  -12.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236  -13.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821  -12.6789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972  -13.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119  -13.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063  -14.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201  -14.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368  -14.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352  -13.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208  -13.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494  -12.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183  -12.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322  -11.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296  -10.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435  -10.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132  -10.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

          11280715422D 1   1.00000     0.00000     0

 45 49  0     0  0            999 V2000
    0.2542   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -0.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2542   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3833   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.6083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6583   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2958   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5750   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    1.9583    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4958   -0.1375    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.8583   -1.2417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2958   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    0.6208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5250    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1292   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5000   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4958    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 28  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14 12  3  0     0  0
 15 11  1  0     0  0
 16 17  1  0     0  0
 17 19  2  0     0  0
 18  8  2  0     0  0
 19 10  1  0     0  0
 20 27  1  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26 15  2  0     0  0
 27 30  2  0     0  0
 28 21  1  0     0  0
 29 16  1  0     0  0
 30 19  1  0     0  0
 31 23  1  0     0  0
 32 13  1  0     0  0
 33 31  1  0     0  0
 34 35  1  0     0  0
 35 25  1  0     0  0
 36 24  1  0     0  0
 37 25  1  0     0  0
 38 24  1  0     0  0
 39 32  1  0     0  0
 40 33  2  0     0  0
 41 33  1  0     0  0
 42 39  1  0     0  0
 43 40  1  0     0  0
 44 41  2  0     0  0
 45 44  1  0     0  0
 13  9  1  0     0  0
 18  5  1  0     0  0
 20 16  2  0     0  0
 34 36  1  0     0  0
 45 43  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.60730304674033

><pIC50 value against TTDS00249>
6.38510278396687

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
    9.5126  -18.8968    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4502  -17.5609    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9962  -18.2515    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2474  -17.7795    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2845  -18.6061    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0178  -18.9855    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7145  -18.5394    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6732  -17.7097    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9395  -17.3341    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1589  -16.7891    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8988  -16.5101    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3449  -16.6554    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8221  -17.2936    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0080  -17.1599    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7198  -16.3906    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9096  -16.2556    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3833  -16.8914    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6730  -17.6648    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4891  -17.8025    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5920  -16.0628    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3229  -16.4420    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2366  -14.7943    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5468  -15.2430    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9755  -15.1706    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0198  -15.9916    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8143  -16.2031    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2610  -15.5128    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7426  -14.8748    0.0000 N   0  0  3  0  0  0           0  0  0
   13.9548  -14.0777    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7514  -13.8628    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3312  -14.4476    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1271  -14.2334    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3400  -13.4354    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7509  -12.8518    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9571  -13.0692    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 14 19  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  9  4  1  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
 21 25  1  0     0  0
  2 10  1  0     0  0
 24 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
 24 25  2  0     0  0
  9 11  1  0     0  0
  4  2  2  0     0  0
 10 12  1  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 14 13  1  6     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
  3  1  2  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
  1  5  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.09151498112135

><pIC50 value against TTDS00249>
6.38721614328026

$$$$

          02060813472D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   12.8037  -15.6169    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8037  -14.2829    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3167  -14.9499    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5476  -13.4971    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5853  -14.5390    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5853  -15.3608    0.0000 N   0  0  3  0  0  0           0  0  0
   14.3026  -15.7759    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0156  -15.3608    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0156  -14.5390    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3026  -14.1239    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3026  -13.3021    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0156  -12.8871    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7288  -13.3021    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7288  -11.6502    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0156  -12.0653    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4418  -12.0653    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4418  -12.8871    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2277  -13.1432    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7105  -12.4762    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2277  -11.8092    0.0000 N   0  0  3  0  0  0           0  0  0
   17.4796  -11.0234    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2943  -10.8951    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8165  -11.5348    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6312  -11.4064    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9239  -10.6383    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4059   -9.9984    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5912  -10.1268    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1492  -12.0462    0.0000 F   0  0  0  0  0  0           0  0  0
   11.7406  -13.3254    0.0000 N   0  0  3  0  0  0           0  0  0
   11.4867  -12.5418    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6836  -12.3689    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1279  -12.9794    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3812  -13.7657    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1900  -13.9415    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3248  -12.8053    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0739  -12.0227    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7724  -13.4139    0.0000 N   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
  5  2  2  0     0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  2  4  1  0     0  0
 32 35  1  0     0  0
  5  6  1  0     0  0
 35 36  2  0     0  0
  6  7  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.85387196432176

><pIC50 value against TTDS00249>
6.50863830616573

$$$$

          11280715422D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.1000   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2458   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7625    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3250    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    4.2750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9625   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    0.3625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3250    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -0.9000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2458   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1208   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500    4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 25  1  0     0  0
 15 10  1  0     0  0
 16 17  1  0     0  0
 17 20  2  0     0  0
 18  7  2  0     0  0
 19 14  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 21  2  0     0  0
 23 35  2  0     0  0
 24 15  2  0     0  0
 25 28  2  0     0  0
 26 19  1  0     0  0
 27 16  1  0     0  0
 28 20  1  0     0  0
 29 33  1  0     0  0
 30 12  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33 22  1  0     0  0
 34 31  2  0     0  0
 35 32  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 30  1  0     0  0
 39 38  1  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 14 16  2  0     0  0
 23 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.18708664335714

><pIC50 value against TTDS00249>
5.09151498112135

$$$$

  SciTegic01161211233D

 40 45  0  0  0  0            999 V2000
   11.9956  -23.9611    0.0000 N   0  0
   12.7120  -23.5477    0.0000 C   0  0
   12.7091  -22.7172    0.0000 N   0  0
   11.9938  -22.3081    0.0000 C   0  0
   11.2807  -23.5482    0.0000 C   0  0
   11.2820  -22.7193    0.0000 C   0  0
   10.4940  -22.4619    0.0000 S   0  0
   10.0057  -23.1318    0.0000 C   0  0
   10.4920  -23.8031    0.0000 C   0  0
   11.9919  -21.4831    0.0000 N   0  0
    9.1807  -23.1306    0.0000 C   0  0
    8.3542  -23.1250    0.0000 C   0  0
    7.5292  -23.1194    0.0000 C   0  0  2  0  0  0
    7.0474  -22.4441    0.0000 C   0  0
    6.2611  -22.6938    0.0000 C   0  0  2  0  0  0
    6.2555  -23.5188    0.0000 C   0  0
    7.0384  -23.7789    0.0000 N   0  0
    5.5503  -22.2750    0.0000 O   0  0
    5.5572  -21.4500    0.0000 C   0  0
    4.8462  -21.0316    0.0000 N   0  0
    6.2751  -21.0435    0.0000 O   0  0
    4.8547  -20.2047    0.0000 C   0  0
    4.1478  -19.7864    0.0000 C   0  0
    3.4275  -20.1894    0.0000 O   0  0
    3.4186  -21.0153    0.0000 C   0  0
    4.1300  -21.4382    0.0000 C   0  0
   12.7054  -21.0689    0.0000 C   0  0
   12.7035  -20.2439    0.0000 C   0  0
   13.4129  -19.8328    0.0000 C   0  0
   13.4076  -19.0086    0.0000 C   0  0
   12.6897  -18.6002    0.0000 C   0  0
   11.9758  -19.0220    0.0000 C   0  0
   11.9846  -19.8448    0.0000 C   0  0
   14.1187  -18.5919    0.0000 O   0  0
   14.8352  -18.9994    0.0000 C   0  0
   14.8358  -19.8212    0.0000 C   0  0
   15.5514  -20.2287    0.0000 C   0  0
   16.2636  -19.8119    0.0000 C   0  0
   16.2556  -18.9834    0.0000 C   0  0
   15.5395  -18.5797    0.0000 C   0  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 13 12  1  1
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  7  8  1  0
 15 18  1  6
 10 27  1  0
  8  9  2  0
 27 28  1  0
 18 19  1  0
  9  5  1  0
 20 19  1  0
  4  6  1  0
 19 21  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 20 22  1  0
 30 34  1  0
  4 10  1  0
 34 35  1  0
  5  6  2  0
 35 36  2  0
  8 11  1  0
 36 37  1  0
  1  2  2  0
 37 38  2  0
 11 12  3  0
 38 39  1  0
 20 26  1  0
 39 40  2  0
 40 35  1  0
M  END

><pIC50 value against TTDR00538>
6.74472749489669

><pIC50 value against TTDS00249>
7.06048074738138

$$$$

  SciTegic          2D

 39 43  0  0  1  0            999 V2000
   -6.6004   -1.8941    0.0000 C   0  0
   -5.9330   -1.4092    0.0000 C   0  0
   -5.1793   -1.7447    0.0000 N   0  0
   -4.5119   -1.2598    0.0000 C   0  0
   -4.5981   -0.4393    0.0000 O   0  0
   -3.7582   -1.5954    0.0000 O   0  0
   -3.0907   -1.1104    0.0000 C   0  0  1  0  0  0
   -3.0907   -0.2854    0.0000 C   0  0
   -2.3061   -0.0305    0.0000 N   0  0
   -1.8212   -0.6979    0.0000 C   0  0  1  0  0  0
   -2.3061   -1.3654    0.0000 C   0  0
   -0.9962   -0.6979    0.0000 C   0  0
   -0.1712   -0.6979    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 C   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 N   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 N   0  0
    2.6378   -1.5229    0.0000 C   0  0
    2.6378   -2.3479    0.0000 N   0  0
    1.9233   -2.7604    0.0000 C   0  0
    1.9233   -3.5854    0.0000 C   0  0
    1.2089   -3.9979    0.0000 C   0  0
    0.4944   -3.5854    0.0000 C   0  0
   -0.2201   -3.9979    0.0000 O   0  0
   -0.2201   -4.8229    0.0000 C   0  0
    0.4944   -5.2354    0.0000 C   0  0
    1.2089   -4.8229    0.0000 C   0  0
    1.9233   -5.2354    0.0000 C   0  0
    1.9233   -6.0604    0.0000 C   0  0
    1.2089   -6.4729    0.0000 C   0  0
    1.2089   -7.2979    0.0000 F   0  0
    0.4944   -6.0604    0.0000 C   0  0
    0.4944   -2.7604    0.0000 C   0  0
   -0.2201   -2.3479    0.0000 Cl  0  0
    1.2089   -2.3479    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 10 12  1  6
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 28 34  1  0
 25 35  1  0
 35 36  1  0
 35 37  2  0
 22 37  1  0
 20 38  2  0
 16 38  1  0
 38 39  1  0
 14 39  1  0
M  END

><pIC50 value against TTDR00538>
7.49485002168009

><pIC50 value against TTDS00249>
8

$$$$

  SciTegic02291217272D

 31 34  0  0  0  0            999 V2000
    5.4617   -1.7515    0.0000 N   0  0
    5.4605   -2.5796    0.0000 C   0  0
    6.1760   -2.9928    0.0000 N   0  0
    6.8931   -2.5792    0.0000 C   0  0
    6.8902   -1.7478    0.0000 C   0  0
    6.1742   -1.3384    0.0000 C   0  0
    6.1717   -0.5127    0.0000 N   0  0
    7.6088   -2.9908    0.0000 O   0  0
    8.3232   -2.5769    0.0000 C   0  0
    9.0356   -2.9890    0.0000 C   0  0
    9.7496   -2.5758    0.0000 C   0  0
    9.7488   -1.7491    0.0000 C   0  0
    9.0279   -1.3376    0.0000 C   0  0
    8.3170   -1.7532    0.0000 C   0  0
    5.4554   -0.1019    0.0000 C   0  0
    5.4563    0.7230    0.0000 C   0  0
    4.7408    1.1337    0.0000 C   0  0
    4.0259    0.7186    0.0000 C   0  0
    4.0310   -0.1113    0.0000 C   0  0
    4.7472   -0.5183    0.0000 C   0  0
    3.3187   -0.5289    0.0000 Cl  0  0
    3.3091    1.1284    0.0000 O   0  0
    3.3055    1.9541    0.0000 C   0  0
    4.0188    2.3701    0.0000 C   0  0
    4.7371    1.9579    0.0000 C   0  0
    5.4499    2.3732    0.0000 C   0  0
    5.4468    3.1997    0.0000 C   0  0
    4.7250    3.6094    0.0000 C   0  0
    4.0150    3.1917    0.0000 C   0  0
    6.1666    1.9630    0.0000 F   0  0
    9.0237   -0.5119    0.0000 N   0  0
  7 15  1  0
  3  4  2  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
M  END

><pIC50 value against TTDR00538>
6.32513885926219

><pIC50 value against TTDS00249>
6.25258819211358

$$$$

          08180812472D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -2.0413  -21.5428    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6102  -22.3700    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6133  -21.5389    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3315  -21.1300    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3295  -22.7834    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0423  -22.3735    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6519  -22.9243    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3166  -23.6753    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4992  -23.5879    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4770  -22.9233    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8886  -22.2084    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4718  -21.4963    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8827  -20.7818    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7086  -20.7804    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1219  -21.4994    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7085  -22.2109    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9469  -21.5013    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0991  -21.1227    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8157  -21.5317    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8171  -22.3555    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5328  -22.7644    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2463  -22.3483    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2395  -21.5190    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5233  -21.1138    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9506  -21.1004    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5156  -20.2888    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2262  -19.8697    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2185  -19.0446    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  6  7  1  0     0  0
 15 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  2  2  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
 24 26  1  0     0  0
  1  6  2  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.92081875395237

><pIC50 value against TTDS00249>
7.3767507096021

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    6.9542   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9500   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8667   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0417   -2.0500    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7625   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 15  1  0     0  0
 19 11  2  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 14  1  0     0  0
 23 29  1  0     0  0
 24 25  2  0     0  0
 25 12  1  0     0  0
 26 20  1  0     0  0
 27 24  1  0     0  0
 28 20  1  0     0  0
 29 26  1  0     0  0
  8  6  1  0     0  0
 19 17  1  0     0  0
 27 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.85387196432176

><pIC50 value against TTDS00249>
6.3829996588791

$$$$

  SciTegic10191216022D

 37 42  0  0  0  0            999 V2000
   -1.6203  -10.5828    0.0000 C   0  0
   -1.6827   -9.2469    0.0000 C   0  0
   -2.1367   -9.9375    0.0000 C   0  0
   -0.8856   -9.4655    0.0000 C   0  0
   -0.8484  -10.2922    0.0000 N   0  0
   -0.1151  -10.6716    0.0000 N   0  0
    0.5816  -10.2254    0.0000 C   0  0
    0.5403   -9.3957    0.0000 N   0  0
   -0.1935   -9.0201    0.0000 C   0  0
   -1.9740   -8.4751    0.0000 C   0  0
   -0.2342   -8.1961    0.0000 N   0  0
    0.4591   -7.7488    0.0000 C   0  0
    1.1938   -8.1299    0.0000 C   0  0
    1.1074   -6.4821    0.0000 C   0  0
    0.4177   -6.9309    0.0000 C   0  0
    1.8480   -6.8591    0.0000 C   0  0
    1.8834   -7.6806    0.0000 C   0  0
    2.6758   -7.9009    0.0000 C   0  0
    3.1300   -7.2153    0.0000 N   0  0
    2.6184   -6.5716    0.0000 N   0  0
    2.8392   -5.7767    0.0000 C   0  0
    3.6381   -5.5706    0.0000 C   0  0
    4.2145   -6.1602    0.0000 C   0  0
    5.0127   -5.9545    0.0000 C   0  0
    5.2342   -5.1588    0.0000 C   0  0
    4.6513   -4.5690    0.0000 C   0  0
    3.8553   -4.7777    0.0000 C   0  0
    5.5904   -6.5435    0.0000 F   0  0
   -2.7881   -8.3414    0.0000 O   0  0
   -3.3109   -8.9795    0.0000 C   0  0
   -4.1251   -8.8459    0.0000 C   0  0
   -4.3698   -8.0357    0.0000 C   0  0
   -5.1238   -7.7488    0.0000 O   0  0
   -4.6057   -9.5270    0.0000 C   0  0
   -5.4282   -9.5582    0.0000 N   0  0
   -5.9887   -8.9074    0.0000 C   0  0
   -5.8400   -8.1306    0.0000 C   0  0
  1  5  1  0
  8  9  2  0
  9  4  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
  2 10  1  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  9 11  1  0
 23 24  1  0
  4  2  2  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 24 28  1  0
 13 17  1  0
 10 29  1  0
  2  3  1  0
 29 30  1  0
 16 14  1  0
 31 30  1  0
  6  7  2  0
 14 15  2  0
 15 12  1  0
 16 17  2  0
  3  1  2  0
  7  8  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 34 35  1  0
M  END

><pIC50 value against TTDR00538>
6.67778070526608

><pIC50 value against TTDS00249>
6.85387196432176

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    8.9206  -19.5694    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6370  -19.1560    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6341  -18.3255    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9188  -17.9164    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2057  -19.1565    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2070  -18.3322    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4234  -18.0762    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9378  -18.7424    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4214  -19.4100    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9150  -17.0914    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6275  -16.6756    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417  -17.0896    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3290  -15.4396    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6199  -15.8571    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0504  -15.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0532  -16.6704    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1696  -17.2912    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3629  -17.1185    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1118  -16.3336    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3090  -16.1597    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7527  -16.7694    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0048  -17.5559    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8133  -17.7328    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9466  -16.5935    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7702  -17.0785    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.7626  -15.4322    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7579  -14.6072    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4701  -14.1907    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1840  -14.5999    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8957  -14.1841    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8915  -13.3582    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1697  -12.9499    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4610  -13.3681    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 21 24  1  0     0  0
  1  2  2  0     0  0
 16 25  1  0     0  0
 11 12  2  0     0  0
 15 26  1  0     0  0
 12 16  1  0     0  0
 26 27  1  0     0  0
  5  1  1  0     0  0
 27 28  1  0     0  0
 15 13  1  0     0  0
 28 29  2  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  2  0     0  0
 14 11  1  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.49485002168009

><pIC50 value against TTDS00249>
7.58502665202918

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    9.3751   -2.9835    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3127   -1.6477    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8587   -2.3383    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1099   -1.8661    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1470   -2.6929    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8803   -3.0723    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5770   -2.6260    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5357   -1.7964    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8020   -1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0214   -0.8758    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7613   -0.5967    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4545   -0.1496    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1892   -0.5306    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1027    1.1172    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4130    0.6684    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8435    0.7401    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8789   -0.0814    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6711   -0.3015    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1254    0.3839    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6138    1.0276    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8347    1.8225    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6335    2.0287    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2098    1.4391    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0079    1.6447    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2295    2.4403    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6467    3.0303    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8507    2.8215    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5857    1.0557    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2074   -0.7421    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6846   -1.3803    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8705   -1.2466    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5823   -0.4773    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7721   -0.3423    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2458   -0.9780    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5355   -1.7515    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3516   -1.8892    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 31 30  1  6     0  0
 31 32  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.19382002601611

><pIC50 value against TTDS00249>
6.22914798835786

$$$$

          11280714512D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.0625   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -3.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4875   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.2500    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.4667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 11  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  6  3  0     0  0
  8  2  1  0     0  0
  9 12  1  0     0  0
 10  2  2  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 14  2  0     0  0
 17  9  2  0     0  0
 18  8  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 13  2  0     0  0
 22 20  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
 25 23  1  0     0  0
  8  4  1  0     0  0
 21 18  1  0     0  0
 20 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.01322826573375

><pIC50 value against TTDS00249>
5.78781239559604

$$$$

  SciTegic04151115542D

 26 29  0  0  0  0            999 V2000
   10.7073  -17.4810    0.0000 N   0  0
   11.4228  -17.0682    0.0000 C   0  0
   11.4199  -16.2387    0.0000 N   0  0
   10.7055  -15.8301    0.0000 C   0  0
    9.9933  -17.0686    0.0000 N   0  0
    9.9900  -16.2408    0.0000 C   0  0
    9.2023  -15.9880    0.0000 C   0  0
    8.7176  -16.6599    0.0000 C   0  0
    9.2071  -17.3276    0.0000 C   0  0
   10.7048  -15.0061    0.0000 N   0  0
   11.4180  -14.5935    0.0000 C   0  0
    8.7990  -15.2695    0.0000 C   0  0
    7.9734  -15.2644    0.0000 N   0  0
    7.5663  -14.5452    0.0000 C   0  0
    6.7444  -14.5382    0.0000 C   0  0
    6.3235  -15.2487    0.0000 C   0  0
    6.7306  -15.9679    0.0000 C   0  0
    7.5587  -15.9767    0.0000 C   0  0
    5.4995  -15.2405    0.0000 N   0  0
   12.1293  -15.0053    0.0000 C   0  0
   12.8420  -14.5934    0.0000 C   0  0
   12.8418  -13.7685    0.0000 C   0  0
   12.1229  -13.3573    0.0000 C   0  0
   11.4130  -13.7715    0.0000 C   0  0
   12.1193  -12.5334    0.0000 Cl  0  0
   13.5545  -13.3550    0.0000 F   0  0
  5  1  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 11 20  2  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 11  1  0
  1  2  2  0
 23 25  1  0
  7 12  1  0
 22 26  1  0
M  END

><pIC50 value against TTDR00538>
8

><pIC50 value against TTDS00249>
8.22184874961636

$$$$

          11280715542D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
   -0.5821  -21.3924    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9610  -20.6653    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7864  -20.6303    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1614  -19.9040    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9869  -19.8689    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.0244  -20.6914    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9522  -19.0397    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8142  -19.8294    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2674  -22.0847    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2664  -22.9119    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9807  -23.3248    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9790  -21.6720    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6939  -22.0813    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6945  -22.9078    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4093  -23.3188    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1242  -22.9044    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1196  -22.0747    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4041  -21.6675    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3999  -20.8425    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1123  -20.4263    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8260  -20.8352    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5379  -20.4198    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5341  -19.5940    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125  -19.1853    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1036  -19.6030    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2460  -19.1769    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9631  -19.5848    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6749  -19.1677    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3898  -19.5782    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1011  -19.1618    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0962  -18.3360    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3741  -17.9282    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6657  -18.3470    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5528  -21.6724    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4661  -20.8521    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6589  -20.6809    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2467  -21.3956    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7990  -22.0084    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8180  -19.5702    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2542  -20.8291    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.1922  -19.0961    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0201  -19.0921    0.0000 C   0  0  0  0  0  0           0  0  0
 20 21  2  0     0  0
 11 14  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 13 12  1  0     0  0
 23 24  1  0     0  0
 12  9  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  1  2  1  0     0  0
 23 26  1  0     0  0
  5  7  2  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  3  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  5  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 17  2  0     0  0
  9 34  1  0     0  0
 34 35  2  0     0  0
  4  5  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  9 10  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 37  1  1  0     0  0
 18 19  1  0     0  0
 30 39  1  0     0  0
  2  3  1  0     0  0
 22 40  1  0     0  0
 19 20  1  0     0  0
  8 41  1  0     0  0
 10 11  2  0     0  0
 41 42  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.67778070526608

><pIC50 value against TTDS00249>
7.58502665202918

$$$$

          11280715222D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    7.1917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7667   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6250   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -7.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5 16  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  3  1  0     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13  8  3  0     0  0
 14  4  1  0     0  0
 15 18  1  0     0  0
 16 12  1  0     0  0
 17 12  2  0     0  0
 18  5  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23 10  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
 26 24  2  0     0  0
 27 23  2  0     0  0
  9  5  1  0     0  0
 10 14  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.82390874094432

><pIC50 value against TTDS00249>
5.82390874094432

$$$$

          11280715422D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    2.9167    1.6833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    1.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1125   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    0.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6458   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3333   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7875    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0792   -0.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9417    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4083   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0792   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7750   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500    3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 14  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  2  2  0     0  0
 10  9  1  0     0  0
 11 22  2  0     0  0
 12  3  2  0     0  0
 13  7  2  0     0  0
 14 24  1  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17 10  2  0     0  0
 18 16  3  0     0  0
 19 15  1  0     0  0
 20  1  1  0     0  0
 21  6  1  0     0  0
 22  8  1  0     0  0
 23  5  1  0     0  0
 24 28  1  0     0  0
 25 19  1  0     0  0
 26 25  2  0     0  0
 27 19  2  0     0  0
 28 21  2  0     0  0
 29 32  1  0     0  0
 30 20  1  0     0  0
 31 17  1  0     0  0
 32 26  1  0     0  0
 33 29  1  0     0  0
 34 29  1  0     0  0
 35 30  2  0     0  0
 36 30  1  0     0  0
 37 31  1  0     0  0
 38 35  1  0     0  0
 39 36  2  0     0  0
 40 39  1  0     0  0
 12  5  1  0     0  0
 23 24  2  0     0  0
 40 38  2  0     0  0
 11  7  1  0     0  0
 17 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.46852108295774

><pIC50 value against TTDS00249>
6.63827216398241

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   11.2986  -22.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2974  -23.3273    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0122  -23.7402    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0104  -22.0872    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7258  -22.4963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7266  -23.3232    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4419  -23.7341    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1569  -23.3194    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1521  -22.4894    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4362  -22.0822    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4319  -21.2572    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1441  -20.8409    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8598  -21.2551    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5716  -20.8395    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5676  -20.0136    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8460  -19.6051    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1371  -20.0231    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5840  -22.0876    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8696  -22.5003    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1551  -22.0880    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8698  -23.3253    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375  -21.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8387  -18.7801    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.2794  -19.5964    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7225  -21.2635    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7213  -20.4385    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0063  -20.0270    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0103  -19.1990    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2994  -18.7876    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5831  -19.1976    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5822  -20.0235    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2977  -20.4395    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9.04575749056067

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

  CDK    9/16/09,9:55

 39 43  0  0  0  0  0  0  0  0999 V2000
   -2.7021  -10.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406  -10.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -9.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091  -10.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178  -10.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -9.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -9.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125  -10.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094  -10.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354  -10.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230  -11.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   -9.7935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028  -10.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035  -10.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174  -11.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228  -10.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263  -10.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -9.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -8.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446   -8.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -7.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -7.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -8.8174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -7.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5877   -7.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002   -7.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0152   -7.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7308   -7.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0058   -5.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984   -6.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412   -7.5727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -9.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -8.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154  -11.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -8.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  2  5  1  6  0  0  0 
  4  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  5  9  3  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 12 10  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  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 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 30 34  1  0  0  0  0 
  7 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1 38  1  0  0  0  0 
 38  2  1  0  0  0  0 
 18 39  1  0  0  0  0 
 39 19  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.10237290870956

><pIC50 value against TTDS00249>
7.69897000433602

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   13.4791   -2.8125    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1983   -2.3991    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1952   -1.5680    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4771   -1.1593    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7660   -2.3996    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7675   -1.5704    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9797   -1.3123    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4908   -1.9829    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9771   -2.6545    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5832   -0.5887    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7585   -0.5702    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3620    0.1532    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5373    0.1717    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1371    0.8970    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3160    0.9174    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8838    0.2143    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2789   -0.5111    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1062   -0.5332    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0591    0.2359    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4739   -0.3343    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1867    0.0811    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9004   -0.3322    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6128    0.0824    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6100    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8890    1.3178    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1795    0.9009    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3224    1.3245    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0389    0.9157    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7513    1.3319    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4694    0.9187    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1812    1.3342    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1774    2.1600    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4558    2.5687    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7469    2.1508    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8828    2.1428    0.0000 Cl  0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
  4 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  1  1  0     0  0
 24 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  3  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 13 18  1  0     0  0
 25 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.88605664769316

><pIC50 value against TTDS00249>
8.30102999566398

$$$$

  SciTegic01161211233D

 42 48  0  0  0  0            999 V2000
    4.5581   -9.0194    0.0000 N   0  0
    5.2745   -8.6060    0.0000 C   0  0
    5.2716   -7.7755    0.0000 N   0  0
    4.5563   -7.3664    0.0000 C   0  0
    3.8432   -8.6065    0.0000 C   0  0
    3.8445   -7.7776    0.0000 C   0  0
    3.0565   -7.5202    0.0000 S   0  0
    2.5682   -8.1901    0.0000 C   0  0
    3.0545   -8.8614    0.0000 C   0  0
    4.5544   -6.5414    0.0000 N   0  0
    1.7432   -8.1889    0.0000 C   0  0
    0.9167   -8.1833    0.0000 C   0  0
    0.0917   -8.1777    0.0000 C   0  0  2  0  0  0
   -0.3901   -7.5024    0.0000 C   0  0
   -1.1764   -7.7521    0.0000 C   0  0  2  0  0  0
   -1.1820   -8.5771    0.0000 C   0  0
   -0.3991   -8.8372    0.0000 N   0  0
   -1.8872   -7.3333    0.0000 O   0  0
   -1.8803   -6.5083    0.0000 C   0  0
   -2.5913   -6.0899    0.0000 N   0  0
   -1.1624   -6.1018    0.0000 O   0  0
   -2.5828   -5.2630    0.0000 C   0  0
   -3.2897   -4.8447    0.0000 C   0  0
   -4.0100   -5.2477    0.0000 O   0  0
   -4.0189   -6.0736    0.0000 C   0  0
   -3.3075   -6.4965    0.0000 C   0  0
    5.2680   -6.1273    0.0000 C   0  0
    5.9803   -6.5412    0.0000 C   0  0
    5.9716   -4.8912    0.0000 C   0  0
    5.2615   -5.3069    0.0000 C   0  0
    6.6920   -5.3019    0.0000 C   0  0
    6.6964   -6.1259    0.0000 C   0  0
    7.4814   -6.3764    0.0000 C   0  0
    7.9622   -5.7071    0.0000 C   0  0
    7.4739   -5.0438    0.0000 N   0  0
    7.7246   -4.2578    0.0000 C   0  0
    8.5306   -4.0819    0.0000 C   0  0
    9.0818   -4.6936    0.0000 C   0  0
    9.8871   -4.5181    0.0000 C   0  0
   10.1384   -3.7314    0.0000 C   0  0
    9.5782   -3.1200    0.0000 C   0  0
    8.7750   -3.2986    0.0000 C   0  0
 20 19  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 28 32  1  0
 13 14  1  0
 31 29  1  0
  2  3  1  0
 29 30  2  0
 30 27  1  0
 31 32  2  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 15 18  1  6
 38 39  1  0
  8  9  2  0
 39 40  2  0
 18 19  1  0
 40 41  1  0
  9  5  1  0
 41 42  2  0
 42 37  1  0
M  END

><pIC50 value against TTDR00538>
7.04575749056067

><pIC50 value against TTDS00249>
7.22184874961636

$$$$

  SciTegic01161211242D

 40 45  0  0  0  0            999 V2000
    4.6000  -23.1375    0.0000 C   0  0  2  0  0  0
    3.7750  -23.1333    0.0000 C   0  0
    5.0112  -23.8501    0.0000 N   0  0
    9.7910  -20.8536    0.0000 N   0  0
   10.4824  -20.4112    0.0000 C   0  0
   10.4423  -19.5872    0.0000 N   0  0
    9.7110  -19.2055    0.0000 C   0  0
    9.0600  -20.4802    0.0000 C   0  0
    9.0198  -19.6516    0.0000 C   0  0
    8.2193  -19.4338    0.0000 C   0  0
    7.7647  -20.1278    0.0000 C   0  0
    8.2844  -20.7744    0.0000 N   0  0
    9.6729  -18.3814    0.0000 N   0  0
   10.3676  -17.9364    0.0000 C   0  0
   11.0984  -18.3179    0.0000 C   0  0
   11.0172  -16.6699    0.0000 C   0  0
   10.3260  -17.1164    0.0000 C   0  0
   11.7550  -17.0486    0.0000 C   0  0
   11.7923  -17.8718    0.0000 C   0  0
   12.5867  -18.0907    0.0000 C   0  0
   13.0405  -17.4028    0.0000 N   0  0
   12.5264  -16.7588    0.0000 N   0  0
   12.7455  -15.9635    0.0000 C   0  0
   13.5439  -15.7556    0.0000 C   0  0
   14.1235  -16.3465    0.0000 C   0  0
   14.9212  -16.1392    0.0000 C   0  0
   15.1410  -15.3431    0.0000 C   0  0
   14.5569  -14.7544    0.0000 C   0  0
   13.7614  -14.9649    0.0000 C   0  0
    6.9407  -20.1678    0.0000 N   0  0
    6.5633  -20.9014    0.0000 C   0  0
    5.7393  -20.9414    0.0000 O   0  0
    7.0100  -21.5951    0.0000 O   0  0
    7.9267  -18.6624    0.0000 C   0  0
    8.4484  -18.0233    0.0000 C   0  0
    5.3619  -21.6751    0.0000 C   0  0  2  0  0  0
    4.5370  -21.7137    0.0000 C   0  0
    4.1595  -22.4433    0.0000 C   0  0
    5.4278  -23.1014    0.0000 C   0  0
    5.8097  -22.3671    0.0000 C   0  0
  9  7  1  0
  8  4  1  0
  9 10  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 10 11  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  8  1  0
 24 25  2  0
  4  5  2  0
 25 26  1  0
  7 13  1  0
 26 27  2  0
  5  6  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
  6  7  2  0
 11 30  1  0
 14 15  2  0
 30 31  1  0
 15 19  1  0
 31 32  1  0
  8  9  1  0
 31 33  2  0
 18 16  1  0
 10 34  1  0
 34 35  1  0
 16 17  2  0
 36 32  1  1
 36 37  1  0
 17 14  1  0
 18 19  2  0
  1  3  1  1
  1  2  1  0
 36 40  1  0
 37 38  1  0
 38  1  1  0
  1 39  1  0
 39 40  1  0
M  END

><pIC50 value against TTDR00538>
7.72124639904717

><pIC50 value against TTDS00249>
7.69897000433602

$$$$

  SciTegic07111214002D

 30 31  0  0  0  0            999 V2000
    1.5014   -0.9219    0.0000 C   0  0
    2.2133   -0.5066    0.0000 C   0  0
    1.5151   -1.7478    0.0000 C   0  0
    0.7850   -0.5156    0.0000 C   0  0
    2.9298   -0.9082    0.0000 N   0  0
    0.7987   -2.1722    0.0000 C   0  0
    2.1996    0.3195    0.0000 N   0  0
    0.0775   -0.9356    0.0000 C   0  0
    0.0821   -1.7615    0.0000 C   0  0
    5.0656    0.3514    0.0000 C   0  0
    2.2270   -2.1585    0.0000 N   0  0
    5.7821   -0.0548    0.0000 C   0  0
    2.9435   -1.7433    0.0000 C   0  0
    2.9115    0.7439    0.0000 C   0  0
    4.3354    0.7576    0.0000 C   0  0
    3.6326    0.3377    0.0000 C   0  0
   -0.6389   -0.5293    0.0000 O   0  0
   -0.6344   -2.1814    0.0000 O   0  0
    3.6053    1.9898    0.0000 C   0  0
   -2.7883   -0.9219    0.0000 O   0  0
   -2.7838   -1.7615    0.0000 O   0  0
    2.9024    1.5607    0.0000 C   0  0
    4.3309    1.5835    0.0000 C   0  0
   -1.3508   -1.7707    0.0000 C   0  0
   -1.3645   -0.9356    0.0000 C   0  0
   -2.0673   -2.1722    0.0000 C   0  0
   -2.0719   -0.5156    0.0000 C   0  0
   -3.5048   -0.5066    0.0000 C   0  0
   -3.5002   -2.1677    0.0000 C   0  0
    5.5135   -2.2313    0.0000 Cl  0  0
  2  1  1  0
  3  1  1  0
  4  1  2  0
  5  2  2  0
  6  3  2  0
  7  2  1  0
  8  4  1  0
  9  8  2  0
 10 15  1  0
 11  3  1  0
 12 10  3  0
 13 11  2  0
 14  7  1  0
 15 16  1  0
 16 14  2  0
 17  8  1  0
 18  9  1  0
 19 22  2  0
 20 27  1  0
 21 26  1  0
 22 14  1  0
 23 19  1  0
 24 18  1  0
 25 17  1  0
 26 24  1  0
 27 25  1  0
 28 20  1  0
 29 21  1  0
  6  9  1  0
 13  5  1  0
 15 23  2  0
M  END

><pIC50 value against TTDR00538>
7.82390874094432

><pIC50 value against TTDS00249>
5.81815641205523

$$$$

  SciTegic06011109532D

 36 38  0  0  0  0            999 V2000
   14.5210   -9.2475    0.0000 C   0  0
   14.5218  -10.0756    0.0000 C   0  0
   15.2388  -10.4850    0.0000 N   0  0
   15.9555  -10.0718    0.0000 C   0  0
   15.9507   -9.2405    0.0000 N   0  0
   15.2331   -8.8305    0.0000 C   0  0
   15.2288   -8.0043    0.0000 N   0  0
   15.9427   -7.5894    0.0000 C   0  0
   16.6564   -8.0001    0.0000 C   0  0
   17.3699   -7.5860    0.0000 C   0  0
   17.3660   -6.7588    0.0000 C   0  0
   16.6427   -6.3476    0.0000 C   0  0
   15.9322   -6.7682    0.0000 C   0  0
   18.0880   -7.9936    0.0000 Cl  0  0
   18.0794   -6.3389    0.0000 O   0  0
   18.7983   -6.7494    0.0000 C   0  0
   19.5075   -6.3294    0.0000 C   0  0
   20.2244   -6.7426    0.0000 C   0  0
   20.9373   -6.3234    0.0000 C   0  0
   20.9322   -5.4961    0.0000 C   0  0
   20.2083   -5.0901    0.0000 C   0  0
   19.4984   -5.5075    0.0000 C   0  0
   21.6559   -6.7341    0.0000 F   0  0
   13.8109  -10.4886    0.0000 C   0  0
   13.8076   -8.8388    0.0000 C   0  0
   13.0970   -9.2523    0.0000 C   0  0
   12.3836   -8.8438    0.0000 C   0  0
   13.0999  -10.0745    0.0000 F   0  0
   12.3808   -8.0216    0.0000 O   0  0
   11.6731   -9.2573    0.0000 N   0  0
   10.9597   -8.8486    0.0000 C   0  0
   10.2491   -9.2622    0.0000 C   0  0
    9.5357   -8.8536    0.0000 S   0  0
    8.8251   -9.2671    0.0000 C   0  0
    9.1182   -8.1383    0.0000 O   0  0
    9.9403   -8.1383    0.0000 O   0  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 26 28  1  0
  1  2  2  0
 27 29  2  0
 10 14  1  0
 27 30  1  0
  6  7  1  0
 30 31  1  0
 11 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
  7  8  1  0
 33 35  2  0
 16 17  1  0
 33 36  2  0
M  END

><pIC50 value against TTDR00538>
7.72124639904717

><pIC50 value against TTDS00249>
7.14874165128093

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.6125   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3333   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8125   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  3  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  3  1  0     0  0
  9 12  1  0     0  0
 10  8  2  0     0  0
 11  2  2  0     0  0
 12 14  2  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 20  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
 20 22  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
  7  9  2  0     0  0
 19 16  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.52

><pIC50 value against TTDS00249>
5.54

$$$$

          11280715052D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.0042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -5.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -5.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2083   -4.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8000   -3.5750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4875   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0625   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -5.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.0583   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7917   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14  3  2  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 19  2  0     0  0
 19 21  1  0     0  0
 20 15  2  0     0  0
 21 17  1  0     0  0
 22  6  2  0     0  0
 23 11  2  0     0  0
 24 26  2  0     0  0
 25 34  1  0     0  0
 26 28  1  0     0  0
 27 18  1  0     0  0
 28 21  2  0     0  0
 29 24  1  0     0  0
 30 16  1  0     0  0
 31 16  1  0     0  0
 32 13  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
  5  3  1  0     0  0
 12  4  2  0     0  0
 20 14  1  0     0  0
 24 18  1  0     0  0
 25 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00249>
6.39794000867204

$$$$

          11280715472D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.3000   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7167   -1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -2.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1542   -2.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0000   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 11  2  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 17  1  0     0  0
 13  2  1  0     0  0
 14 12  1  0     0  0
 15 18  1  0     0  0
 16 26  1  0     0  0
 17 21  2  0     0  0
 18 22  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21 11  1  0     0  0
 22 14  1  0     0  0
 23  3  1  0     0  0
 24 20  1  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 30  1  0     0  0
 29 15  2  0     0  0
 30 13  2  0     0  0
 31 18  2  0     0  0
 32 33  2  0     0  0
 33 31  1  0     0  0
 13  9  1  0     0  0
 23 28  2  0     0  0
  6 12  2  0     0  0
 27 16  1  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.61978875828839

><pIC50 value against TTDS00249>
7.61978875828839

$$$$

  SciTegic12111209592D

 82 82  0  0  0  0            999 V2000
    8.5823   -6.2618    0.0000 N   0  0
    7.7533   -6.2618    0.0000 C   0  0  2  0  0  0
   13.1277   -5.5744    0.0000 N   0  0
   12.3153   -4.1328    0.0000 N   0  0
   12.2944   -6.9909    0.0000 N   0  0
    8.9948   -6.9659    0.0000 C   0  0
    9.1864   -1.5331    0.0000 N   0  0
   10.6446   -6.9784    0.0000 N   0  0
   13.5484   -4.8619    0.0000 C   0  0
   13.1152   -6.9992    0.0000 C   0  0
   11.9069   -3.4204    0.0000 C   0  0
   11.0487   -7.6949    0.0000 C   0  0
    9.1947   -2.3580    0.0000 C   0  0
    7.3409   -5.5411    0.0000 C   0  0
   13.5359   -6.2868    0.0000 C   0  0  2  0  0  0
   13.1402   -4.1412    0.0000 C   0  0  1  0  0  0
    2.7705   -2.7664    0.0000 C   0  0
    7.0534   -2.7664    0.0000 C   0  0
    3.4788   -2.3580    0.0000 N   0  0
    7.7658   -2.3580    0.0000 N   0  0
    9.8197   -6.9659    0.0000 C   0  0  2  0  0  0
   11.8819   -7.6991    0.0000 C   0  0  2  0  0  0
   11.0820   -3.4163    0.0000 C   0  0  2  0  0  0
    8.4823   -2.7664    0.0000 C   0  0  1  0  0  0
    4.1912   -2.7664    0.0000 C   0  0  1  0  0  0
    1.3373   -2.7664    0.0000 N   0  0
    7.7616   -4.8244    0.0000 N   0  0
    2.0498   -2.3580    0.0000 C   0  0  1  0  0  0
    0.6249   -2.3580    0.0000 C   0  0
    5.6244   -2.7664    0.0000 N   0  0
    8.5740   -7.6824    0.0000 O   0  0
   14.3734   -4.8661    0.0000 O   0  0
   13.5276   -7.7116    0.0000 O   0  0
   12.3278   -2.7080    0.0000 O   0  0
   10.6321   -8.4115    0.0000 O   0  0
    9.9072   -2.7580    0.0000 O   0  0
    6.3285   -2.3580    0.0000 C   0  0  1  0  0  0
    4.9077   -2.3580    0.0000 C   0  0
    2.7705   -3.5913    0.0000 O   0  0
    7.0534   -3.5913    0.0000 O   0  0
    6.5160   -5.5411    0.0000 O   0  0
   13.5609   -3.4288    0.0000 C   0  0
   14.3609   -6.2910    0.0000 C   0  0
    7.3409   -6.9659    0.0000 C   0  0  2  0  0  0
    0.6249   -1.5373    0.0000 O   0  0
    4.1912   -3.5913    0.0000 C   0  0  2  0  0  0
    8.4823   -3.5913    0.0000 C   0  0
    7.7658   -4.0078    0.0000 C   0  0
   12.2819   -8.4240    0.0000 C   0  0
   11.5029   -2.7039    0.0000 C   0  0
    9.8197   -7.7991    0.0000 C   0  0
    2.0498   -1.5373    0.0000 C   0  0
    6.3285   -1.5373    0.0000 C   0  0
    9.1073   -9.0365    0.0000 N   0  0
    5.6244   -0.2958    0.0000 N   0  0
    1.3373   -0.2958    0.0000 N   0  0
   11.5070   -1.2707    0.0000 N   0  0
   12.2694   -9.8447    0.0000 N   0  0
    7.7533   -7.6741    0.0000 O   0  0
    3.4788   -4.0078    0.0000 O   0  0
   14.3858   -3.4329    0.0000 C   0  0
   14.7650   -7.0117    0.0000 C   0  0
   -0.0958   -2.7664    0.0000 C   0  0
   11.0904   -1.9873    0.0000 C   0  0
    9.0990   -8.2116    0.0000 C   0  0
   11.8694   -9.1365    0.0000 C   0  0
    1.3373   -1.1207    0.0000 C   0  0
    5.6244   -1.1207    0.0000 C   0  0
    6.5160   -6.9659    0.0000 C   0  0
    4.9077   -4.0078    0.0000 C   0  0
   -2.9455   -2.7664    0.0000 C   0  0
   -0.7999   -2.3580    0.0000 C   0  0
   -3.6621   -2.3580    0.0000 C   0  0
   -2.2330   -2.3580    0.0000 C   0  0
   14.8025   -2.7330    0.0000 C   0  0
   14.7900   -4.1578    0.0000 C   0  0
   14.3484   -7.7241    0.0000 C   0  0
   15.5940   -7.0159    0.0000 C   0  0
   -1.5206   -2.7664    0.0000 C   0  0
   -2.9455   -3.6079    0.0000 C   0  0
   -3.6621   -1.5123    0.0000 C   0  0
    8.2506   -7.1294    0.0000 H   0  0
  5 22  1  0
  6  1  1  0
  7 13  1  0
  8 21  1  0
  9  3  1  0
 10  5  1  0
 11 23  1  0
 12  8  1  0
 13 24  1  0
  2 14  1  0
 15 10  1  0
 16  9  1  0
 17 19  1  0
 18 20  1  0
 25 19  1  1
 24 20  1  6
 21  6  1  0
 22 12  1  0
 23  7  1  0
 24 47  1  0
 25 38  1  0
 28 26  1  1
 27 14  1  0
 28 17  1  0
 29 26  1  0
 37 30  1  1
 31  6  2  0
 32  9  2  0
 33 10  2  0
 34 11  2  0
 35 12  2  0
 36 13  2  0
 37 18  1  0
 38 30  1  0
 39 17  2  0
 40 18  2  0
 41 14  2  0
 16 42  1  6
 15 43  1  1
 44  2  1  0
 45 29  2  0
 46 25  1  0
 47 48  1  0
 48 27  1  0
 22 49  1  1
 23 50  1  6
 21 51  1  1
 52 28  1  0
 53 37  1  0
 54 65  1  0
 55 68  1  0
 56 67  1  0
 57 64  1  0
 58 66  1  0
 44 59  1  6
 46 60  1  1
 61 42  1  0
 62 43  1  0
 63 29  1  0
 64 50  1  0
 65 51  1  0
 66 49  1  0
 67 52  1  0
 68 53  1  0
 69 44  1  0
 70 46  1  0
 71 74  1  0
 72 63  1  0
 73 71  1  0
 74 79  1  0
 75 61  1  0
 76 61  1  0
 77 62  1  0
 78 62  1  0
 79 72  1  0
 80 71  1  0
 81 73  1  0
  4 16  1  0
  2  1  1  0
  3 15  1  0
  4 11  1  0
  2 82  1  6
M  END

><pIC50 value against TTDR00538>
5.82390874094432

><pIC50 value against TTDS00249>
5.65227978296596

$$$$

          11280715422D 1   1.00000     0.00000     0

 46 49  0     0  0            999 V2000
    0.3917   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5250   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1625   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7250   -0.5417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1625   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    0.5833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -5.3625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0833   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9958    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3625   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3625    0.5583    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.3625   -1.6417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5250   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0000   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7250    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 25  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 32  1  0     0  0
 24 14  2  0     0  0
 25 29  2  0     0  0
 26 15  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 18  1  0     0  0
 30 22  1  0     0  0
 31 12  1  0     0  0
 32 21  1  0     0  0
 33 30  1  0     0  0
 34 36  1  0     0  0
 35 37  1  0     0  0
 36 27  1  0     0  0
 37 28  1  0     0  0
 38 31  1  0     0  0
 39 33  2  0     0  0
 40 33  1  0     0  0
 41 37  1  0     0  0
 42 36  1  0     0  0
 43 38  1  0     0  0
 44 39  1  0     0  0
 45 40  2  0     0  0
 46 45  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 46 44  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.0087739243075

><pIC50 value against TTDS00249>
6.98296666070122

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   20.4319  -24.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4307  -25.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1456  -25.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1438  -24.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8591  -24.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8599  -25.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5752  -25.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2902  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2855  -24.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5696  -24.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7160  -25.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0018  -25.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7173  -24.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171  -23.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5652  -23.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2775  -22.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9895  -23.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7013  -22.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6974  -22.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9757  -21.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2669  -22.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4076  -21.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1635  -22.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4884  -20.8954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.2942  -20.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7108  -21.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5353  -21.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9442  -20.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5226  -19.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6994  -20.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2870  -25.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5729  -25.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8581  -25.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1497  -25.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4370  -25.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4321  -26.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1461  -27.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8650  -26.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7158  -27.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684  -20.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.95860731484177

><pIC50 value against TTDS00249>
6.10790539730952

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.0461  -24.8748    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6731  -24.4614    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6700  -23.6303    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0481  -23.2216    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7590  -24.4618    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7577  -23.6328    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5455  -23.3746    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0343  -24.0453    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5480  -24.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9418  -22.6512    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7665  -22.6327    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1629  -21.9092    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9876  -21.8907    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3878  -21.1654    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2089  -21.1451    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6410  -21.8481    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.2459  -22.5734    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4187  -22.5956    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4657  -21.8266    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0514  -22.3966    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6615  -21.9814    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3752  -22.3946    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875  -21.9800    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0848  -21.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3637  -20.7447    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6543  -21.1617    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7970  -20.7381    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5136  -21.1468    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5124  -21.9720    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2281  -22.3806    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9414  -21.9644    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9343  -21.1352    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2181  -20.7303    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6584  -22.3721    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3576  -19.9199    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
  4 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  1  1  0     0  0
 24 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
  6  7  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  7  8  2  0     0  0
 31 34  1  0     0  0
 13 18  1  0     0  0
 25 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.84466396253494

><pIC50 value against TTDS00249>
8.30102999566398

$$$$

          11280714512D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.9875   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5875   -5.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4167   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0208   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3000   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -0.1542    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.8750   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 24  1  0     0  0
 14 12  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 15  2  0     0  0
 18 11  2  0     0  0
 19 30  1  0     0  0
 20 16  2  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 32  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 29  2  0     0  0
 29 15  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 22  1  0     0  0
 33 28  1  0     0  0
 14  6  1  0     0  0
  5 10  2  0     0  0
 21 33  2  0     0  0
 31 19  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.44369749923271

><pIC50 value against TTDS00249>
8.19382002601611

$$$$

          11280715192D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.1167   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -9.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.1667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2500   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -9.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13 14  2  0     0  0
 14 16  1  0     0  0
 15  6  2  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18 20  1  0     0  0
 19 13  1  0     0  0
 20 16  2  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 12  7  1  0     0  0
  4 15  1  0     0  0
 17 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.04383156952464

><pIC50 value against TTDS00249>
5.04383156952464

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -2.1375   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9750    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1000   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -0.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4667   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.0375    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.7083   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 20  2  0     0  0
 11 14  1  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  1  2  0     0  0
 17  4  2  0     0  0
 18 15  2  0     0  0
 19 29  1  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 14  2  0     0  0
 23 21  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26 27  2  0     0  0
 27 15  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 28 19  1  0     0  0
 10  3  1  0     0  0
  5 13  1  0     0  0
 30 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.97061622231479

><pIC50 value against TTDS00249>
6.33913452199613

$$$$

          11280715422D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
   -0.9208   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5750   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0292   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5333   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1833   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8458   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3667    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1375   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8833   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4958   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1375   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 27  1  0     0  0
 20 24  2  0     0  0
 21 19  1  0     0  0
 22 14  1  0     0  0
 23 22  2  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 26 14  2  0     0  0
 27 30  2  0     0  0
 28 20  1  0     0  0
 29 15  1  0     0  0
 30 18  1  0     0  0
 31 33  1  0     0  0
 32 12  1  0     0  0
 33 23  1  0     0  0
 34 35  2  0     0  0
 35 24  1  0     0  0
 36 20  1  0     0  0
 37 34  1  0     0  0
 38 31  1  0     0  0
 39 31  1  0     0  0
 40 28  1  0     0  0
 41 32  1  0     0  0
 42 41  1  0     0  0
 43 36  2  0     0  0
 44 43  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 37 28  2  0     0  0
 44 40  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8

><pIC50 value against TTDS00249>
7.69897000433602

$$$$

  CDK    6/4/10,11:42

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.3010   -1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2999   -2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0146   -2.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7309   -2.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0128   -1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4460   -2.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1597   -2.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8747   -2.9314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3675   -2.7779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8557   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3740   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5883   -1.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6327   -0.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   -1.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716   -1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   -0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  CHG  1  16   1
M  CHG  1  18  -1
M  END

><pIC50 value against TTDR00538>
5.16621562534352

><pIC50 value against TTDS00249>
5.07262963696098

$$$$

  CDK    9/16/09,9:56

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.6237   -9.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4080   -9.4695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8924   -8.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4057   -8.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6217   -8.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174   -8.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381   -8.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3632   -8.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8481   -9.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8481   -8.1288    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6328   -8.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6303   -9.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410   -9.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0546   -9.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0531   -8.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3419   -7.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3354   -7.1465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0381   -6.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7596   -7.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4619   -6.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4394   -5.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7086   -5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093   -5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6829   -4.6356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1416   -5.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8587   -5.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8661   -6.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1559   -7.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1631   -7.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8819   -8.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5950   -7.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5844   -7.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3147   -8.2629    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6642  -10.2537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712  -10.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106  -10.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4228   -9.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  6  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 34  1  0  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 34 36  2  0  0  0  0 
 16 17  1  0  0  0  0 
 34 37  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.92081875395237

><pIC50 value against TTDS00249>
7.05551732784983

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
   12.3795  -15.5223    0.0000 C   0  0
   13.0988  -15.1090    0.0000 N   0  0
   13.0957  -14.2779    0.0000 N   0  0
   12.3775  -13.8690    0.0000 C   0  0
   11.6664  -15.1095    0.0000 C   0  0
   11.6633  -14.2849    0.0000 C   0  0
   10.8781  -14.0331    0.0000 C   0  0
   10.3959  -14.7022    0.0000 C   0  0
   10.8832  -15.3672    0.0000 N   0  0
   10.6201  -13.2495    0.0000 C   0  0
    9.5709  -14.7054    0.0000 C   0  0
    9.1557  -13.9925    0.0000 O   0  0
    9.1613  -15.4215    0.0000 N   0  0
   12.3734  -13.0440    0.0000 N   0  0
    8.3363  -15.4248    0.0000 C   0  0
   13.0859  -12.6281    0.0000 C   0  0
   13.8013  -13.0398    0.0000 C   0  0
   14.5132  -12.6246    0.0000 C   0  0
   14.5096  -11.7987    0.0000 C   0  0
   13.7881  -11.3898    0.0000 C   0  0
   13.0791  -11.8075    0.0000 C   0  0
   15.2295  -13.0339    0.0000 Cl  0  0
   15.2215  -11.3817    0.0000 O   0  0
   15.9385  -11.7898    0.0000 C   0  0
   16.6504  -11.3727    0.0000 C   0  0
   17.3664  -11.7823    0.0000 C   0  0
   18.0779  -11.3660    0.0000 C   0  0
   18.0732  -10.5401    0.0000 C   0  0
   17.3511  -10.1324    0.0000 C   0  0
   16.6426  -10.5509    0.0000 C   0  0
   18.7947  -11.7745    0.0000 F   0  0
    7.9266  -16.1409    0.0000 C   0  0
    7.1016  -16.1441    0.0000 N   0  0
    6.6858  -15.4319    0.0000 C   0  0
    5.8644  -15.4332    0.0000 C   0  0
    5.4508  -16.1475    0.0000 O   0  0
    5.8650  -16.8622    0.0000 C   0  0
    6.6926  -16.8626    0.0000 C   0  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
 21 16  1  0
  7 10  1  0
 18 22  1  0
  5  6  2  0
 19 23  1  0
  8 11  1  0
 23 24  1  0
  1  2  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
  5  1  1  0
 26 27  1  0
 11 13  1  0
 27 28  2  0
  2  3  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 13 15  1  0
 15 32  1  0
  3  4  2  0
 32 33  1  0
 33 34  1  0
 14 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END

><pIC50 value against TTDR00538>
5.30102999566398

><pIC50 value against TTDS00249>
8.39794000867204

$$$$

  CDK    9/16/09,9:20

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.9869   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    1.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -1.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    3.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    3.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -0.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  1  2  0  0  0  0 
  5  1  1  0  0  0  0 
  6  4  1  0  0  0  0 
  7  2  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  2  1  0  0  0  0 
 10  1  1  0  0  0  0 
 11  3  2  0  0  0  0 
 12  3  1  0  0  0  0 
 13  8  1  0  0  0  0 
 14  5  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  2  0  0  0  0 
 17 11  1  0  0  0  0 
 18 12  2  0  0  0  0 
 19  5  1  0  0  0  0 
 20 18  1  0  0  0  0 
 21 10  1  0  0  0  0 
 22 11  1  0  0  0  0 
 23 13  1  0  0  0  0 
 24 18  1  0  0  0  0 
 25  8  2  0  0  0  0 
 26 13  2  0  0  0  0 
 27 25  1  0  0  0  0 
 28 27  2  0  0  0  0 
  6 15  2  0  0  0  0 
 28 26  1  0  0  0  0 
 17 20  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.38721614328026

><pIC50 value against TTDS00249>
5.04575749056067

$$$$

          11280715482D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    1.9167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -3.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8 16  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11 19  2  0     0  0
 12 18  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 24  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23  4  1  0     0  0
 24 20  2  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 25  1  0     0  0
 28 25  2  0     0  0
 29 23  1  0     0  0
 30 27  2  0     0  0
 31 28  1  0     0  0
 32 31  2  0     0  0
  2  6  2  0     0  0
 10 15  2  0     0  0
 12 11  1  0     0  0
  8  7  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.15490195998574

><pIC50 value against TTDS00249>
6.88605664769316

$$$$

  SciTegic01161211253D

 30 32  0  0  0  0            999 V2000
   10.6611   -6.2041    0.0000 C   0  0
   10.6599   -7.0315    0.0000 C   0  0
   11.3747   -7.4444    0.0000 C   0  0
   11.3729   -5.7914    0.0000 C   0  0
   12.0883   -6.2005    0.0000 C   0  0
   12.0891   -7.0273    0.0000 C   0  0
   12.8044   -7.4383    0.0000 N   0  0
   13.5194   -7.0235    0.0000 C   0  0
   13.5146   -6.1936    0.0000 N   0  0
   12.7987   -5.7863    0.0000 C   0  0
    9.9465   -5.7918    0.0000 O   0  0
    9.9451   -7.4434    0.0000 O   0  0
    9.2310   -7.0304    0.0000 C   0  0
   12.7944   -4.9614    0.0000 N   0  0
   13.5066   -4.5451    0.0000 C   0  0
   14.2187   -4.9572    0.0000 C   0  0
   14.9305   -4.5416    0.0000 C   0  0
   14.9265   -3.7157    0.0000 C   0  0
   14.2049   -3.3072    0.0000 C   0  0
   13.4960   -3.7252    0.0000 C   0  0
    9.2321   -6.2045    0.0000 C   0  0
    8.5176   -5.7921    0.0000 C   0  0
    7.8032   -6.2048    0.0000 C   0  0
    7.0886   -5.7925    0.0000 C   0  0
    6.3742   -6.2052    0.0000 C   0  0
    5.6597   -5.7928    0.0000 N   0  0
    6.3744   -7.0302    0.0000 O   0  0
    4.9453   -6.2055    0.0000 O   0  0
   15.6469   -4.9507    0.0000 C   0  0
   16.3583   -5.3625    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 11 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  1  0
  2 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  3  6  2  0
 17 29  1  0
 10 14  1  0
 29 30  3  0
M  END

><pIC50 value against TTDR00538>
7.82390874094432

><pIC50 value against TTDS00249>
7.41566877563247

$$$$

          11280715042D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.3375   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8333   -6.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5500   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8333   -3.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -3.0667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4083   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -5.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3125   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.4083   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -1.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7042   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14 11  1  0     0  0
 15  3  2  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18 30  1  0     0  0
 19 20  2  0     0  0
 20 22  1  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23  6  2  0     0  0
 24 11  2  0     0  0
 25 28  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 32  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 31 19  1  0     0  0
 32 22  2  0     0  0
 33 25  1  0     0  0
 34 13  1  0     0  0
 35 18  1  0     0  0
  5  3  1  0     0  0
 12  4  2  0     0  0
 21 15  1  0     0  0
 25 19  1  0     0  0
 18 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.55284196865778

><pIC50 value against TTDS00249>
6.69897000433602

$$$$

          11280715192D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    4.1500   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -9.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -4.1167    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18 10  1  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
  7 10  1  0     0  0
 11  4  1  0     0  0
 22 16  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.47237009912866

><pIC50 value against TTDS00249>
5.47237009912866

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
   11.2111    2.4709    0.0000 C   0  0
   11.2099    1.6435    0.0000 C   0  0
   11.9247    1.2306    0.0000 C   0  0
   12.6412    1.6440    0.0000 C   0  0
   12.6383    2.4745    0.0000 C   0  0
   11.9229    2.8836    0.0000 C   0  0
   13.3527    1.2300    0.0000 C   0  0
   13.3250    0.4051    0.0000 N   0  0
   14.1007    0.1243    0.0000 N   0  0
   14.6075    0.7754    0.0000 C   0  0
   14.1448    1.4584    0.0000 C   0  0
   15.4310    0.7497    0.0000 C   0  0
   15.8191    0.0204    0.0000 C   0  0
   16.6428   -0.0071    0.0000 C   0  0
   17.0795    0.6938    0.0000 C   0  0
   16.6865    1.4241    0.0000 C   0  0
   15.8640    1.4480    0.0000 C   0  0
   14.3248   -0.6698    0.0000 C   0  0
   13.8181   -1.3208    0.0000 N   0  0
   14.2807   -2.0040    0.0000 C   0  0
   15.0733   -1.7751    0.0000 C   0  0
   15.1005   -0.9506    0.0000 S   0  0
   13.9999   -2.7797    0.0000 O   0  0
   10.4965    2.8832    0.0000 Cl  0  0
   17.9041    0.6677    0.0000 Cl  0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.08830984124614

><pIC50 value against TTDS00249>
5.0017406615763

$$$$

  SciTegic01091215432D

 21 22  0  0  0  0            999 V2000
   -0.4934   -0.2019    0.0000 C   0  0
   -1.2078    0.2106    0.0000 C   0  0
   -0.4934   -1.0269    0.0000 O   0  0
    0.2211    0.2106    0.0000 N   0  0
    0.9356   -0.2019    0.0000 S   0  0
    1.6526    0.2063    0.0000 C   0  0
    1.6576    1.0312    0.0000 C   0  0
    2.3746    1.4394    0.0000 C   0  0
    3.0815    0.1975    0.0000 C   0  0
    2.3645   -0.2106    0.0000 C   0  0
   -1.9223   -0.2019    0.0000 C   0  0
   -2.6368    0.2106    0.0000 C   0  0
   -3.3513   -0.2019    0.0000 C   0  0
   -3.3513   -1.0269    0.0000 C   0  0
   -2.6368   -1.4394    0.0000 C   0  0
   -1.9223   -1.0269    0.0000 C   0  0
   -4.0657   -1.4394    0.0000 F   0  0
    1.2209   -0.9759    0.0000 O   0  0
    0.5900   -0.9510    0.0000 O   0  0
    3.0865    1.0225    0.0000 C   0  0
    3.8010    1.4350    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8 20  1  0
 20  9  2  0
  9 10  1  0
  6 10  2  0
  5  6  1  0
  4  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 14 17  1  0
  2 11  1  0
  5 18  2  0
  5 19  2  0
 20 21  1  0
M  END

><pIC50 value against TTDR00538>
5.19314197048118

><pIC50 value against TTDS00249>
5.08724669632868

$$$$

  CDK    9/16/09,9:56

 34 38  0  0  0  0  0  0  0  0999 V2000
   -5.1145  -26.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304  -26.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459  -25.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327  -24.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166  -25.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208  -25.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002  -25.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751  -25.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902  -26.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902  -24.9146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055  -25.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080  -25.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026  -26.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163  -25.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148  -25.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036  -24.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970  -23.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998  -23.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212  -23.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236  -23.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011  -22.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704  -22.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711  -22.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446  -21.4214    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4033  -22.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205  -22.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278  -23.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177  -23.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247  -24.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436  -25.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566  -24.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461  -23.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763  -25.0487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854  -24.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 34  1  6  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.85387196432176

><pIC50 value against TTDS00249>
7.95860731484177

$$$$

          08180812482D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.1378  -10.7923    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5816  -10.3789    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5784   -9.5478    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1398   -9.1389    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8508  -10.3794    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8494   -9.5502    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6373   -9.2921    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1261   -9.9627    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6398  -10.6343    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0337   -8.5685    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8585   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2548   -7.8265    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1430   -8.3139    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5699   -7.8987    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2836   -8.3120    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9961   -7.8974    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9932   -7.0715    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2722   -6.6619    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5628   -7.0788    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7056   -6.6552    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4223   -7.0640    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1345   -6.6477    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8491   -7.0589    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5610   -6.6433    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5572   -5.8176    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8355   -5.4089    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1266   -5.8268    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2661   -5.8369    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.0796   -7.8080    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4761   -7.0844    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0494   -6.3809    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4423   -5.6595    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2673   -5.6368    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6980   -6.3416    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3035   -7.0693    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9  5  1  0     0  0
 17 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  1  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  4 13  1  0     0  0
 18 28  1  0     0  0
  2  3  1  0     0  0
 12 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.79588001734407

><pIC50 value against TTDS00249>
9

$$$$

  SciTegic06011109532D

 39 43  0  0  0  0            999 V2000
   14.0416  -20.3089    0.0000 C   0  0
   14.0423  -21.1384    0.0000 C   0  0
   14.7605  -21.5486    0.0000 N   0  0
   15.4784  -21.1346    0.0000 C   0  0
   15.4736  -20.3020    0.0000 N   0  0
   14.7549  -19.8914    0.0000 C   0  0
   14.7505  -19.0638    0.0000 N   0  0
   15.4656  -18.6483    0.0000 C   0  0
   16.1805  -19.0596    0.0000 C   0  0
   16.8952  -18.6448    0.0000 C   0  0
   16.8913  -17.8163    0.0000 C   0  0
   16.1667  -17.4044    0.0000 C   0  0
   15.4550  -17.8257    0.0000 C   0  0
   17.6145  -19.0530    0.0000 Cl  0  0
   17.6058  -17.3957    0.0000 O   0  0
   18.3259  -17.8068    0.0000 C   0  0
   19.0363  -17.3862    0.0000 C   0  0
   19.7543  -17.7999    0.0000 C   0  0
   20.4684  -17.3800    0.0000 C   0  0
   20.4634  -16.5515    0.0000 C   0  0
   19.7384  -16.1447    0.0000 C   0  0
   19.0272  -16.5628    0.0000 C   0  0
   21.1882  -17.7915    0.0000 F   0  0
   13.3304  -21.5521    0.0000 C   0  0
   13.3271  -19.8997    0.0000 C   0  0
   12.6153  -20.3139    0.0000 C   0  0
   11.9007  -19.9046    0.0000 C   0  0
   11.9025  -19.0838    0.0000 C   0  0
   11.1887  -18.6746    0.0000 C   0  0
   10.4760  -19.0889    0.0000 C   0  0
   10.4815  -19.9165    0.0000 C   0  0
   11.1959  -20.3221    0.0000 C   0  0
    9.7609  -18.6805    0.0000 C   0  0
    9.7569  -17.8570    0.0000 N   0  0
   10.4699  -17.4483    0.0000 C   0  0
   10.4679  -16.6284    0.0000 C   0  0
    9.7546  -16.2162    0.0000 O   0  0
    9.0417  -16.6302    0.0000 C   0  0
    9.0420  -17.4563    0.0000 C   0  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 10 14  1  0
 29 30  2  0
  6  7  1  0
 30 31  1  0
 11 15  1  0
 31 32  2  0
 32 27  1  0
  3  4  2  0
 30 33  1  0
 15 16  1  0
 33 34  1  0
 34 35  1  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDR00538>
6.92081875395237

><pIC50 value against TTDS00249>
6.72124639904717

$$$$

          11280715222D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    3.4792   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3375   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -3.4667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9125   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0875   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5 16  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  3  1  0     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  8  3  0     0  0
 15 18  1  0     0  0
 16 12  1  0     0  0
 17 12  2  0     0  0
 18  5  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23 10  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 24  2  0     0  0
 27 23  2  0     0  0
  5  9  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.21467016498923

><pIC50 value against TTDS00249>
5.21467016498923

$$$$

  SciTegic03291108532D

  9  8  0  0  0  0            999 V2000
    0.9903   -0.7802    0.0000 Cd  0  0
    0.2758   -0.3677    0.0000 O   0  0
    1.7047   -0.3677    0.0000 O   0  0
   -1.1531   -0.3677    0.0000 O   0  0
    3.1337   -0.3677    0.0000 O   0  0
   -0.4387   -0.7802    0.0000 C   0  0
    2.4192   -0.7802    0.0000 C   0  0
   -0.4387   -1.6052    0.0000 C   0  0
    2.4192   -1.6052    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  6  1  0
  3  7  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
M  END

><pIC50 value against TTDR00538>
6.61261017366127

><pIC50 value against TTDS00249>
5.92591531097176

$$$$

  SciTegic05231210502D

 27 30  0  0  0  0            999 V2000
    3.5504    1.6194    0.0000 C   0  0
    4.2648    1.2069    0.0000 O   0  0
    4.9793    1.6194    0.0000 C   0  0
    4.9793    2.4444    0.0000 C   0  0
    5.6938    2.8569    0.0000 C   0  0
    6.4083    2.4444    0.0000 C   0  0
    7.1227    2.8569    0.0000 N   0  0
    7.8372    2.4444    0.0000 C   0  0
    7.8372    1.6194    0.0000 N   0  0
    7.1227    1.2069    0.0000 C   0  0
    7.1227    0.3819    0.0000 N   0  0
    6.4083   -0.0306    0.0000 C   0  0
    6.4083   -0.8556    0.0000 C   0  0
    5.6938   -1.2681    0.0000 C   0  0
    4.9793   -0.8556    0.0000 C   0  0
    4.2648   -1.2681    0.0000 O   0  0
    4.2648   -2.0931    0.0000 C   0  0
    3.5504   -2.5056    0.0000 C   0  0
    3.5504   -3.3306    0.0000 C   0  0
    2.8359   -3.7431    0.0000 C   0  0
    2.1214   -3.3306    0.0000 C   0  0
    2.1214   -2.5056    0.0000 C   0  0
    2.8359   -2.0931    0.0000 C   0  0
    4.9793   -0.0306    0.0000 C   0  0
    5.6938    0.3819    0.0000 C   0  0
    6.4083    1.6194    0.0000 C   0  0
    5.6938    1.2069    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 15 24  1  0
 24 25  2  0
 12 25  1  0
 10 26  1  0
  6 26  1  0
 26 27  2  0
  3 27  1  0
M  END

><pIC50 value against TTDR00538>
7.17

><pIC50 value against TTDS00249>
6.51004152057517

$$$$

          11280715422D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.3083   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0000   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3708   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7500   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0583   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    2.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7458   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750    2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4333   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.6083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0417    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8083   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3833   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1208   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8083   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17 30  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 29  1  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 22  2  0     0  0
 25 17  2  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 28 14  2  0     0  0
 29 32  2  0     0  0
 30 23  1  0     0  0
 31 15  1  0     0  0
 32 19  1  0     0  0
 33 35  1  0     0  0
 34 12  1  0     0  0
 35 24  1  0     0  0
 36 33  1  0     0  0
 37 33  1  0     0  0
 38 34  1  0     0  0
 39 38  1  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 20 15  2  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.63827216398241

><pIC50 value against TTDS00249>
7.20760831050175

$$$$

          11280715462D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.2042   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -3.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6042   -0.3792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.0417   -1.2042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0667   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4917   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  4  2  0     0  0
  9  6  2  0     0  0
 10  7  2  0     0  0
 11 15  1  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14 16  2  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 18  2  0     0  0
 20 11  2  0     0  0
 21 12  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24 10  1  0     0  0
 25 17  2  0     0  0
 26 27  1  0     0  0
 27 19  1  0     0  0
 28 26  1  0     0  0
 29 26  1  0     0  0
 12 14  1  0     0  0
 21 25  1  0     0  0
  9 10  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9.95860731484177

><pIC50 value against TTDS00249>
7.30102999566398

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
   -4.3931   -6.7791    0.0000 C   0  0
   -4.3943   -7.6065    0.0000 C   0  0
   -3.6794   -8.0194    0.0000 C   0  0
   -2.9630   -7.6060    0.0000 C   0  0
   -2.9659   -6.7755    0.0000 C   0  0
   -3.6812   -6.3664    0.0000 C   0  0
   -2.2514   -8.0200    0.0000 C   0  0
   -2.2792   -8.8449    0.0000 N   0  0
   -1.5034   -9.1257    0.0000 N   0  0
   -0.9967   -8.4746    0.0000 C   0  0
   -1.4593   -7.7916    0.0000 C   0  0
   -0.1731   -8.5003    0.0000 C   0  0
    0.2149   -9.2296    0.0000 C   0  0
    1.0387   -9.2571    0.0000 C   0  0
    1.4754   -8.5562    0.0000 C   0  0
    1.0823   -7.8259    0.0000 C   0  0
    0.2598   -7.8020    0.0000 C   0  0
   -1.2794   -9.9198    0.0000 C   0  0
   -1.7861  -10.5708    0.0000 N   0  0
   -1.3235  -11.2540    0.0000 C   0  0
   -0.5308  -11.0251    0.0000 C   0  0
   -0.5036  -10.2006    0.0000 S   0  0
   -1.6043  -12.0297    0.0000 O   0  0
   -5.1077   -6.3668    0.0000 Cl  0  0
    2.3000   -8.5823    0.0000 Br  0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.64206515299955

><pIC50 value against TTDS00249>
5.41566877563247

$$$$

          11280715222D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    1.5417    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5292   -2.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8250   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -1.8792    0.0000 S   0  0  0  0  0  0           0  0  0
    0.1125   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667    0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0333   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0333    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8250   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7 15  1  0     0  0
  8  3  1  0     0  0
  9  5  3  0     0  0
 10 11  1  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16  2  1  0     0  0
 17 13  1  0     0  0
 18  4  2  0     0  0
 19 12  2  0     0  0
 20  4  1  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23 11  2  0     0  0
 24 12  1  0     0  0
 25 17  2  0     0  0
 26 22  1  0     0  0
 27 28  2  0     0  0
 28 25  1  0     0  0
  6  2  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.48148606012211

><pIC50 value against TTDS00249>
5.48148606012211

$$$$

  SciTegic          2D

 31 35  0  0  0  0            999 V2000
    7.5658    7.0125    0.0000 F   0  0
    7.5658    6.1875    0.0000 C   0  0
    8.2802    5.7750    0.0000 C   0  0
    8.2802    4.9500    0.0000 C   0  0
    7.5658    4.5375    0.0000 C   0  0
    6.8513    4.9500    0.0000 C   0  0
    6.1368    4.5375    0.0000 C   0  0
    6.1368    3.7125    0.0000 O   0  0
    5.4223    3.3000    0.0000 C   0  0
    5.4223    2.4750    0.0000 C   0  0
    4.7079    2.0625    0.0000 C   0  0
    3.9934    2.4750    0.0000 C   0  0
    3.2789    2.0625    0.0000 N   0  0
    3.2789    1.2375    0.0000 C   0  0
    3.9934    0.8250    0.0000 N   0  0
    3.9934    0.0000    0.0000 C   0  0
    3.2789   -0.4125    0.0000 N   0  0
    2.5645    0.0000    0.0000 C   0  0
    1.7798   -0.2549    0.0000 S   0  0
    1.2949    0.4125    0.0000 C   0  0
    1.7798    1.0799    0.0000 C   0  0
    2.5645    0.8250    0.0000 C   0  0
    0.4699    0.4125    0.0000 C   0  0
   -0.0150   -0.2549    0.0000 C   0  0
   -0.7996    0.0000    0.0000 C   0  0
   -0.7996    0.8250    0.0000 C   0  0
   -0.0150    1.0799    0.0000 S   0  0
    3.9934    3.3000    0.0000 C   0  0
    4.7079    3.7125    0.0000 C   0  0
    4.7079    4.5375    0.0000 Cl  0  0
    6.8513    5.7750    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 14 22  2  0
 18 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 23 27  1  0
 12 28  1  0
 28 29  2  0
  9 29  1  0
 29 30  1  0
  6 31  2  0
  2 31  1  0
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00249>
7.36653154442041

$$$$

  SciTegic01091215432D

 22 23  0  0  0  0            999 V2000
   -0.2107    0.1610    0.0000 C   0  0
   -0.9251   -0.2515    0.0000 C   0  0
   -0.2107    0.9860    0.0000 O   0  0
    0.5038   -0.2515    0.0000 N   0  0
    1.2183    0.1610    0.0000 S   0  0
    1.9328   -0.2515    0.0000 C   0  0
    2.6472    0.1610    0.0000 C   0  0
    3.3617   -0.2515    0.0000 C   0  0
    3.3617   -1.0765    0.0000 C   0  0
    2.6472   -1.4890    0.0000 C   0  0
    1.9328   -1.0765    0.0000 C   0  0
   -1.7258    0.9815    0.0000 C   0  0
   -2.5328    1.1530    0.0000 N   0  0
   -2.9453    0.4386    0.0000 C   0  0
   -2.3933   -0.1745    0.0000 C   0  0
   -1.6396    0.1610    0.0000 N   0  0
   -2.5648   -0.9815    0.0000 N   0  3
   -1.9517   -1.5335    0.0000 O   0  0
   -3.3617   -1.1950    0.0000 O   0  5
   -1.1127    1.5335    0.0000 C   0  0
    0.8058    0.8755    0.0000 O   0  0
    1.4318    0.9579    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  5  6  1  0
  4  5  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 12 16  1  0
 17 18  2  0
 17 19  1  0
 15 17  1  0
 12 20  1  0
  2 16  1  0
  5 21  2  0
  5 22  2  0
M  CHG  2  17   1  19  -1
M  END

><pIC50 value against TTDR00538>
5.53165266958784

><pIC50 value against TTDS00249>
5.37571790416433

$$$$

  Mrv0541 04051115152D          

 21 22  0  0  0  0            999 V2000
    0.6857    2.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    2.8919    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    0.4169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -0.4081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -0.4081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -2.0581    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -2.0581    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 20 12  2  0  0  0  0
 13 12  1  0  0  0  0
 15 13  2  0  0  0  0
 13 14  1  0  0  0  0
 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
6.1257501772216

><pIC50 value against TTDS00249>
5.4790189185807

$$$$

          11280715512D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -3.6014   -6.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6026   -7.2482    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8878   -7.6610    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1713   -7.2477    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1742   -6.4172    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8896   -6.0080    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4562   -7.6591    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3174   -7.6601    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.7424   -7.2454    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0273   -7.6568    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0307   -8.4803    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6836   -8.8916    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3984   -8.4779    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3945   -7.6486    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6796   -7.2410    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7457   -8.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1141   -8.8883    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1165   -9.7133    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4017  -10.1258    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4037  -10.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1199  -11.3612    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8300  -10.1194    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8349  -10.9399    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5419   -9.7025    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -9.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6833   -9.2783    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3953   -8.8624    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3912   -8.0361    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6691   -7.6276    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9600   -8.0459    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1119   -9.2712    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8243   -8.8551    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5408   -9.2640    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2532   -8.8478    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5450  -10.0889    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9697   -9.2567    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 10  1  0     0  0
 28 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
 11 16  1  0     0  0
 33 34  1  0     0  0
  2  8  1  0     0  0
 34 35  1  0     0  0
 13 17  1  0     0  0
 34 36  2  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.63827216398241

><pIC50 value against TTDS00249>
7.16115090926274

$$$$

          11280715192D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    0.8667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -5.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9875   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.0292    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.7000   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7083   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 14  2  0     0  0
 26 24  2  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 12  7  1  0     0  0
  4 13  1  0     0  0
 26 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.17069622716898

><pIC50 value against TTDS00249>
5.17069622716898

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   -0.3338  -20.0006    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3831  -19.5870    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3803  -18.7559    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3356  -18.3464    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0492  -19.5875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0480  -18.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8321  -18.5064    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3181  -19.1731    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8341  -19.8412    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3394  -17.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3737  -17.1048    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0883  -17.5191    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0757  -15.8679    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3660  -16.2857    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7975  -16.2772    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8003  -17.0995    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5833  -17.3511    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0644  -16.6841    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5788  -16.0205    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8312  -15.2344    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6382  -15.0600    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1876  -15.6735    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9939  -15.4995    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2470  -14.7128    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6876  -14.0997    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8834  -14.2768    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5482  -16.1115    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0860  -17.7209    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8933  -17.5479    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1490  -16.7640    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9524  -16.5899    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5091  -17.2000    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2568  -17.9872    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4477  -18.1641    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3158  -17.0241    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5667  -16.2375    0.0000 N   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
  6  7  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.45593195564972

><pIC50 value against TTDS00249>
7.42021640338319

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.0167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1000   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -0.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0167   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0583   -0.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -0.1167    0.0000 Br  0  0  0  0  0  0           0  0  0
   -4.1833   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  7  1  0     0  0
  5  4  3  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 19  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19  5  1  0     0  0
 20 16  1  0     0  0
 21 14  2  0     0  0
 22 20  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 26  2  0     0  0
 26 15  1  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 28  1  0     0  0
 11  8  1  0     0  0
 21 18  1  0     0  0
 27 20  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.24412514432751

><pIC50 value against TTDS00249>
7.13667713987954

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   10.6036  -11.6278    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5412  -10.2920    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0872  -10.9825    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3383  -10.5105    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3755  -11.3372    0.0000 N   0  0  3  0  0  0           0  0  0
   12.1088  -11.7166    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8055  -11.2704    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7642  -10.4407    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0304  -10.0651    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2499   -9.5201    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9897   -9.2411    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6831   -8.7938    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4178   -9.1749    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3313   -7.5271    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6416   -7.9759    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0719   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1074   -8.7256    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8997   -8.9459    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3539   -8.2603    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8423   -7.6166    0.0000 N   0  0  3  0  0  0           0  0  0
   15.0632   -6.8217    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8620   -6.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4384   -7.2052    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2366   -6.9995    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4581   -6.2039    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8752   -5.6140    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0792   -5.8227    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8143   -7.5886    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4358   -9.3864    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9130  -10.0245    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0989   -9.8909    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5760  -10.5291    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7620  -10.3954    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2392  -11.0336    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4707   -9.6235    0.0000 C   0  0  0  0  0  0           0  0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 30 31  1  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 15 12  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.20760831050175

><pIC50 value against TTDS00249>
6.2518119729938

$$$$

  SciTegic02291217272D

 33 36  0  0  0  0            999 V2000
   -2.5014   -1.8416    0.0000 N   0  0
   -2.5026   -2.6690    0.0000 C   0  0
   -1.7878   -3.0819    0.0000 N   0  0
   -1.0713   -2.6685    0.0000 C   0  0
   -1.0742   -1.8380    0.0000 C   0  0
   -1.7896   -1.4289    0.0000 C   0  0
   -1.7920   -0.6039    0.0000 N   0  0
   -0.3562   -3.0799    0.0000 O   0  0
    0.3576   -2.6663    0.0000 C   0  0
    1.0694   -3.0781    0.0000 C   0  0
    1.7827   -2.6652    0.0000 C   0  0
    1.7819   -1.8393    0.0000 C   0  0
    1.0617   -1.4281    0.0000 C   0  0
    0.3513   -1.8434    0.0000 C   0  0
    1.0575   -0.6031    0.0000 N   0  3
    0.3394   -0.1895    0.0000 O   0  0
    1.7683   -0.1822    0.0000 O   0  5
   -2.5077   -0.1935    0.0000 C   0  0
   -2.5068    0.6308    0.0000 C   0  0
   -3.2217    1.0410    0.0000 C   0  0
   -3.9359    0.6264    0.0000 C   0  0
   -3.9308   -0.2029    0.0000 C   0  0
   -3.2154   -0.6095    0.0000 C   0  0
   -4.6426   -0.6200    0.0000 Cl  0  0
   -4.6522    1.0358    0.0000 O   0  0
   -4.6557    1.8608    0.0000 C   0  0
   -3.9430    2.2763    0.0000 C   0  0
   -3.2254    1.8645    0.0000 C   0  0
   -2.5132    2.2794    0.0000 C   0  0
   -2.5163    3.1053    0.0000 C   0  0
   -3.2376    3.5145    0.0000 C   0  0
   -3.9468    3.0972    0.0000 C   0  0
   -1.7972    1.8696    0.0000 F   0  0
  4  8  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  5  6  2  0
 22 24  1  0
 11 12  2  0
 21 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  2  0
 28 29  1  0
 14  9  1  0
 29 30  2  0
  6  7  1  0
 30 31  1  0
 13 15  1  0
 31 32  2  0
 32 27  1  0
  3  4  2  0
 29 33  1  0
M  CHG  2  15   1  17  -1
M  END

><pIC50 value against TTDR00538>
5.9193735130782

><pIC50 value against TTDS00249>
5.61600521055827

$$$$

          11280715232D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -1.2708   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042    0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5500   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -2.5167    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.6958   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6958    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  9  3  0     0  0
  6  8  3  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 17  2  0     0  0
 20 17  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  4 12  1  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.60205999132796

><pIC50 value against TTDS00249>
5.60205999132796

$$$$

          11280715212D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    2.5292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -1.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8208   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.0542    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 11  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  6  3  0     0  0
  8  2  1  0     0  0
  9 12  1  0     0  0
 10  2  2  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 14  2  0     0  0
 17  9  2  0     0  0
 18 15  2  0     0  0
 19  8  2  0     0  0
 20 16  1  0     0  0
 21 13  2  0     0  0
 22 20  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
  8  4  1  0     0  0
 19 21  1  0     0  0
 20 26  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.79048498545737

><pIC50 value against TTDS00249>
5.34678748622466

$$$$

  SciTegic01161211233D

 43 49  0  0  0  0            999 V2000
   10.9944  -17.9125    0.0000 N   0  0
   10.9932  -18.7398    0.0000 C   0  0
   11.7081  -19.1527    0.0000 N   0  0
   11.7063  -17.4997    0.0000 C   0  0
   12.4216  -17.9088    0.0000 C   0  0
   12.4265  -18.7399    0.0000 C   0  0
   13.2184  -18.9921    0.0000 N   0  0
   13.7030  -18.3168    0.0000 N   0  0
   13.2105  -17.6475    0.0000 C   0  0
   11.7038  -16.6747    0.0000 N   0  0
   13.4587  -16.8658    0.0000 C   0  0
   14.2660  -16.6906    0.0000 C   0  0
   13.1510  -15.4744    0.0000 C   0  0
   12.9043  -16.2594    0.0000 C   0  0
   13.4757  -19.7729    0.0000 C   0  0  2  0  0  0
   12.9251  -20.3886    0.0000 C   0  0
   13.1816  -21.1689    0.0000 C   0  0
   13.9890  -21.3400    0.0000 C   0  0  2  0  0  0
   14.5396  -20.7243    0.0000 C   0  0
   14.2827  -19.9375    0.0000 C   0  0
   14.2448  -22.1186    0.0000 N   0  0
   13.6919  -22.7322    0.0000 C   0  0
   13.9455  -23.5135    0.0000 C   0  0
   14.7522  -23.6876    0.0000 N   0  0
   15.3051  -23.0740    0.0000 C   0  0
   15.0512  -22.2863    0.0000 C   0  0
   13.9605  -15.2946    0.0000 C   0  0
   14.5111  -15.9044    0.0000 C   0  0
   15.2612  -15.5692    0.0000 N   0  0
   15.1742  -14.7522    0.0000 C   0  0
   14.3704  -14.5826    0.0000 N   0  0
   15.7865  -14.1993    0.0000 C   0  0
   16.5715  -14.4531    0.0000 C   0  0
   16.7404  -15.2586    0.0000 C   0  0
   17.5245  -15.5125    0.0000 C   0  0
   18.1378  -14.9594    0.0000 C   0  0
   17.9616  -14.1490    0.0000 C   0  0
   17.1777  -13.8989    0.0000 C   0  0
   17.0010  -13.0930    0.0000 O   0  0
   17.6105  -12.5370    0.0000 C   0  0
   15.0058  -24.4727    0.0000 C   0  0
   14.4527  -25.0848    0.0000 C   0  0
   15.8125  -24.6456    0.0000 O   0  0
 19 20  1  0
 15  7  1  6
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
 16 17  1  0
 24 41  1  0
 17 18  1  0
 41 42  1  0
 18 19  1  0
 41 43  2  0
M  END

><pIC50 value against TTDR00538>
6.12959609472097

><pIC50 value against TTDS00249>
7.22914798835786

$$$$

  CDK    9/16/09,10:0

 35 39  0  0  0  0  0  0  0  0999 V2000
   -0.3499  -15.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512  -15.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618  -16.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598  -14.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560  -13.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605  -13.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600  -12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756  -12.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892  -12.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826  -13.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665  -13.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060  -12.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181  -12.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350  -12.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352  -11.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513  -10.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643  -11.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567  -12.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401  -12.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672  -12.5843    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936  -13.7992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0785  -15.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790  -15.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670  -16.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535  -15.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662  -14.7538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808  -15.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661  -16.0856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506  -15.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501  -15.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652  -14.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185  -16.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719  -15.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397  -16.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931  -16.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.22184874961636

><pIC50 value against TTDS00249>
7.16749108729376

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
   14.3152    0.2334    0.0000 N   0  0
   14.3141   -0.5940    0.0000 C   0  0
   15.0289   -1.0069    0.0000 N   0  0
   15.0271    0.6461    0.0000 C   0  0
   15.7425    0.2370    0.0000 C   0  0
   15.7427   -0.5894    0.0000 C   0  0
   16.5288   -0.8446    0.0000 N   0  0
   17.0145   -0.1758    0.0000 C   0  0
   16.5284    0.4926    0.0000 N   0  0
   15.0246    1.4711    0.0000 N   0  0
   14.3089    1.8815    0.0000 C   0  0
   14.3098    2.7058    0.0000 C   0  0
   13.5950    3.1160    0.0000 C   0  0
   12.8807    2.7014    0.0000 C   0  0
   12.8859    1.8721    0.0000 C   0  0
   13.6013    1.4655    0.0000 C   0  0
   13.6006   -1.0076    0.0000 N   0  0
   12.8866   -0.5923    0.0000 C   0  0
   12.1739   -1.0007    0.0000 C   0  0
   12.1690   -1.8261    0.0000 O   0  0
   12.8830   -2.2413    0.0000 C   0  0
   13.6019   -1.8313    0.0000 C   0  0
   12.1645    3.1108    0.0000 S   0  0
   11.4518    2.6952    0.0000 N   0  0
   11.5750    3.7000    0.0000 O   0  0
   12.5708    3.8292    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
 17 18  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 17  1  0
  5  6  1  0
 14 23  1  0
 10 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  2  0
 23 26  2  0
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00249>
5

$$$$

          11280715422D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   -0.8458   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1458   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2833   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4208    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    0.4958    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -5.8583   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2000    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 19  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13 12  3  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 17  1  0     0  0
 17 20  2  0     0  0
 18  7  2  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21 25  1  0     0  0
 22 21  1  0     0  0
 23  3  2  0     0  0
 24  8  2  0     0  0
 25 28  2  0     0  0
 26 16  1  0     0  0
 27  8  1  0     0  0
 28 20  1  0     0  0
 29 22  1  0     0  0
 30 14  1  0     0  0
 31 29  1  0     0  0
 32 30  1  0     0  0
 33 31  2  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 34  2  0     0  0
 38 37  1  0     0  0
 14  9  1  0     0  0
 18  5  1  0     0  0
 21 16  2  0     0  0
 38 36  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.92408823851722

><pIC50 value against TTDS00249>
5.42239332263746

$$$$

          05080814032D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    6.6709   -3.2585    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6086   -1.9227    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1546   -2.6133    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4056   -2.1411    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4428   -2.9679    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1762   -3.3473    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8728   -2.9010    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8316   -2.0714    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0977   -1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3173   -1.1508    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0570   -0.8717    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7504   -0.4246    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4851   -0.8056    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3986    0.8422    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7089    0.3934    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1392    0.4651    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1747   -0.3564    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9670   -0.5765    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4212    0.1089    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9096    0.7526    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1304    1.5475    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9293    1.7537    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5057    1.1641    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3038    1.3697    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5254    2.1653    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9425    2.7553    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1465    2.5465    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8815    0.7807    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5032   -1.0171    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9804   -1.6553    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1662   -1.5216    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6434   -2.1597    0.0000 N   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 30 31  1  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.04575749056067

><pIC50 value against TTDS00249>
7.04575749056067

$$$$

  CDK    9/16/09,9:49

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0441   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.5891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -2.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862    0.5092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   -1.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -1.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    0.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    1.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    2.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394    2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDS00249>
7.92081875395237

$$$$

  SciTegic01091215432D

 20 21  0  0  0  0            999 V2000
   -0.4934   -0.2019    0.0000 C   0  0
   -1.2078    0.2106    0.0000 C   0  0
   -0.4934   -1.0269    0.0000 O   0  0
    0.2211    0.2106    0.0000 N   0  0
    0.9356   -0.2019    0.0000 S   0  0
    1.6526    0.2063    0.0000 C   0  0
    1.6576    1.0312    0.0000 C   0  0
    2.3746    1.4394    0.0000 C   0  0
    3.0865    1.0225    0.0000 C   0  0
    3.0815    0.1975    0.0000 C   0  0
    2.3645   -0.2106    0.0000 C   0  0
   -1.9223   -0.2019    0.0000 C   0  0
   -2.6368    0.2106    0.0000 C   0  0
   -3.3513   -0.2019    0.0000 C   0  0
   -3.3513   -1.0269    0.0000 C   0  0
   -2.6368   -1.4394    0.0000 C   0  0
   -1.9223   -1.0269    0.0000 C   0  0
   -4.0657   -1.4394    0.0000 F   0  0
    1.2209   -0.9759    0.0000 O   0  0
    0.5900   -0.9510    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  5  6  1  0
  4  5  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 15 18  1  0
  2 12  1  0
  5 19  2  0
  5 20  2  0
M  END

><pIC50 value against TTDR00538>
5.17134010346468

><pIC50 value against TTDS00249>
5.07520400420209

$$$$

  SciTegic01161211212D

 41 47  0  0  0  0            999 V2000
    6.1457   -4.0917    0.0000 N   0  0
    5.4306   -3.6792    0.0000 C   0  0
    4.7159   -4.0921    0.0000 O   0  0
    5.4305   -2.8537    0.0000 C   0  0
    6.1454   -2.4407    0.0000 C   0  0
    6.8590   -2.8544    0.0000 C   0  0
    7.5733   -2.4422    0.0000 C   0  0
    7.5735   -1.6157    0.0000 C   0  0
    6.8535   -1.2033    0.0000 C   0  0
    6.1421   -1.6180    0.0000 C   0  0
    5.4017   -5.2708    0.0000 C   0  0
    5.3757   -6.0982    0.0000 C   0  0
    6.0782   -6.5326    0.0000 C   0  0
    6.8072   -6.1408    0.0000 C   0  0
    6.8293   -5.3100    0.0000 C   0  0
    6.1261   -4.8794    0.0000 C   0  0
    7.5106   -6.5712    0.0000 C   0  0
    7.5292   -7.3973    0.0000 C   0  0
    8.2894   -6.2982    0.0000 N   0  0
    8.7901   -6.9545    0.0000 C   0  0
    8.3228   -7.6329    0.0000 N   0  0
    8.8235   -8.2870    0.0000 C   0  0
    9.6004   -8.0129    0.0000 C   0  0
    9.5797   -7.1894    0.0000 S   0  0
    6.8234   -7.8224    0.0000 C   0  0
    6.1011   -7.4207    0.0000 C   0  0
    5.3940   -7.8453    0.0000 C   0  0
    6.8393   -8.6444    0.0000 N   0  0
    6.1352   -9.0714    0.0000 C   0  0
    5.4043   -8.6723    0.0000 N   0  0
    6.1542   -9.8963    0.0000 N   0  0
    5.4467  -10.3221    0.0000 C   0  0
    4.7293   -9.9195    0.0000 C   0  0
    4.0224  -10.3444    0.0000 C   0  0
    5.4679  -11.1432    0.0000 C   0  0
    4.7664  -11.5712    0.0000 C   0  0
    4.0411  -11.1696    0.0000 C   0  0
    3.3345  -11.5946    0.0000 C   0  0
    3.3471  -12.4230    0.0000 N   0  0
    4.0725  -12.8246    0.0000 C   0  0
    4.7852  -12.3978    0.0000 C   0  0
  9 10  2  0
 10  5  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 29 30  1  0
 20 19  2  0
 19 17  1  0
 14 17  1  0
 20 21  1  0
 14 15  1  0
 12 13  1  0
 29 31  1  0
 15 16  2  0
 31 32  1  0
 16 11  1  0
 32 33  2  0
 17 18  2  0
 33 34  1  0
 34 37  2  0
 21 22  1  0
 36 35  2  0
 35 32  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 11 12  2  0
 13 14  2  0
 25 26  2  0
 36 37  1  0
 26 27  1  0
 27 30  2  0
 18 21  1  0
 29 28  2  0
 28 25  1  0
 18 25  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 16  1  1  0
M  END

><pIC50 value against TTDR00538>
6

><pIC50 value against TTDS00249>
7.25963731050576

$$$$

  SciTegic01161211242D

 39 44  0  0  0  0            999 V2000
   -0.7340  -20.2244    0.0000 N   0  0
   -0.0426  -19.7820    0.0000 C   0  0
   -0.0827  -18.9580    0.0000 N   0  0
   -0.8140  -18.5763    0.0000 C   0  0
   -1.4650  -19.8511    0.0000 C   0  0
   -1.5052  -19.0225    0.0000 C   0  0
   -2.3057  -18.8046    0.0000 C   0  0
   -2.7603  -19.4986    0.0000 C   0  0
   -2.2406  -20.1453    0.0000 N   0  0
   -0.8521  -17.7522    0.0000 N   0  0
   -0.1574  -17.3072    0.0000 C   0  0
    0.5734  -17.6887    0.0000 C   0  0
    0.4922  -16.0407    0.0000 C   0  0
   -0.1990  -16.4872    0.0000 C   0  0
    1.2300  -16.4194    0.0000 C   0  0
    1.2673  -17.2426    0.0000 C   0  0
    2.0617  -17.4616    0.0000 C   0  0
    2.5155  -16.7736    0.0000 N   0  0
    2.0014  -16.1296    0.0000 N   0  0
    2.2205  -15.3343    0.0000 C   0  0
    3.0189  -15.1264    0.0000 C   0  0
    3.5985  -15.7174    0.0000 C   0  0
    4.3962  -15.5100    0.0000 C   0  0
    4.6160  -14.7139    0.0000 C   0  0
    4.0319  -14.1253    0.0000 C   0  0
    3.2364  -14.3357    0.0000 C   0  0
   -3.5843  -19.5386    0.0000 N   0  0
   -3.9617  -20.2723    0.0000 C   0  0
   -4.7857  -20.3123    0.0000 O   0  0
   -3.5150  -20.9659    0.0000 O   0  0
   -2.5983  -18.0332    0.0000 C   0  0
   -2.0766  -17.3941    0.0000 C   0  0
   -5.1631  -21.0459    0.0000 C   0  0  2  0  0  0
   -5.9880  -21.0846    0.0000 C   0  0
   -6.3678  -21.8141    0.0000 C   0  0
   -5.9223  -22.5103    0.0000 C   0  0  2  0  0  0
   -5.0972  -22.4723    0.0000 C   0  0
   -4.7153  -21.7380    0.0000 C   0  0
   -6.3059  -23.2425    0.0000 N   0  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  3  4  2  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
 12 16  1  0
  8 27  1  0
  6  4  1  0
 27 28  1  0
 15 13  1  0
 28 29  1  0
  5  1  1  0
 28 30  2  0
 13 14  2  0
  7 31  1  0
 14 11  1  0
 31 32  1  0
 15 16  2  0
 33 29  1  1
 33 34  1  0
  1  2  2  0
  2  3  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 16 17  1  0
 36 39  1  6
M  END

><pIC50 value against TTDR00538>
7.63827216398241

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  SciTegic06011109532D

 33 36  0  0  0  0            999 V2000
   -2.3346  -23.2046    0.0000 C   0  0
   -3.0355  -23.6338    0.0000 N   0  0
   -3.7539  -23.2379    0.0000 C   0  0
   -4.4528  -23.6637    0.0000 C   0  0
   -4.4357  -24.4859    0.0000 O   0  0
   -3.7134  -24.8804    0.0000 C   0  0
   -3.0085  -24.4528    0.0000 C   0  0
   -0.1943  -24.4385    0.0000 C   0  0
   -0.1936  -25.2665    0.0000 C   0  0
    0.5232  -25.6758    0.0000 N   0  0
    1.2398  -25.2627    0.0000 C   0  0
    1.2350  -24.4316    0.0000 N   0  0
    0.5177  -24.0217    0.0000 C   0  0
    0.5133  -23.1957    0.0000 N   0  0
    1.2270  -22.7809    0.0000 C   0  0
    1.9406  -23.1915    0.0000 C   0  0
    2.6539  -22.7774    0.0000 C   0  0
    2.6500  -21.9505    0.0000 C   0  0
    1.9268  -21.5394    0.0000 C   0  0
    1.2165  -21.9599    0.0000 C   0  0
    3.3718  -23.1850    0.0000 Cl  0  0
    3.3632  -21.5307    0.0000 O   0  0
    4.0819  -21.9411    0.0000 C   0  0
    4.7909  -21.5212    0.0000 C   0  0
    5.5077  -21.9343    0.0000 C   0  0
    6.2204  -21.5152    0.0000 C   0  0
    6.2154  -20.6881    0.0000 C   0  0
    5.4917  -20.2822    0.0000 C   0  0
    4.7819  -20.6995    0.0000 C   0  0
    6.9388  -21.9258    0.0000 F   0  0
   -0.9042  -25.6794    0.0000 C   0  0
   -0.9075  -24.0300    0.0000 C   0  0
   -1.6231  -23.6161    0.0000 C   0  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
  1  2  1  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  2  7  1  0
 17 21  1  0
 10 11  2  0
 18 22  1  0
  3  4  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
 12 13  2  0
 25 26  1  0
 13  8  1  0
 26 27  2  0
  5  6  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
  6  7  1  0
 26 30  1  0
 14 15  1  0
  9 31  1  0
  2  3  1  0
  8 32  1  0
 15 16  2  0
 32 33  3  0
 33  1  1  0
M  END

><pIC50 value against TTDR00538>
5.3840499483436

><pIC50 value against TTDS00249>
5.26921772433361

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    2.3917   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3125   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9125   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -2.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -1.2750    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.7708   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 15  1  0     0  0
 19 11  2  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 14  1  0     0  0
 23 24  2  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
  8  6  1  0     0  0
 19 17  1  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.13667713987954

><pIC50 value against TTDS00249>
5.93404701968613

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
   -4.4889   -5.8750    0.0000 C   0  0
   -4.4901   -6.7023    0.0000 C   0  0
   -3.7753   -7.1152    0.0000 C   0  0
   -3.0588   -6.7019    0.0000 C   0  0
   -3.0617   -5.8713    0.0000 C   0  0
   -3.7771   -5.4622    0.0000 C   0  0
   -2.3473   -7.1158    0.0000 C   0  0
   -2.3750   -7.9407    0.0000 N   0  0
   -1.5993   -8.2215    0.0000 N   0  0
   -1.0925   -7.5704    0.0000 C   0  0
   -1.5552   -6.8874    0.0000 C   0  0
   -0.2690   -7.5961    0.0000 C   0  0
    0.1191   -8.3254    0.0000 C   0  0
    0.9428   -8.3530    0.0000 C   0  0
    1.3795   -7.6520    0.0000 C   0  0
    0.9865   -6.9218    0.0000 C   0  0
    0.1640   -6.8978    0.0000 C   0  0
   -1.3752   -9.0156    0.0000 C   0  0
   -1.8819   -9.6667    0.0000 N   0  0
   -1.4193  -10.3498    0.0000 C   0  0
   -0.6267  -10.1209    0.0000 C   0  0
   -0.5995   -9.2964    0.0000 S   0  0
   -1.7001  -11.1255    0.0000 O   0  0
   -5.2035   -5.4626    0.0000 C   0  0
    2.2041   -7.6781    0.0000 Br  0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
6.61978875828839

><pIC50 value against TTDS00249>
5.97061622231479

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    9.8563  -27.2110    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7939  -25.8751    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3400  -26.5657    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5911  -26.0936    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6283  -26.9204    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3616  -27.2998    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0583  -26.8535    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0169  -26.0239    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2832  -25.6482    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5027  -25.1033    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2425  -24.8242    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6887  -24.9695    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1658  -25.6077    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3517  -25.4741    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0635  -24.7047    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2534  -24.5698    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7270  -25.2055    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0168  -25.9790    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8329  -26.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9357  -24.3771    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6667  -24.7562    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5803  -23.1084    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8905  -23.5571    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3192  -23.4847    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3635  -24.3057    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1581  -24.5173    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6048  -23.8271    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0864  -23.1891    0.0000 N   0  0  3  0  0  0           0  0  0
   14.2985  -22.3918    0.0000 C   0  0  2  0  0  0           0  0  0
   15.0952  -22.1770    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6750  -22.7618    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4708  -22.5475    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6838  -21.7496    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0946  -21.1659    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3009  -21.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7143  -21.8093    0.0000 C   0  0  0  0  0  0           0  0  0
 14 19  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  9  4  1  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
 21 25  1  0     0  0
  2 10  1  0     0  0
 24 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
 24 25  2  0     0  0
  9 11  1  0     0  0
  4  2  2  0     0  0
 10 12  1  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 14 13  1  6     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
  3  1  2  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
  1  5  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
  8  9  2  0     0  0
 29 36  1  1     0  0
M  END

><pIC50 value against TTDR00538>
6.16115090926275

><pIC50 value against TTDS00249>
6.07058107428571

$$$$

  SciTegic01161211253D

 26 28  0  0  0  0            999 V2000
   -2.9180   -6.3128    0.0000 C   0  0
   -3.3061   -7.0414    0.0000 C   0  0
   -2.8685   -7.7432    0.0000 C   0  0
   -2.0386   -7.7120    0.0000 C   0  0
   -2.0910   -6.2857    0.0000 C   0  0
   -1.6565   -6.9837    0.0000 C   0  0
   -0.8367   -6.9554    0.0000 C   0  0
   -0.4504   -6.2299    0.0000 C   0  0
   -0.8900   -5.5314    0.0000 C   0  0
   -1.7083   -5.5631    0.0000 C   0  0
    0.3743   -6.2521    0.0000 C   0  0
    0.8058   -5.5490    0.0000 C   0  0
    1.6305   -5.5711    0.0000 C   0  0
    2.0237   -6.2964    0.0000 O   0  0
    2.0621   -4.8680    0.0000 O   0  0
    2.8868   -4.8902    0.0000 C   0  0
    3.2799   -5.6154    0.0000 C   0  0
    4.1046   -5.6376    0.0000 N   0  0
    4.5716   -6.3174    0.0000 C   0  0
    5.3628   -6.0836    0.0000 C   0  0
    5.3849   -5.2589    0.0000 N   0  0
    4.6074   -4.9829    0.0000 C   0  0
    4.2958   -7.0949    0.0000 N   0  3
    3.4877   -7.2498    0.0000 O   0  5
    4.8345   -7.7274    0.0000 O   0  0
    4.3736   -4.1917    0.0000 C   0  0
 12 13  1  0
  2  3  2  0
 13 14  2  0
  6  7  1  0
 13 15  1  0
 15 16  1  0
  7  8  2  0
 16 17  1  0
  3  4  1  0
 17 18  1  0
 21 22  2  0
  8  9  1  0
 19 20  2  0
  4  6  2  0
  9 10  2  0
 10  5  1  0
 18 19  1  0
 20 21  1  0
 22 18  1  0
  1  2  1  0
 19 23  1  0
  5  1  2  0
 11 12  2  0
 23 24  1  0
 23 25  2  0
  5  6  1  0
 22 26  1  0
 11  8  1  0
M  CHG  2  23   1  24  -1
M  END

><pIC50 value against TTDR00538>
5.23957751657679

><pIC50 value against TTDS00249>
5.03432802877989

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -1.0922  -29.5858    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0922  -28.2519    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5792  -28.9189    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3483  -27.4662    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3107  -28.5080    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3107  -29.3297    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4066  -29.7448    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1196  -29.3297    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1196  -28.5080    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4066  -28.0929    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4066  -27.2712    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1196  -26.8562    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8327  -27.2712    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8327  -25.6194    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1196  -26.0344    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5457  -26.0344    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5457  -26.8562    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3315  -27.1123    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8142  -26.4453    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3315  -25.7784    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5834  -24.9926    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3980  -24.8643    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9202  -25.5039    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7349  -25.3755    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0275  -24.6075    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5096  -23.9677    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6949  -24.0961    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2528  -26.0153    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.1553  -27.2945    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4092  -26.5109    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2122  -26.3380    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7678  -26.9484    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5146  -27.7347    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7058  -27.9105    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5710  -26.7744    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
  5  2  2  0     0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  2  4  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.16749108729376

><pIC50 value against TTDS00249>
7.20065945054642

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   -1.4699  -25.4812    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4699  -24.1473    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9569  -24.8143    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7260  -23.3615    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6883  -24.4034    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6883  -25.2251    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0289  -25.6401    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7420  -25.2251    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7420  -24.4034    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0289  -23.9883    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0289  -23.1666    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7420  -22.7515    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4550  -23.1666    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4550  -21.5148    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7419  -21.9297    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1680  -21.9297    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1680  -22.7515    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9537  -23.0076    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4365  -22.3406    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9537  -21.6737    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2056  -20.8880    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0204  -20.7596    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5425  -21.3993    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3573  -21.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6499  -20.5029    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1319  -19.8631    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3172  -19.9915    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8752  -21.9107    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5330  -23.1898    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0380  -23.8439    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8648  -23.8578    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7315  -22.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3918  -23.2245    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4822  -22.0459    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2192  -22.4189    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8701  -21.9173    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
 30 31  1  0     0  0
  5  2  2  0     0  0
 29 32  1  0     0  0
  2  3  1  0     0  0
 31 33  1  0     0  0
  3  1  2  0     0  0
 32 34  1  0     0  0
  2  4  1  0     0  0
 33 35  1  0     0  0
 34 35  1  0     0  0
  5  6  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.88605664769316

><pIC50 value against TTDS00249>
6.92081875395237

$$$$

  CDK    9/16/09,10:2

 40 43  0  0  0  0  0  0  0  0999 V2000
   11.7731  -18.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719  -19.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4848  -19.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4828  -18.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2010  -18.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2021  -19.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9180  -19.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6334  -19.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6283  -18.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9119  -18.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9071  -17.3053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6193  -16.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3315  -17.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0433  -16.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0391  -16.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3172  -15.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6085  -16.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7598  -17.2939    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7506  -15.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4680  -16.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1796  -15.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8938  -16.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6049  -15.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5996  -14.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8772  -14.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690  -14.8117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3354  -18.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0472  -17.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583  -18.1370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0568  -19.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556  -20.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3406  -21.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442  -18.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6294  -18.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3449  -19.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9153  -18.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004  -18.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862  -18.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715  -18.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870  -19.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  3  0  0  0  0 
  9 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 17  2  0  0  0  0 
 34 36  2  0  0  0  0 
 17 12  1  0  0  0  0 
 36 37  1  0  0  0  0 
  5  4  2  0  0  0  0 
 37 38  1  0  0  0  0 
 14 18  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
10.0969100130081

><pIC50 value against TTDS00249>
9

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -3.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0667   -1.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7792   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3667   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1167   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -2.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5000   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -2.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 21  1  0     0  0
  7  8  1  0     0  0
  8 12  2  0     0  0
  9  3  1  0     0  0
 10 11  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14  2  1  0     0  0
 15 13  1  0     0  0
 16 23  1  0     0  0
 17 25  2  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22 19  1  0     0  0
 23 26  1  0     0  0
 24  7  1  0     0  0
 25 12  1  0     0  0
 26 15  1  0     0  0
 27  3  1  0     0  0
 28  6  1  0     0  0
 29 31  1  0     0  0
 30 16  2  0     0  0
 31 14  2  0     0  0
 32 23  2  0     0  0
 33 34  2  0     0  0
 34 32  1  0     0  0
 14 10  1  0     0  0
 27 29  2  0     0  0
  7 13  2  0     0  0
 22  6  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.85387196432176

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

  SciTegic01161211253D

 32 34  0  0  0  0            999 V2000
    1.6777    0.1084    0.0000 C   0  0
    1.6766   -0.7190    0.0000 C   0  0
    2.3914   -1.1319    0.0000 C   0  0
    2.3896    0.5211    0.0000 C   0  0
    3.1050    0.1120    0.0000 C   0  0
    3.1057   -0.7148    0.0000 C   0  0
    3.8210   -1.1258    0.0000 N   0  0
    4.5361   -0.7110    0.0000 C   0  0
    4.5313    0.1189    0.0000 N   0  0
    3.8154    0.5262    0.0000 C   0  0
    0.9632    0.5207    0.0000 O   0  0
    3.8110    1.3511    0.0000 N   0  0
    0.9618   -1.1309    0.0000 O   0  0
    0.2476   -0.7179    0.0000 C   0  0
    4.5233    1.7674    0.0000 C   0  0
    5.2353    1.3553    0.0000 C   0  0
    5.9471    1.7709    0.0000 C   0  0
    5.9432    2.5968    0.0000 C   0  0
    5.2215    3.0053    0.0000 C   0  0
    4.5127    2.5873    0.0000 C   0  0
    6.6549    3.0140    0.0000 F   0  0
    6.6636    1.3619    0.0000 Cl  0  0
   -0.4672   -1.1298    0.0000 C   0  0
   -1.1813   -0.7167    0.0000 C   0  0
   -1.8961   -1.1287    0.0000 C   0  0
   -2.6102   -0.7156    0.0000 C   0  0
   -3.3250   -1.1275    0.0000 C   0  0
    0.9630    1.3457    0.0000 C   0  0
   -4.0392   -0.7145    0.0000 C   0  0
   -4.7540   -1.1264    0.0000 N   0  0
   -4.0385    0.1105    0.0000 O   0  0
   -5.4681   -0.7133    0.0000 O   0  0
  1  2  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 18 21  1  0
 10  5  1  0
 17 22  1  0
 14 23  1  0
  1 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
  2 13  1  0
 11 28  1  0
  3  6  2  0
 27 29  1  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 29 31  2  0
 12 15  1  0
 30 32  1  0
M  END

><pIC50 value against TTDR00538>
8.15490195998574

><pIC50 value against TTDS00249>
7.14752000636314

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
   -0.7000   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3250   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5708   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1958   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625    1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125    0.4708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5292    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6875   -0.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2167    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0625   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6875   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 18  3  0     0  0
 15 10  1  0     0  0
 16 17  1  0     0  0
 17 20  2  0     0  0
 18 27  1  0     0  0
 19  7  2  0     0  0
 20  9  1  0     0  0
 21 26  1  0     0  0
 22 15  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 15  2  0     0  0
 26 29  2  0     0  0
 27 32  1  0     0  0
 28 16  1  0     0  0
 29 20  1  0     0  0
 30 24  1  0     0  0
 31 35  1  0     0  0
 32 34  2  0     0  0
 33 12  1  0     0  0
 34 30  1  0     0  0
 35 23  1  0     0  0
 36 38  2  0     0  0
 37 36  1  0     0  0
 38 34  1  0     0  0
 39 31  1  0     0  0
 40 31  1  0     0  0
 41 33  1  0     0  0
 42 41  1  0     0  0
 12  8  1  0     0  0
 19  4  1  0     0  0
 21 16  2  0     0  0
 37 27  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.70996538863748

><pIC50 value against TTDS00249>
6.79317412396815

$$$$

  SciTegic01161211253D

 32 34  0  0  0  0            999 V2000
   14.0319  -16.8041    0.0000 C   0  0
   14.0307  -17.6315    0.0000 C   0  0
   14.7456  -18.0444    0.0000 C   0  0
   14.7437  -16.3914    0.0000 C   0  0
   15.4591  -16.8005    0.0000 C   0  0
   15.4599  -17.6273    0.0000 C   0  0
   16.1752  -18.0383    0.0000 N   0  0
   16.8902  -17.6235    0.0000 C   0  0
   16.8855  -16.7936    0.0000 N   0  0
   16.1696  -16.3863    0.0000 C   0  0
   13.3173  -16.3918    0.0000 S   0  0
   16.1652  -15.5614    0.0000 N   0  0
   16.8775  -15.1451    0.0000 C   0  0
   17.5895  -15.5572    0.0000 C   0  0
   18.3013  -15.1416    0.0000 C   0  0
   18.2974  -14.3157    0.0000 C   0  0
   17.5757  -13.9072    0.0000 C   0  0
   16.8669  -14.3252    0.0000 C   0  0
   12.6030  -16.8045    0.0000 C   0  0
   11.8884  -16.3921    0.0000 C   0  0
   11.1740  -16.8048    0.0000 C   0  0
   10.4594  -16.3925    0.0000 C   0  0
    9.7451  -16.8052    0.0000 C   0  0
   19.0177  -15.5506    0.0000 Cl  0  0
    9.0305  -16.3928    0.0000 C   0  0
   19.0091  -13.8985    0.0000 F   0  0
    8.3161  -16.8055    0.0000 C   0  0
    7.6016  -16.3932    0.0000 N   0  0
    8.3163  -17.6305    0.0000 O   0  0
    6.8872  -16.8058    0.0000 O   0  0
   13.3160  -18.0434    0.0000 O   0  0
   12.6018  -17.6304    0.0000 C   0  0
  1  2  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 15 24  1  0
  2  3  1  0
 23 25  1  0
 10 12  1  0
 16 26  1  0
  5  6  1  0
 25 27  1  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 27 29  2  0
 13 14  2  0
 28 30  1  0
  6  7  1  0
  2 31  1  0
 14 15  1  0
 31 32  1  0
M  END

><pIC50 value against TTDR00538>
8.70114692359029

><pIC50 value against TTDS00249>
7.61618463401957

$$$$

          11280715042D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
   -0.5000    1.6958    0.0000 N   0  3  0  0  0  0           0  0  0
    0.2167    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    2.5208    0.0000 O   0  5  0  0  0  0           0  0  0
    6.6417   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3625   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0750   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 20  1  0     0  0
  5  2  2  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  4  1  0     0  0
  9 13  1  0     0  0
 10  4  2  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14  8  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 22  1  0     0  0
 21  6  1  0     0  0
 22 21  1  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 18 13  2  0     0  0
 26 27  2  0     0  0
M  CHG  2   1   1   3  -1
M  END

><pIC50 value against TTDR00538>
5.31875876262441

><pIC50 value against TTDS00249>
5.31875876262441

$$$$

  CDK    9/16/09,10:0

 35 39  0  0  0  0  0  0  0  0999 V2000
   11.9151  -16.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138  -17.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6268  -17.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248  -15.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6209  -14.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9045  -14.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9050  -13.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1894  -13.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4758  -13.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4824  -14.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985  -14.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7590  -13.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469  -13.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301  -13.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299  -12.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138  -12.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007  -12.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083  -13.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250  -13.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978  -13.7484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714  -14.9632    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3434  -16.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3440  -17.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1320  -17.2580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6184  -16.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1311  -15.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4457  -16.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9311  -17.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7156  -16.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7150  -16.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9302  -15.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3834  -17.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1368  -17.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8046  -17.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2225  -16.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 35  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.16749108729376

><pIC50 value against TTDS00249>
6.60906489289662

$$$$

  SciTegic01161211232D

 26 27  0  0  0  0            999 V2000
   -4.9447    3.6050    0.0000 C   0  0
   -3.9067    3.0027    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 N   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2995   -2.9981    0.0000 N   0  0
    2.6003   -3.7467    0.0000 C   0  0
    2.6034   -5.2475    0.0000 C   0  0
    3.9025   -5.9976    0.0000 C   0  0
    3.9025   -7.4976    0.0000 C   0  0
    2.6035   -8.2476    0.0000 C   0  0
    2.6035   -9.4476    0.0000 F   0  0
    1.3044   -7.4976    0.0000 C   0  0
    1.3044   -5.9976    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -4.9447   -3.6050    0.0000 C   0  0
    6.4025   -2.9962    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 10 20  2  0
 20  6  1  0
 20 21  1  0
 21 22  2  0
 22  4  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

><pIC50 value against TTDR00538>
8.18045606445813

><pIC50 value against TTDS00249>
6.63638802010786

$$$$

  CDK    9/16/09,9:56

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.3068  -17.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0909  -17.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5754  -17.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0886  -16.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3047  -16.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4005  -17.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2211  -17.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0461  -17.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5311  -17.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5311  -16.4070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158  -16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3132  -17.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0239  -17.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7375  -17.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7361  -16.6606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249  -16.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0183  -15.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7210  -14.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4425  -15.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1449  -14.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1223  -14.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3917  -13.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6923  -14.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3658  -12.9139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.8245  -13.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5417  -14.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5491  -14.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8389  -15.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8460  -16.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5648  -16.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2779  -16.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2673  -15.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9976  -16.5411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472  -18.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961  -19.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545  -18.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4108  -19.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  6  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 34  1  0  0  0  0 
 16 11  1  0  0  0  0 
 34 35  2  0  0  0  0 
  7  8  1  0  0  0  0 
 34 36  1  0  0  0  0 
 16 17  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.85387196432176

><pIC50 value against TTDS00249>
6.92081875395237

$$$$

          11280715202D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.8292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -9.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5375   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -5.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -9.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7 15  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  5  1  0     0  0
 11 10  3  0     0  0
 12  6  1  0     0  0
 13 12  2  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16 14  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19  8  2  0     0  0
 20 14  2  0     0  0
 21 16  1  0     0  0
 22 16  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 19  1  0     0  0
 26 25  2  0     0  0
  7  4  1  0     0  0
 13  9  1  0     0  0
 26 20  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.44369749923271

><pIC50 value against TTDS00249>
6.44369749923271

$$$$

  CDK    9/16/09,9:58

 24 26  0  0  0  0  0  0  0  0999 V2000
   19.2539  -13.1860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9703  -12.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9675  -11.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2521  -11.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5391  -12.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5414  -11.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8287  -11.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8282  -13.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2486  -10.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9613  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6806  -10.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928  -10.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3897   -9.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6684   -9.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9592   -9.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1088  -10.7004    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.1176  -12.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1130  -11.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3986  -11.5297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6841  -11.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6839  -12.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9696  -11.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500  -11.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5344  -10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
  5  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  7 18  1  0  0  0  0 
 12 16  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17  8  1  0  0  0  0 
  8  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  2  0  0  0  0 
 19 20  1  0  0  0  0 
  4  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  6  1  0  0  0  0 
 20 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 22 23  3  0  0  0  0 
  1  2  2  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
9.69897000433602

><pIC50 value against TTDS00249>
7.76955107862173

$$$$

  CDK    9/16/09,9:20

 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.7120   -6.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -7.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -7.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -6.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -5.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -5.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -6.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -7.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -8.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -7.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266   -5.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -5.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -6.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -5.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  3  0  0  0  0 
  2 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.45593195564972

><pIC50 value against TTDS00249>
5.19382002601611

$$$$

          11280715132D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -0.8083   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9250   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4083   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2833   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4958   -0.9542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3625   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -0.6542    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0125   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4958   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9750   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4417    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9833   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  7  1  0     0  0
  5  4  3  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 15  1  0     0  0
 19 21  1  0     0  0
 20 13  2  0     0  0
 21  5  1  0     0  0
 22 18  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
 25 23  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
 10  8  1  0     0  0
 20 17  1  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.20760831050175

><pIC50 value against TTDS00249>
6.75202673363819

$$$$

          11280715512D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -4.5764   -3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5776   -4.7732    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8628   -5.1860    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1463   -4.7727    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1492   -3.9422    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8646   -3.5330    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4312   -5.1841    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2924   -5.1851    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7174   -4.7704    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0023   -5.1818    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0057   -6.0053    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2914   -6.4166    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4234   -6.0029    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4195   -5.1736    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2954   -4.7660    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7207   -6.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1391   -6.4133    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1415   -7.2383    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4267   -7.6508    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4287   -8.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1449   -8.8862    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8550   -7.6444    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8599   -8.4649    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5669   -7.2275    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -6.8083    0.0000 C   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
 11 16  1  0     0  0
  2  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 24 25  3  0     0  0
M  END

><pIC50 value against TTDR00538>
7.07058107428571

><pIC50 value against TTDS00249>
5.42021640338319

$$$$

  SciTegic04151115542D

 24 27  0  0  0  0            999 V2000
   12.4836  -24.1265    0.0000 N   0  0
   13.1984  -23.7141    0.0000 C   0  0
   13.1955  -22.8855    0.0000 N   0  0
   12.4818  -22.4773    0.0000 C   0  0
   11.7704  -23.7146    0.0000 N   0  0
   11.7670  -22.8876    0.0000 C   0  0
   10.9802  -22.6351    0.0000 C   0  0
   10.4960  -23.3062    0.0000 C   0  0
   10.9849  -23.9733    0.0000 C   0  0
   12.4811  -21.6542    0.0000 N   0  0
   13.1936  -21.2421    0.0000 C   0  0
   13.9041  -21.6534    0.0000 C   0  0
   13.8977  -20.0071    0.0000 C   0  0
   13.1885  -20.4209    0.0000 C   0  0
   14.6159  -20.4179    0.0000 C   0  0
   14.6195  -21.2378    0.0000 C   0  0
   10.5772  -21.9173    0.0000 C   0  0
    9.7526  -21.9122    0.0000 N   0  0
    9.3460  -21.1938    0.0000 C   0  0
    8.5249  -21.1867    0.0000 C   0  0
    8.1044  -21.8965    0.0000 C   0  0
    8.5111  -22.6150    0.0000 C   0  0
    9.3383  -22.6237    0.0000 C   0  0
    7.2813  -21.8884    0.0000 N   0  0
  1  2  2  0
 11 12  2  0
 12 16  1  0
  5  1  1  0
 15 13  1  0
  2  3  1  0
 13 14  2  0
 14 11  1  0
 15 16  2  0
  3  4  2  0
  6  7  2  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  6  1  0
  4 10  1  0
  5  6  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 11  1  0
 21 24  1  0
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00249>
8.04575749056067

$$$$

  CDK    6/4/10,11:42

 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.6848  -14.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859  -15.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711  -15.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547  -15.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575  -14.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729  -14.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754  -13.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446  -14.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286  -14.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157  -14.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255  -15.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095  -15.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080  -16.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928  -17.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211  -16.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153  -15.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005  -15.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997  -14.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188  -13.3966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133  -14.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252  -14.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377  -14.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350  -13.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140  -12.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045  -13.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376  -17.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993  -14.2335    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713  -16.7110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.2518119729938

><pIC50 value against TTDS00249>
5.9100948885606

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
   -0.4958   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    1.7583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2500    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5625   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9375   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6250   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0042   -0.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0250    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3208   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    3.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6 19  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10 23  1  0     0  0
 11  4  2  0     0  0
 12  3  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  8  2  0     0  0
 16 14  3  0     0  0
 17 13  1  0     0  0
 18  2  1  0     0  0
 19 28  2  0     0  0
 20  9  2  0     0  0
 21 26  1  0     0  0
 22 12  1  0     0  0
 23 22  2  0     0  0
 24 17  1  0     0  0
 25 24  2  0     0  0
 26 10  1  0     0  0
 27 17  2  0     0  0
 28 22  1  0     0  0
 29 32  1  0     0  0
 30 18  1  0     0  0
 31 15  1  0     0  0
 32 25  1  0     0  0
 33 29  1  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 30  2  0     0  0
 37 30  1  0     0  0
 38 35  1  0     0  0
 39 36  1  0     0  0
 40 37  2  0     0  0
 41 40  1  0     0  0
 15 11  1  0     0  0
 20  5  1  0     0  0
  6 10  2  0     0  0
 21  2  1  0     0  0
 41 39  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.46852108295774

><pIC50 value against TTDS00249>
6.63827216398241

$$$$

  SciTegic06011109532D

 36 39  0  0  0  0            999 V2000
   21.6912   -3.0991    0.0000 C   0  0
   21.6919   -3.9275    0.0000 C   0  0
   22.4092   -4.3372    0.0000 N   0  0
   23.1262   -3.9237    0.0000 C   0  0
   23.1214   -3.0922    0.0000 N   0  0
   22.4035   -2.6821    0.0000 C   0  0
   22.3992   -1.8556    0.0000 N   0  0
   23.1134   -1.4406    0.0000 C   0  0
   23.8274   -1.8514    0.0000 C   0  0
   24.5411   -1.4371    0.0000 C   0  0
   24.5371   -0.6097    0.0000 C   0  0
   23.8136   -0.1983    0.0000 C   0  0
   23.1028   -0.6191    0.0000 C   0  0
   25.2595   -1.8448    0.0000 Cl  0  0
   25.2508   -0.1896    0.0000 O   0  0
   25.9699   -0.6002    0.0000 C   0  0
   26.6794   -0.1801    0.0000 C   0  0
   27.3966   -0.5933    0.0000 C   0  0
   28.1097   -0.1740    0.0000 C   0  0
   28.1047    0.6535    0.0000 C   0  0
   27.3805    1.0598    0.0000 C   0  0
   26.6704    0.6422    0.0000 C   0  0
   28.8286   -0.5850    0.0000 F   0  0
   20.9809   -4.3407    0.0000 C   0  0
   20.9775   -2.6904    0.0000 C   0  0
   20.2667   -3.1041    0.0000 N   0  0
   19.5530   -2.6953    0.0000 O   0  0
   18.8423   -3.1090    0.0000 C   0  0
   18.1286   -2.7002    0.0000 C   0  0
   17.4177   -3.1139    0.0000 C   0  0
   16.7041   -2.7051    0.0000 N   0  0
   16.7058   -1.8830    0.0000 C   0  0
   15.9962   -1.4744    0.0000 C   0  0
   15.2829   -1.8845    0.0000 O   0  0
   15.2838   -2.7079    0.0000 C   0  0
   15.9979   -3.1211    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 10 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  0
 31 32  1  0
 11 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDR00538>
7.18708664335714

><pIC50 value against TTDS00249>
5.74472749489669

$$$$

          11280715522D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -0.5223   -4.8541    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5234   -5.6815    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1914   -6.0944    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1896   -4.4414    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9050   -4.8505    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9038   -5.6836    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6207   -6.0988    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3433   -5.6856    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3445   -4.8526    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6231   -4.4327    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6231   -3.6077    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3376   -3.1952    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0485   -3.6090    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -3.1972    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7630   -2.3713    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0435   -1.9590    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3324   -2.3731    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4767   -3.6101    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.2368   -4.4418    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9512   -4.8545    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6658   -4.4421    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9510   -5.6795    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6660   -3.6171    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3801   -4.8548    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3805   -3.2048    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3800   -5.6798    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0943   -6.0925    0.0000 Cl  0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  1  2  1  0     0  0
 14 15  2  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
  4  1  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  2  0     0  0
 14 18  1  0     0  0
  6  7  2  0     0  0
  1 19  1  0     0  0
  7  8  1  0     0  0
 19 20  1  0     0  0
  8  9  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 20 22  2  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 21 24  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  2  3  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.32790214206428

><pIC50 value against TTDS00249>
5.93930215964639

$$$$

          11280715542D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   -0.7573   -0.2339    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1361    0.4932    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9616    0.5283    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3366    1.2546    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1620    1.2897    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.1996    0.4671    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1274    2.1189    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9894    1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0923   -0.9262    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0913   -1.7534    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8056   -2.1663    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8040   -0.5134    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5188   -0.9228    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5194   -1.7493    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2343   -2.1602    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9492   -1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9446   -0.9162    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2290   -0.5089    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2248    0.3161    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9373    0.7322    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6510    0.3233    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3628    0.7387    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3591    1.5646    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375    1.9733    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9286    1.5556    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0710    1.9818    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7881    1.5738    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4999    1.9909    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2148    1.5803    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9261    1.9967    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9213    2.8226    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1991    3.2303    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4908    2.8116    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3777   -0.5139    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2910    0.3064    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4838    0.4776    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0715   -0.2370    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6239   -0.8498    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6431    1.5884    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0792    0.3295    0.0000 Cl  0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
 10 11  2  0     0  0
 20 21  2  0     0  0
 11 14  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 13 12  1  0     0  0
 23 24  1  0     0  0
 12  9  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  1  2  1  0     0  0
 23 26  1  0     0  0
  5  7  2  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  3  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  5  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 17  2  0     0  0
  9 34  1  0     0  0
 34 35  2  0     0  0
  4  5  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  9 10  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 37  1  1  0     0  0
 18 19  1  0     0  0
 30 39  1  0     0  0
  2  3  1  0     0  0
 22 40  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.58502665202918

><pIC50 value against TTDS00249>
7.76955107862173

$$$$

  CDK    6/4/10,11:42

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.1861    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451    1.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    1.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2532    1.1884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2597    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    2.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    3.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    2.6832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.71219827006977

><pIC50 value against TTDS00249>
5.56066730616974

$$$$

          11280715422D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.3708   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0583   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6500   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0750   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9667    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708   -0.6375    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4000   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4375   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14  9  1  0     0  0
 15  7  2  0     0  0
 16 14  1  0     0  0
 17 16  2  0     0  0
 18 14  2  0     0  0
 19 10  1  0     0  0
 20 21  1  0     0  0
 21 28  2  0     0  0
 22 30  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 19  2  0     0  0
 27 25  2  0     0  0
 28 26  1  0     0  0
 29 24  1  0     0  0
 30 17  1  0     0  0
 31 22  1  0     0  0
 32 22  1  0     0  0
 33 23  1  0     0  0
 34 29  2  0     0  0
 35 29  1  0     0  0
 36 33  1  0     0  0
 37 34  1  0     0  0
 38 35  2  0     0  0
 39 38  1  0     0  0
 12  8  1  0     0  0
 15  4  1  0     0  0
 21 27  1  0     0  0
 39 37  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.46218090492673

><pIC50 value against TTDS00249>
6.30277065724028

$$$$

  CDK    6/4/10,11:42

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.8905  -18.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766  -19.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375  -19.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084  -19.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246  -19.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702  -18.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005  -19.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203  -18.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038  -18.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644  -17.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450  -18.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685  -18.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494  -18.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007  -17.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789  -17.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736  -18.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185  -18.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426  -18.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218  -18.1116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2526  -17.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767  -17.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559  -16.6843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009  -19.2075    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  9  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.0268721464003

><pIC50 value against TTDS00249>
5.58838029403677

$$$$

  SciTegic01161211252D

 40 44  0  0  0  0            999 V2000
   12.5445   -6.9697    0.0000 C   0  0
   13.2638   -6.5563    0.0000 N   0  0
   13.2607   -5.7253    0.0000 N   0  0
   12.5425   -5.3164    0.0000 C   0  0
   11.8315   -6.5569    0.0000 C   0  0
   11.8283   -5.7323    0.0000 C   0  0
   11.0431   -5.4805    0.0000 C   0  0
   10.5609   -6.1495    0.0000 C   0  0
   11.0482   -6.8146    0.0000 N   0  0
   10.7851   -4.6969    0.0000 C   0  0
    9.7359   -6.1527    0.0000 C   0  0
    9.3207   -5.4399    0.0000 O   0  0
    9.3263   -6.8688    0.0000 N   0  0
   12.5384   -4.4914    0.0000 N   0  0
    8.5013   -6.8721    0.0000 C   0  0
   13.2509   -4.0755    0.0000 C   0  0
   13.9663   -4.4872    0.0000 C   0  0
   14.6782   -4.0719    0.0000 C   0  0
   14.6746   -3.2460    0.0000 C   0  0
   13.9531   -2.8372    0.0000 C   0  0
   13.2441   -3.2548    0.0000 C   0  0
   15.3945   -4.4812    0.0000 Cl  0  0
   15.3865   -2.8290    0.0000 O   0  0
   16.1035   -3.2371    0.0000 C   0  0
   16.8154   -2.8201    0.0000 C   0  0
   17.5314   -3.2296    0.0000 C   0  0
   18.2429   -2.8134    0.0000 C   0  0
   18.2382   -1.9875    0.0000 C   0  0
   17.5161   -1.5797    0.0000 C   0  0
   16.8076   -1.9983    0.0000 C   0  0
   18.9597   -3.2218    0.0000 F   0  0
    8.0916   -7.5882    0.0000 C   0  0
    7.2666   -7.5914    0.0000 C   0  0
    6.8568   -8.3075    0.0000 N   0  0
    6.0334   -8.3088    0.0000 C   0  0
    5.6237   -9.0207    0.0000 C   0  0
    6.0356   -9.7360    0.0000 N   0  0
    6.8616   -9.7347    0.0000 C   0  0
    7.2757   -9.0182    0.0000 C   0  0
    5.6232  -10.4506    0.0000 C   0  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
 21 16  1  0
  7 10  1  0
 18 22  1  0
  5  6  2  0
 19 23  1  0
  8 11  1  0
 23 24  1  0
  1  2  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
  5  1  1  0
 26 27  1  0
 11 13  1  0
 27 28  2  0
  2  3  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 13 15  1  0
 15 32  1  0
  3  4  2  0
 32 33  1  0
 14 16  1  0
 33 34  1  0
 34 35  1  0
  6  7  1  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 18 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDR00538>
6.0087739243075

><pIC50 value against TTDS00249>
5.64975198166584

$$$$

  CDK    9/16/09,9:55

 40 44  0  0  0  0  0  0  0  0999 V2000
   13.4225  -19.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2101  -19.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6872  -18.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1944  -17.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4128  -18.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122  -18.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7397  -17.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9900  -18.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3167  -17.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9134  -18.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3360  -18.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1611  -18.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6460  -19.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6460  -17.9466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4307  -18.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4281  -19.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1388  -19.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8524  -19.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8510  -18.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1398  -17.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1387  -16.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8526  -16.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5652  -16.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2787  -16.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2781  -15.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5580  -15.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8474  -15.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9936  -16.9669    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.9915  -15.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7072  -15.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4206  -15.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1332  -15.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8462  -15.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8444  -14.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1237  -14.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4139  -14.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5616  -15.7232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933  -16.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5670  -17.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7201  -16.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  3  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 24 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 25 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 12  1  0  0  0  0 
 30 31  1  0  0  0  0 
  5  7  1  6  0  0  0 
 31 32  2  0  0  0  0 
  2  3  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  2  0  0  0  0 
  7  8  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
  3  4  1  0  0  0  0 
 33 37  1  0  0  0  0 
 17 18  2  0  0  0  0 
  9 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 39  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
7.49485002168009

$$$$

  SciTegic06011109532D

 37 40  0  0  0  0            999 V2000
   -0.1986  -16.3328    0.0000 C   0  0
   -0.1978  -17.1612    0.0000 C   0  0
    0.5194  -17.5709    0.0000 N   0  0
    1.2363  -17.1574    0.0000 C   0  0
    1.2317  -16.3259    0.0000 N   0  0
    0.5138  -15.9158    0.0000 C   0  0
    0.5094  -15.0893    0.0000 N   0  0
    1.2237  -14.6743    0.0000 C   0  0
    1.9376  -15.0851    0.0000 C   0  0
    2.6513  -14.6708    0.0000 C   0  0
    2.6474  -13.8434    0.0000 C   0  0
    1.9239  -13.4319    0.0000 C   0  0
    1.2131  -13.8527    0.0000 C   0  0
    3.3697  -15.0785    0.0000 Cl  0  0
    3.3611  -13.4233    0.0000 O   0  0
    4.0802  -13.8339    0.0000 C   0  0
    4.7897  -13.4138    0.0000 C   0  0
    5.5068  -13.8270    0.0000 C   0  0
    6.2200  -13.4076    0.0000 C   0  0
    6.2150  -12.5802    0.0000 C   0  0
    5.4908  -12.1739    0.0000 C   0  0
    4.7807  -12.5915    0.0000 C   0  0
    6.9389  -13.8186    0.0000 F   0  0
   -0.9089  -17.5744    0.0000 C   0  0
   -0.9123  -15.9241    0.0000 C   0  0
   -1.6230  -16.3378    0.0000 C   0  0
   -2.3367  -15.9289    0.0000 C   0  0
   -1.6202  -17.1602    0.0000 F   0  0
   -2.3396  -15.1066    0.0000 O   0  0
   -3.0476  -16.3426    0.0000 N   0  0
   -3.7607  -15.9356    0.0000 C   0  0
   -4.4693  -16.3457    0.0000 C   0  0
   -4.4708  -17.1686    0.0000 N   0  0
   -3.7573  -17.5795    0.0000 C   0  0
   -3.0424  -17.1677    0.0000 C   0  0
   -5.1832  -17.5795    0.0000 C   0  0
   -5.8953  -17.1681    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 26 28  1  0
  1  2  2  0
 27 29  2  0
 10 14  1  0
 27 30  1  0
 30 31  1  0
  6  7  1  0
 11 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16 17  1  0
 33 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDR00538>
6.80687540164554

><pIC50 value against TTDS00249>
6.99139982823808

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   19.3236  -10.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3224  -10.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0372  -11.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0354   -9.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7508  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7516  -10.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4669  -11.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1819  -10.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1771  -10.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4612   -9.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6076  -11.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8935  -10.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4569   -8.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1691   -8.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8812   -8.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5930   -8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5890   -7.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8674   -7.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1585   -7.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2993   -7.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0552   -7.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3801   -6.3079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1859   -6.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6025   -6.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3287  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3238  -12.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0378  -12.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567  -12.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074  -12.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8196   -4.6888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.6090   -9.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6088   -8.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
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 10  5  1  0  0  0  0 
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 23 22  1  0  0  0  0 
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  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
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  6  7  1  0  0  0  0 
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 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
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  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.58502665202918

><pIC50 value against TTDS00249>
5.63827216398241

$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
   -1.5752    2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -2.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4863    1.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    1.4464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4147   -0.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1292   -1.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -1.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -2.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
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 11  6  1  0  0  0  0
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  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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 23 24  1  0  0  0  0
 29 26  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  1  0  0  0
M  END

><pIC50 value against TTDR00538>
7.85387196432176

><pIC50 value against TTDS00249>
8.22184874961636

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.0542   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -5.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4667   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -3.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2333   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  8  1  0     0  0
  8 12  2  0     0  0
  9  3  1  0     0  0
 10 11  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14 16  1  0     0  0
 15  9  1  0     0  0
 16 22  2  0     0  0
 17 15  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21  7  1  0     0  0
 22 12  1  0     0  0
 23  3  1  0     0  0
 24 14  1  0     0  0
 25  6  1  0     0  0
 26 27  1  0     0  0
 27 13  2  0     0  0
 28 24  1  0     0  0
 13 10  1  0     0  0
 23 26  2  0     0  0
  7 14  2  0     0  0
 20  6  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.74472749489669

><pIC50 value against TTDS00249>
5.95860731484178

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.0622   -8.5970    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7793   -8.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7764   -7.3521    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0604   -6.9427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6531   -8.1838    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6519   -7.3588    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4361   -7.1027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9221   -7.7694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4381   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.7698   -5.7009    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4845   -6.1153    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.1938   -4.8734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1966   -5.6957    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.3904   -4.0956    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6435   -3.3088    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0841   -2.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2798   -2.8729    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9446   -4.7076    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6900   -6.3171    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4974   -6.1442    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7531   -5.3601    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5564   -5.1860    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1133   -5.7962    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8610   -6.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0517   -6.7603    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9129   -5.6202    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.45593195564972

><pIC50 value against TTDS00249>
7.65757731917779

$$$$

  CDK    9/16/09,10:0

 39 43  0  0  0  0  0  0  0  0999 V2000
   -0.1390   -8.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5726   -9.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5667   -7.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -6.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -5.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -5.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7241   -5.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -4.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2893   -8.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -9.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -9.4066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -8.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -8.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -8.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -9.3981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -9.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -9.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -9.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503   -9.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037   -9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715   -9.9239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495  -10.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079   -9.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401  -10.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
  1  2  2  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  2  0  0  0  0 
 36 37  1  0  0  0  0 
  7  8  1  0  0  0  0 
 36 38  2  0  0  0  0 
 17 18  1  0  0  0  0 
 36 39  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.01772876696043

><pIC50 value against TTDS00249>
7.02227639471115

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
   15.5233   -2.6913    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4609   -1.3549    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0068   -2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2583   -1.5735    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2955   -2.4005    0.0000 N   0  0  3  0  0  0           0  0  0
   17.0292   -2.7801    0.0000 N   0  0  0  0  0  0           0  0  0
   17.7261   -2.3337    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6847   -1.5037    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9507   -1.1280    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1695   -0.5827    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9100   -0.3036    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6035    0.1438    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3385   -0.2374    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2521    1.4111    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5620    0.9621    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9931    1.0339    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0285    0.2121    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8212   -0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2756    0.6776    0.0000 N   0  0  0  0  0  0           0  0  0
   19.7637    1.3215    0.0000 N   0  0  3  0  0  0           0  0  0
   19.9847    2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7839    2.3230    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3605    1.7331    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1590    1.9389    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3806    2.7349    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7975    3.3249    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0012    3.1162    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
  2  3  1  0     0  0
 16 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.06550154875643

><pIC50 value against TTDS00249>
6.95860731484177

$$$$

  CDK    9/16/09,9:58

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.9935  -16.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804  -15.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672  -16.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459  -15.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616  -16.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763  -15.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918  -16.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065  -15.8279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243  -15.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966  -15.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177  -16.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626  -17.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479  -17.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782  -17.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630  -17.8999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678  -16.7695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624  -18.1971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501  -17.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739  -18.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023  -18.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426  -17.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715  -17.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010  -18.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318  -18.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335  -18.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999  -17.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686  -16.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355  -16.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335  -15.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659  -16.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635  -15.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288  -14.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914  -14.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001  -14.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250  -14.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884  -13.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846  -13.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150  -13.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106  -13.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745  -12.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9367  -11.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440  -12.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208  -17.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 28  1  0  0  0  0 
  3  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  1  0  0  0  0 
 13 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 13 17  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
  8  9  1  0  0  0  0 
 32 35  1  0  0  0  0 
  4  5  1  0  0  0  0 
 35 36  1  0  0  0  0 
 18 19  2  0  0  0  0 
 36 37  1  0  0  0  0 
  8 10  2  0  0  0  0 
 37 38  2  0  0  0  0 
 19 20  1  0  0  0  0 
 38 39  1  0  0  0  0 
 20 23  2  0  0  0  0 
 39 40  2  0  0  0  0 
  2  3  1  0  0  0  0 
 40 41  1  0  0  0  0 
 22 21  2  0  0  0  0 
 41 42  2  0  0  0  0 
 42 37  1  0  0  0  0 
 21 18  1  0  0  0  0 
 18 43  1  0  0  0  0 
 43  1  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.63

><pIC50 value against TTDS00249>
6.01010543628123

$$$$

          11280715482D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.3667   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7875   -1.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5000   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -2.9500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -0.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0750   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 20  1  0     0  0
  7  8  1  0     0  0
  8 12  2  0     0  0
  9  3  1  0     0  0
 10 11  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  2  1  0     0  0
 15 13  1  0     0  0
 16 23  2  0     0  0
 17  9  1  0     0  0
 18 17  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
 22  7  1  0     0  0
 23 12  1  0     0  0
 24 15  1  0     0  0
 25 27  2  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28  3  1  0     0  0
 29 26  1  0     0  0
 30  6  1  0     0  0
 31 33  1  0     0  0
 32 35  2  0     0  0
 33 14  2  0     0  0
 34 32  1  0     0  0
 35 27  1  0     0  0
 14 10  1  0     0  0
 28 31  2  0     0  0
  7 13  2  0     0  0
 21  6  1  0     0  0
 26 34  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.8542   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1500   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.1042    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.0042   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -9.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  1  0     0  0
  8 15  2  0     0  0
  9  7  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12 11  3  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15  5  1  0     0  0
 16  9  2  0     0  0
 17 16  1  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20  7  2  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
  8  4  1  0     0  0
 10 14  1  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.08

><pIC50 value against TTDS00249>
6.07572071393812

$$$$

  SciTegic01161211253D

 30 32  0  0  0  0            999 V2000
   -0.0223   -5.6416    0.0000 C   0  0
   -0.0234   -6.4690    0.0000 C   0  0
    0.6914   -6.8819    0.0000 C   0  0
    0.6896   -5.2289    0.0000 C   0  0
    1.4050   -5.6380    0.0000 C   0  0
    1.4057   -6.4648    0.0000 C   0  0
    2.1210   -6.8758    0.0000 N   0  0
    2.8361   -6.4610    0.0000 C   0  0
    2.8313   -5.6311    0.0000 N   0  0
    2.1154   -5.2238    0.0000 C   0  0
   -0.7368   -5.2293    0.0000 O   0  0
   -0.7382   -6.8809    0.0000 O   0  0
   -1.4524   -6.4679    0.0000 C   0  0
    2.1110   -4.3989    0.0000 N   0  0
    2.8233   -3.9826    0.0000 C   0  0
    3.5353   -4.3947    0.0000 C   0  0
    4.2471   -3.9791    0.0000 C   0  0
    4.2432   -3.1532    0.0000 C   0  0
    3.5215   -2.7447    0.0000 C   0  0
    2.8127   -3.1627    0.0000 C   0  0
   -1.4512   -5.6420    0.0000 C   0  0
   -2.1658   -5.2296    0.0000 C   0  0
   -2.8801   -5.6423    0.0000 C   0  0
    4.9549   -2.7360    0.0000 F   0  0
    4.9636   -4.3882    0.0000 Cl  0  0
   -3.5947   -5.2300    0.0000 C   0  0
   -4.3091   -5.6427    0.0000 C   0  0
   -5.0237   -5.2303    0.0000 N   0  0
   -4.3089   -6.4677    0.0000 O   0  0
   -5.7380   -5.6430    0.0000 O   0  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 11 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 18 24  1  0
  2  3  1  0
 17 25  1  0
  2 12  1  0
 23 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 27 29  2  0
 10 14  1  0
 28 30  1  0
M  END

><pIC50 value against TTDR00538>
8.0268721464003

><pIC50 value against TTDS00249>
7.82390874094432

$$$$

          11280715212D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    3.1375   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1292    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9000    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    0.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -1.3250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1917    1.7708    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.9833   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 13  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  6  3  0     0  0
  8  2  1  0     0  0
  9 14  1  0     0  0
 10 11  1  0     0  0
 11 15  2  0     0  0
 12  2  2  0     0  0
 13  3  1  0     0  0
 14 17  1  0     0  0
 15  5  1  0     0  0
 16 21  1  0     0  0
 17 12  1  0     0  0
 18  9  1  0     0  0
 19 18  2  0     0  0
 20  9  2  0     0  0
 21 24  2  0     0  0
 22  8  2  0     0  0
 23 10  1  0     0  0
 24 15  1  0     0  0
 25 17  2  0     0  0
 26 28  1  0     0  0
 27 16  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
  4  8  1  0     0  0
 25 22  1  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.19

><pIC50 value against TTDS00249>
5.70996538863748

$$$$

  SciTegic01161211253D

 40 43  0  0  0  0            999 V2000
   12.7027  -22.7500    0.0000 C   0  0
   12.7016  -23.5773    0.0000 C   0  0
   13.4164  -23.9902    0.0000 C   0  0
   13.4146  -22.3372    0.0000 C   0  0
   14.1300  -22.7463    0.0000 C   0  0
   14.1307  -23.5732    0.0000 C   0  0
   14.8460  -23.9841    0.0000 N   0  0
   15.5611  -23.5694    0.0000 C   0  0
   15.5563  -22.7394    0.0000 N   0  0
   14.8404  -22.3322    0.0000 C   0  0
   11.9882  -22.3376    0.0000 O   0  0
   11.9868  -23.9893    0.0000 O   0  0
   11.2726  -23.5762    0.0000 C   0  0
   14.8360  -21.5072    0.0000 N   0  0
   15.5483  -21.0909    0.0000 C   0  0
   16.2603  -21.5030    0.0000 C   0  0
   16.9721  -21.0874    0.0000 C   0  0
   16.9682  -20.2616    0.0000 C   0  0
   16.2465  -19.8530    0.0000 C   0  0
   15.5377  -20.2710    0.0000 C   0  0
   11.2738  -22.7503    0.0000 C   0  0
   10.5592  -22.3380    0.0000 C   0  0
    9.8449  -22.7506    0.0000 C   0  0
    9.1303  -22.3383    0.0000 C   0  0
    8.4159  -22.7510    0.0000 C   0  0
    7.7013  -22.3387    0.0000 C   0  0
    6.9870  -22.7513    0.0000 C   0  0
    6.2724  -22.3390    0.0000 N   0  0
    6.9872  -23.5763    0.0000 O   0  0
    5.5580  -22.7517    0.0000 O   0  0
   17.6886  -21.4965    0.0000 Cl  0  0
   17.6799  -19.8443    0.0000 O   0  0
   18.3971  -20.2521    0.0000 C   0  0
   19.1088  -19.8349    0.0000 C   0  0
   19.8240  -20.2452    0.0000 C   0  0
   20.5353  -19.8287    0.0000 C   0  0
   20.5302  -19.0028    0.0000 C   0  0
   19.8080  -18.5953    0.0000 C   0  0
   19.0997  -19.0142    0.0000 C   0  0
   21.2522  -20.2368    0.0000 F   0  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 11 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  1  0
  2 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 27 29  2  0
 10 14  1  0
 28 30  1  0
  6  7  1  0
 17 31  1  0
 14 15  1  0
 18 32  1  0
  1  2  2  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
  7  8  2  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
  5  4  2  0
 36 37  2  0
 17 18  2  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
 39 34  1  0
 18 19  1  0
 36 40  1  0
M  END

><pIC50 value against TTDR00538>
8.04191415147891

><pIC50 value against TTDS00249>
7.99567862621736

$$$$

          08180812472D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    1.6034  -15.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6022  -16.3446    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3160  -16.7553    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0362  -16.3441    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0331  -15.5127    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3141  -15.1015    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7465  -15.0943    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3102  -14.2761    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0236  -13.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0198  -13.0371    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7332  -12.6190    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8877  -15.1024    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1728  -15.5179    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5418  -15.1016    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2518  -15.5165    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2515  -16.3426    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5353  -16.7522    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1762  -16.3396    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9673  -15.1017    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.9660  -16.7545    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6822  -16.3456    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3967  -16.7575    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1139  -16.3495    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8204  -16.7607    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8219  -17.5868    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1053  -18.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3943  -17.5819    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5316  -16.3510    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 15 19  1  0     0  0
  4  5  1  0     0  0
 16 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  1 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  1  2  2  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.92081875395237

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  CDK    9/16/09,9:58

 36 39  0  0  0  0  0  0  0  0999 V2000
   18.2431   -1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5299   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8167   -1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1010   -0.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3864   -1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9560   -1.3923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2381   -1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3659   -2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5447   -0.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0039   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0277   -3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7562   -3.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4254   -2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4549   -3.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1857   -3.7617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8875   -3.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8539   -2.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1226   -2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0894   -1.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7875   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5200   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2176   -0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1829    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4456    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7541   -0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8791    0.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8426    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5388    1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2692    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9649    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9287    2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1909    3.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4982    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2745   -2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 11 12  2  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 25  2  0  0  0  0 
 13 16  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 15 14  2  0  0  0  0 
 25 28  1  0  0  0  0 
 14 11  1  0  0  0  0 
 28 29  1  0  0  0  0 
  3  4  1  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  9  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 17 18  2  0  0  0  0 
 11 36  1  0  0  0  0 
 36  1  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.98296666070122

><pIC50 value against TTDS00249>
6.63078414258986

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    1.4837  -13.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2004  -13.1533    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1975  -12.3224    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4819  -11.9130    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7685  -13.1538    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7698  -12.3290    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0141  -12.0730    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4999  -12.7395    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0161  -13.4074    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4781  -11.0877    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1909  -10.6718    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9054  -11.0860    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8927   -9.4353    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1833   -9.8530    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6144   -9.8445    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6172  -10.6665    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2680  -11.2877    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0751  -11.1148    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3269   -9.4278    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3345  -11.0749    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3222   -8.6024    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0347   -8.1858    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7489   -8.5952    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4609   -8.1793    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4567   -7.3530    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7346   -6.9445    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0256   -7.3628    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1778   -8.5882    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3306  -10.3311    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1337  -10.1571    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6903  -10.7670    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4380  -11.5538    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6292  -11.7308    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4967  -10.5911    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 15 19  1  0     0  0
  9  5  1  0     0  0
 16 20  1  0     0  0
  4  6  1  0     0  0
 19 21  1  0     0  0
  4 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
 12 16  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  5  1  1  0     0  0
 24 28  1  0     0  0
 18 29  1  0     0  0
 15 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 18 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.42021640338319

><pIC50 value against TTDS00249>
7.49485002168009

$$$$

  SciTegic01161211253D

 32 34  0  0  0  0            999 V2000
   14.0527   -3.5875    0.0000 C   0  0
   14.0516   -4.4148    0.0000 C   0  0
   14.7664   -4.8277    0.0000 C   0  0
   14.7646   -3.1747    0.0000 C   0  0
   15.4800   -3.5838    0.0000 C   0  0
   15.4807   -4.4107    0.0000 C   0  0
   16.1960   -4.8216    0.0000 N   0  0
   16.9111   -4.4069    0.0000 C   0  0
   16.9063   -3.5769    0.0000 N   0  0
   16.1904   -3.1697    0.0000 C   0  0
   13.3382   -3.1751    0.0000 O   0  0
   16.1860   -2.3447    0.0000 N   0  0
   16.8983   -1.9284    0.0000 C   0  0
   12.6238   -3.5878    0.0000 C   0  0
   11.9092   -3.1755    0.0000 C   0  0
   11.1949   -3.5881    0.0000 C   0  0
   10.4803   -3.1758    0.0000 C   0  0
    9.7659   -3.5885    0.0000 C   0  0
    9.0513   -3.1762    0.0000 C   0  0
    8.3370   -3.5888    0.0000 C   0  0
    7.6224   -3.1765    0.0000 N   0  0
    8.3372   -4.4138    0.0000 O   0  0
    6.9080   -3.5892    0.0000 O   0  0
   17.6150   -2.3371    0.0000 C   0  0
   17.6141   -3.1594    0.0000 C   0  0
   18.3299   -3.5681    0.0000 C   0  0
   19.0432   -3.1517    0.0000 C   0  0
   19.0361   -2.3225    0.0000 C   0  0
   18.3197   -1.9176    0.0000 C   0  0
   13.3368   -4.8268    0.0000 O   0  0
   12.6226   -4.4137    0.0000 C   0  0
   19.7603   -3.5595    0.0000 F   0  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 20 22  2  0
 21 23  1  0
  1 11  1  0
 13 24  1  0
  2  3  1  0
 24 25  2  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 29 24  1  0
 11 14  1  0
  2 30  1  0
  6  7  1  0
 30 31  1  0
 14 15  1  0
 27 32  1  0
M  END

><pIC50 value against TTDR00538>
6.57186520597121

><pIC50 value against TTDS00249>
6.52958950902407

$$$$

  CDK    6/4/10,11:42

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.4340   -2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480   -2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871   -3.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000   -2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2543   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5241   -2.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284   -2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601   -1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1696   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9930   -2.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3739   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9253   -1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1034   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1980   -2.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6431   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4672   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462   -1.9324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5772   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4013   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7805   -0.5049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2236   -3.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840   -2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  9  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.09691001300806

><pIC50 value against TTDS00249>
6.38721614328026

$$$$

  CDK    9/16/09,9:58

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.5070  -21.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9041  -22.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7287  -22.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9228  -20.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7461  -20.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500  -21.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9765  -21.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3999  -20.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910  -20.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1658  -20.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7602  -19.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319  -22.0790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467  -21.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616  -22.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765  -21.6663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6914  -22.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062  -21.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587  -22.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7109  -21.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983  -20.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909  -20.8447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148  -22.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425  -22.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211  -21.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800  -18.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0095  -18.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4291  -18.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0235  -17.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937  -17.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7778  -18.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4402  -16.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0315  -15.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4483  -15.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2721  -15.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6888  -14.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2800  -13.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4503  -13.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0374  -14.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7859  -16.6288    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0391  -13.0659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
 19  1  1  0  0  0  0 
 10  5  1  0  0  0  0 
 12 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 12 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 11 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 14 15  1  0  0  0  0 
 28 31  1  0  0  0  0 
  1  2  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
  7  8  2  0  0  0  0 
 33 34  2  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  1  0  0  0  0 
 17 18  2  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
  8  9  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 33  1  0  0  0  0 
  4  1  1  0  0  0  0 
 29 39  1  0  0  0  0 
  9 10  2  0  0  0  0 
 37 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8

><pIC50 value against TTDS00249>
8

$$$$

  CDK    9/16/09,9:40

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.7806    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    1.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    3.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    3.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -0.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -3.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396   -1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -1.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -3.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.52287874528034

><pIC50 value against TTDS00249>
6.04575749056067

$$$$

          05080814032D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    0.4125  -29.1073    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1295  -28.6937    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1266  -27.8626    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4107  -27.4531    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3028  -28.6942    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3016  -27.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0858  -27.6131    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5717  -28.2798    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0878  -28.9479    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4069  -26.6275    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1200  -26.2115    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8346  -26.6258    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8220  -24.9746    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1124  -25.3924    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5440  -25.3839    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5468  -26.2062    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3296  -26.4578    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8108  -25.7908    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3251  -25.1272    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5776  -24.3411    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3846  -24.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9340  -24.7801    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7403  -24.6062    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9934  -23.8194    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4341  -23.2064    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6298  -23.3835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2945  -25.2181    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3397  -26.8275    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1470  -26.6546    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3983  -25.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2016  -25.6952    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7584  -26.3052    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5061  -27.0924    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6970  -27.2693    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5650  -26.1293    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1207  -26.7400    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8160  -25.3427    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
  6  7  2  0     0  0
 35 36  1  0     0  0
  7  8  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7

><pIC50 value against TTDS00249>
6.95860731484177

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    0.3618   -2.4688    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0811   -2.0553    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0780   -1.2243    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3598   -0.8155    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3512   -2.0559    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3498   -1.2267    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1376   -0.9685    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6264   -1.6392    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1401   -2.3108    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5340   -0.2450    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3588   -0.2265    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7553    0.4970    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5800    0.5155    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9802    1.2408    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8014    1.2611    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2335    0.5580    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.8384   -0.1673    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0111   -0.1894    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0582    0.5797    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3566    0.0095    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0694    0.4248    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7832    0.0115    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4956    0.4261    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4928    1.2520    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7718    1.6615    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0623    1.2446    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2052    1.6682    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9217    1.2595    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6340    1.6756    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3522    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0640    1.6779    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0602    2.5038    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3386    2.9124    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6296    2.4946    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7805    1.2688    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7656    2.4865    0.0000 Cl  0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
  4 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  1  1  0     0  0
 24 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  3  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 13 18  1  0     0  0
 31 35  1  0     0  0
 14 15  1  0     0  0
 25 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00249>
9

$$$$

          11280715292D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    7.2417   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -3.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -3.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7792   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -4.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3167   -2.0417    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.0417   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10 13  1  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13 11  2  0     0  0
 14 15  2  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17 12  2  0     0  0
 18 16  2  0     0  0
 19  8  2  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 18  1  0     0  0
 23 28  1  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 29  2  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 16  1  0     0  0
 30 26  1  0     0  0
 31 23  1  0     0  0
 32 23  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 14 12  1  0     0  0
  7  4  2  0     0  0
 30 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9.13667713987954

><pIC50 value against TTDS00249>
7.85387196432176

$$$$

          11280715132D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -0.4125   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4208   -0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0125   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -2.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958   -1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1042   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0125   -2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4500   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -1.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6542   -0.5792    0.0000 Br  0  0  0  0  0  0           0  0  0
   -4.5833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1375   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1000   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 15  1  0     0  0
 19 11  2  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 14  1  0     0  0
 23 24  2  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
  8  6  1  0     0  0
 19 17  1  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.04575749056067

><pIC50 value against TTDS00249>
5.84527179255984

$$$$

  Mrv0541 04051115152D          

 27 29  0  0  0  0            999 V2000
   -2.8453    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    2.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    3.2178    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    0.7428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -1.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -0.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -1.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -0.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 25  1  0  0  0  0
 26 25  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 22 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 18 19  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 17 16  1  0  0  0  0
 10 11  2  0  0  0  0
 16 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 10  1  0  0  0  0
 15 14  1  0  0  0  0
  9  8  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  2  0  0  0  0
  7  8  1  0  0  0  0
 13 12  1  0  0  0  0
  1  7  2  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
9.65757731917779

><pIC50 value against TTDS00249>
6.52143350440616

$$$$

          11280715422D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
   -0.4458   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1458   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1458   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.5458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8792    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5500    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1708   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875    1.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.8458   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 14  2  0     0  0
 24 26  2  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 30  1  0     0  0
 28 22  1  0     0  0
 29 12  1  0     0  0
 30 21  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 27  1  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 31  1  0     0  0
 37 34  1  0     0  0
 38 35  1  0     0  0
 39 36  1  0     0  0
 40 39  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 40 38  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.54515513999149

><pIC50 value against TTDS00249>
7.55284196865778

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.2181   -8.6916    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2193   -9.5190    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5044   -9.9319    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7880   -9.5185    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7909   -8.6880    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5062   -8.2789    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0729   -9.9299    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9341   -9.9309    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3591   -9.5163    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3561   -9.9277    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3527  -10.7511    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0670  -11.1624    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7818  -10.7487    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7778   -9.9194    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0630   -9.5119    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3624  -11.1625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4974  -11.1591    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4998  -11.9841    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7850  -12.3966    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7870  -13.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5032  -13.6321    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2133  -12.3902    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2182  -13.2107    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9253  -11.9734    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375  -11.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500  -11.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -11.5492    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7787  -11.1332    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7745  -10.3069    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0524   -9.8984    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3433  -10.3167    0.0000 N   0  0  0  0  0  0           0  0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
 11 16  1  0     0  0
  2  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.11350927482752

><pIC50 value against TTDS00249>
7.22184874961636

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.3292   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7875   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2708   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -0.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3292   -1.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7458   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083   -1.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -0.1542    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.8708   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8833   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  7  1  0     0  0
  5  4  3  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 20  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 26  1  0     0  0
 17 15  2  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 14  2  0     0  0
 23 21  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 29  2  0     0  0
 29 15  1  0     0  0
 30 28  1  0     0  0
 11  8  1  0     0  0
 22 19  1  0     0  0
 30 21  2  0     0  0
 16 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.02227639471115

><pIC50 value against TTDS00249>
6.90657831483776

$$$$

          11280715472D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    2.6125   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -0.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7292   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -4.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708   -6.7875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3750   -5.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1833   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1042   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8 16  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11 22  2  0     0  0
 12 21  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 11  1  0     0  0
 17 19  2  0     0  0
 18 31  1  0     0  0
 19 18  1  0     0  0
 20  7  1  0     0  0
 21 29  1  0     0  0
 22 23  1  0     0  0
 23 14  1  0     0  0
 24 25  2  0     0  0
 25 18  1  0     0  0
 26 13  2  0     0  0
 27 13  1  0     0  0
 28  4  1  0     0  0
 29 23  2  0     0  0
 30 20  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 27  1  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 28  1  0     0  0
 37 34  1  0     0  0
 38 35  2  0     0  0
 39 38  1  0     0  0
  2  6  2  0     0  0
 10 15  2  0     0  0
 11 12  1  0     0  0
  8  7  1  0     0  0
 17 24  1  0     0  0
 37 39  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00249>
7.52287874528034

$$$$

  SciTegic02291217272D

 43 47  0  0  0  0            999 V2000
   -2.4931  -10.0833    0.0000 N   0  0
   -2.4943  -10.9107    0.0000 C   0  0
   -1.7794  -11.3235    0.0000 N   0  0
   -1.0630  -10.9102    0.0000 C   0  0
   -1.0659  -10.0797    0.0000 C   0  0
   -1.7812   -9.6705    0.0000 C   0  0
   -1.7837   -8.8455    0.0000 N   0  0
   -0.3479  -11.3216    0.0000 O   0  0
    0.3659  -10.9079    0.0000 C   0  0
    1.0777  -11.3198    0.0000 C   0  0
    1.7910  -10.9068    0.0000 C   0  0
    1.7902  -10.0809    0.0000 C   0  0
    1.0700   -9.6697    0.0000 C   0  0
    0.3597  -10.0850    0.0000 C   0  0
   -2.4994   -8.4352    0.0000 C   0  0
   -2.4985   -7.6109    0.0000 C   0  0
   -3.2134   -7.2006    0.0000 C   0  0
   -3.9276   -7.6153    0.0000 C   0  0
   -3.9225   -8.4446    0.0000 C   0  0
   -3.2070   -8.8511    0.0000 C   0  0
   -4.6342   -8.8617    0.0000 Cl  0  0
   -4.6438   -7.2059    0.0000 O   0  0
   -4.6474   -6.3809    0.0000 C   0  0
   -3.9347   -5.9653    0.0000 C   0  0
   -3.2171   -6.3772    0.0000 C   0  0
   -2.5049   -5.9623    0.0000 C   0  0
   -2.5080   -5.1364    0.0000 C   0  0
   -3.2293   -4.7272    0.0000 C   0  0
   -3.9385   -5.1444    0.0000 C   0  0
   -1.7888   -6.3720    0.0000 F   0  0
    1.0658   -8.8447    0.0000 N   0  0
    1.7782   -8.4286    0.0000 C   0  0
    1.7740   -7.6036    0.0000 O   0  0
    2.4948   -8.8375    0.0000 C   0  0
    3.2071   -8.4213    0.0000 C   0  0
    3.9234   -8.8318    0.0000 C   0  0
    4.6353   -8.4164    0.0000 C   0  0
    4.6315   -7.5905    0.0000 C   0  0
    3.9099   -7.1818    0.0000 C   0  0
    3.2010   -7.5996    0.0000 C   0  0
    2.4832   -7.1930    0.0000 F   0  0
    5.3433   -7.1734    0.0000 F   0  0
    5.3517   -8.8256    0.0000 F   0  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 15 16  2  0
 32 34  1  0
  4  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
 36 37  1  0
 17 18  2  0
 37 38  2  0
  8  9  1  0
 38 39  1  0
 18 19  1  0
 39 40  2  0
 40 35  1  0
  4  5  1  0
 40 41  1  0
 19 20  2  0
 38 42  1  0
 20 15  1  0
 37 43  1  0
M  END

><pIC50 value against TTDR00538>
6.20273245916928

><pIC50 value against TTDS00249>
6.07883394936226

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.5122   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -2.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -2.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -1.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -2.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    0.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641    0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723    1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    1.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    2.5713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640   -1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -0.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811    0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037    0.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    2.5636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  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 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 19 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.35654732351381

><pIC50 value against TTDS00249>
6.74472749489669

$$$$

          11280715212D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    1.8750   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1042   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4208   -0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7125   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1833   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4833   -0.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1542    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917    0.0375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3917    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917    1.8083    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4208   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2458   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0083   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0208    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 17  2  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 20  2  0     0  0
 19  7  2  0     0  0
 20  9  1  0     0  0
 21 25  1  0     0  0
 22 24  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25 27  2  0     0  0
 26 16  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 12  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
 33 29  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
  8 12  1  0     0  0
 19  4  1  0     0  0
 21 16  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.32

><pIC50 value against TTDS00249>
5.01863449092146

$$$$

          11280715042D 1   1.00000     0.00000     0

 42 48  0     0  0            999 V2000
   -1.0250   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -4.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958   -0.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -6.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2375   -4.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8833   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4833   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6458   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3958   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0625   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6625   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11 15  1  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 25  1  0     0  0
 16  3  2  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19 22  2  0     0  0
 20 28  1  0     0  0
 21  7  1  0     0  0
 22 20  1  0     0  0
 23 17  2  0     0  0
 24 11  1  0     0  0
 25 31  2  0     0  0
 26  6  2  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 29 12  2  0     0  0
 30 36  1  0     0  0
 31 27  1  0     0  0
 32 24  1  0     0  0
 33 18  1  0     0  0
 34 18  1  0     0  0
 35 14  1  0     0  0
 36 34  1  0     0  0
 37 33  1  0     0  0
 38 32  1  0     0  0
 39 32  2  0     0  0
 40 39  1  0     0  0
 41 38  2  0     0  0
 42 40  2  0     0  0
  5  3  1  0     0  0
 13  4  2  0     0  0
 16 23  1  0     0  0
 15 20  2  0     0  0
 30 37  1  0     0  0
 19 11  1  0     0  0
 42 41  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.34678748622466

><pIC50 value against TTDS00249>
7

$$$$

  SciTegic05231210502D

 38 42  0  0  0  0            999 V2000
    2.4217   -2.6517    0.0000 C   0  0
    2.7572   -1.8980    0.0000 S   0  0
    3.5109   -2.2336    0.0000 O   0  0
    2.0036   -1.5624    0.0000 O   0  0
    3.0928   -1.1443    0.0000 C   0  0
    3.9133   -1.0581    0.0000 C   0  0
    4.2488   -0.3044    0.0000 N   0  0
    5.0693   -0.2182    0.0000 C   0  0
    5.4049    0.5355    0.0000 C   0  0
    4.9924    1.2500    0.0000 C   0  0
    5.5444    1.8631    0.0000 C   0  0
    6.2981    1.5275    0.0000 C   0  0
    6.2119    0.7070    0.0000 O   0  0
    7.0126    1.9400    0.0000 C   0  0
    7.0126    2.7650    0.0000 C   0  0
    7.7270    3.1775    0.0000 C   0  0
    8.4415    2.7650    0.0000 C   0  0
    9.1560    3.1775    0.0000 N   0  0
    9.8704    2.7650    0.0000 C   0  0
    9.8704    1.9400    0.0000 N   0  0
    9.1560    1.5275    0.0000 C   0  0
    9.1560    0.7025    0.0000 N   0  0
    8.4415    0.2900    0.0000 C   0  0
    8.4415   -0.5350    0.0000 C   0  0
    7.7270   -0.9475    0.0000 C   0  0
    7.0126   -0.5350    0.0000 C   0  0
    6.2981   -0.9475    0.0000 O   0  0
    6.2981   -1.7725    0.0000 C   0  0
    7.0126   -2.1850    0.0000 C   0  0
    7.7270   -1.7725    0.0000 C   0  0
    8.4415   -2.1850    0.0000 C   0  0
    8.4415   -3.0100    0.0000 C   0  0
    7.7270   -3.4225    0.0000 C   0  0
    7.0126   -3.0100    0.0000 C   0  0
    7.0126    0.2900    0.0000 C   0  0
    7.7270    0.7025    0.0000 C   0  0
    8.4415    1.9400    0.0000 C   0  0
    7.7270    1.5275    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 26 35  1  0
 35 36  2  0
 23 36  1  0
 21 37  1  0
 17 37  1  0
 37 38  2  0
 14 38  1  0
M  END

><pIC50 value against TTDR00538>
7.56863623584101

><pIC50 value against TTDS00249>
7.58502665202918

$$$$

  CDK    9/16/09,9:56

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.3855  -30.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697  -30.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6541  -30.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673  -29.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3834  -29.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4792  -30.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998  -30.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249  -30.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6098  -30.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6098  -29.5307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3945  -29.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3920  -30.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1027  -31.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8163  -30.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8149  -29.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1037  -29.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971  -28.5484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7998  -28.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5213  -28.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2237  -28.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2011  -27.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704  -26.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7711  -27.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4446  -26.0375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.9033  -26.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6205  -27.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6279  -28.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177  -28.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9248  -29.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6436  -29.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3567  -29.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3461  -28.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0764  -29.6646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146  -29.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061  -28.4838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016  -27.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847  -27.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811  -28.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312  -28.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 34  1  6  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  1  0  0  0  0 
 36 37  1  0  0  0  0 
  8  9  2  0  0  0  0 
 35 38  2  0  0  0  0 
 17 18  1  0  0  0  0 
 35 39  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
7.06048074738138

$$$$

  SciTegic01161211253D

 30 32  0  0  0  0            999 V2000
    1.5694  -11.1458    0.0000 C   0  0
    1.5682  -11.9732    0.0000 C   0  0
    2.2831  -12.3860    0.0000 C   0  0
    2.2813  -10.7330    0.0000 C   0  0
    2.9966  -11.1422    0.0000 C   0  0
    2.9974  -11.9690    0.0000 C   0  0
    3.7127  -12.3800    0.0000 N   0  0
    4.4277  -11.9652    0.0000 C   0  0
    4.4230  -11.1352    0.0000 N   0  0
    3.7071  -10.7280    0.0000 C   0  0
    0.8548  -10.7335    0.0000 O   0  0
    3.7027   -9.9030    0.0000 N   0  0
    4.4150   -9.4867    0.0000 C   0  0
    5.1270   -9.8989    0.0000 C   0  0
    5.8388   -9.4833    0.0000 C   0  0
    5.8349   -8.6574    0.0000 C   0  0
    5.1132   -8.2489    0.0000 C   0  0
    4.4044   -8.6668    0.0000 C   0  0
    0.1405  -11.1461    0.0000 C   0  0
   -0.5741  -10.7338    0.0000 C   0  0
   -1.2885  -11.1465    0.0000 C   0  0
   -2.0031  -10.7341    0.0000 C   0  0
   -2.7174  -11.1468    0.0000 C   0  0
    6.5552   -9.8923    0.0000 Cl  0  0
   -3.4320  -10.7345    0.0000 C   0  0
    6.5466   -8.2402    0.0000 F   0  0
   -4.1464  -11.1472    0.0000 C   0  0
   -4.8609  -10.7348    0.0000 N   0  0
   -4.1462  -11.9722    0.0000 O   0  0
   -5.5753  -11.1475    0.0000 O   0  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 15 24  1  0
  2  3  1  0
 23 25  1  0
 10 12  1  0
 16 26  1  0
  5  6  1  0
 25 27  1  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 27 29  2  0
 13 14  2  0
 28 30  1  0
M  END

><pIC50 value against TTDR00538>
7.07468790850035

><pIC50 value against TTDS00249>
7.36151074304536

$$$$

  SciTegic01161211263D

 43 49  0  0  0  0            999 V2000
    4.5247  -13.8902    0.0000 N   0  0
    5.2412  -13.4769    0.0000 C   0  0
    5.2383  -12.6463    0.0000 N   0  0
    4.5229  -12.2372    0.0000 C   0  0
    3.8099  -13.4773    0.0000 C   0  0
    3.8112  -12.6484    0.0000 C   0  0
    3.0232  -12.3911    0.0000 S   0  0
    2.5349  -13.0610    0.0000 C   0  0
    3.0212  -13.7322    0.0000 C   0  0
    4.5211  -11.4122    0.0000 N   0  0
    1.7099  -13.0598    0.0000 C   0  0
    0.8833  -13.0542    0.0000 C   0  0
    0.0584  -13.0486    0.0000 C   0  0  2  0  0  0
   -0.4234  -12.3733    0.0000 C   0  0
   -1.2097  -12.6229    0.0000 C   0  0  2  0  0  0
   -1.2153  -13.4479    0.0000 C   0  0
   -0.4324  -13.7081    0.0000 N   0  0
   -1.9205  -12.2041    0.0000 O   0  0
   -1.9136  -11.3792    0.0000 C   0  0
   -2.6246  -10.9607    0.0000 N   0  0
   -1.1957  -10.9727    0.0000 O   0  0
   -2.6161  -10.1339    0.0000 C   0  0
   -3.3230   -9.7155    0.0000 C   0  0
   -4.0433  -10.1185    0.0000 O   0  0
   -4.0522  -10.9444    0.0000 C   0  0
   -3.3408  -11.3674    0.0000 C   0  0
    5.2347  -10.9981    0.0000 C   0  0
    5.9469  -11.4120    0.0000 C   0  0
    5.9383   -9.7620    0.0000 C   0  0
    5.2281  -10.1777    0.0000 C   0  0
    6.6587  -10.1728    0.0000 C   0  0
    6.6631  -10.9967    0.0000 C   0  0
    7.4481  -11.2472    0.0000 C   0  0
    7.9289  -10.5780    0.0000 C   0  0
    7.4406   -9.9147    0.0000 N   0  0
    7.6912   -9.1287    0.0000 C   0  0
    8.4973   -8.9527    0.0000 C   0  0
    8.7479   -8.1667    0.0000 C   0  0
    9.5560   -7.9953    0.0000 C   0  0
    9.8067   -7.2101    0.0000 C   0  0
    9.2511   -6.5991    0.0000 C   0  0
    8.4414   -6.7785    0.0000 C   0  0
    8.1945   -7.5635    0.0000 C   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 28 32  1  0
 13 14  1  0
 31 29  1  0
  2  3  1  0
 29 30  2  0
 30 27  1  0
 31 32  2  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  1  0
  7  8  1  0
 37 38  1  0
 15 18  1  6
 38 39  2  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
  9  5  1  0
 41 42  1  0
 20 19  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDR00538>
5.5003129173816

><pIC50 value against TTDS00249>
5.57511836336893

$$$$

          11280715352D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    5.9417    1.3208    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6083   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250    0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5375   -2.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1625   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7292   -1.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1125   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8750   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625    3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6 20  1  0     0  0
  7 16  1  0     0  0
  8  2  2  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12 14  1  0     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15  4  2  0     0  0
 16 11  1  0     0  0
 17 27  1  0     0  0
 18  3  1  0     0  0
 19  1  1  0     0  0
 20 32  1  0     0  0
 21 10  1  0     0  0
 22 23  2  0     0  0
 23 13  1  0     0  0
 24  9  1  0     0  0
 25  6  2  0     0  0
 26  6  2  0     0  0
 27 31  1  0     0  0
 28  8  1  0     0  0
 29 30  1  0     0  0
 30 18  2  0     0  0
 31 21  2  0     0  0
 32 28  1  0     0  0
 33  6  1  0     0  0
 34 19  1  0     0  0
 35 34  2  0     0  0
 36 34  1  0     0  0
 37 36  2  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
 15  9  1  0     0  0
 27 24  2  0     0  0
 39 38  2  0     0  0
 22 18  1  0     0  0
 29 16  2  0     0  0
  8 12  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.92081875395237

><pIC50 value against TTDS00249>
7.92081875395237

$$$$

  CDK    9/16/09,9:55

 42 47  0  0  0  0  0  0  0  0999 V2000
   13.7960  -19.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0618  -18.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5716  -18.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7889  -18.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847  -18.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1133  -17.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3607  -18.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2837  -19.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7102  -18.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378  -18.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0240  -19.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0240  -18.1511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8073  -18.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8077  -19.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5182  -19.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2291  -19.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2312  -18.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5198  -17.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2314  -16.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9453  -17.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6606  -16.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6596  -15.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9425  -15.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2275  -15.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3782  -17.1727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.3747  -15.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0889  -15.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8041  -15.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5180  -15.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2323  -15.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2294  -14.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5069  -14.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7974  -14.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9462  -15.9280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6886  -17.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7674  -17.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993  -16.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3498  -16.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2726  -17.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447  -18.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838  -19.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5179  -17.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  5  9  3  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 12 10  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  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 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 30 34  1  0  0  0  0 
  7 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  1  1  0  0  0  0 
 35 40  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
  2  5  1  6  0  0  0 
  4  6  1  1  0  0  0 
  1 41  1  0  0  0  0 
 41  2  1  0  0  0  0 
 18 42  1  0  0  0  0 
 42 19  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00249>
7.49485002168009

$$$$

          11280715042D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -0.9708   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -6.9417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4833   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -7.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1833   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1125   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -4.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0458   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -6.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0042   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7500   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0375   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  3  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17 26  1  0     0  0
 18 17  3  0     0  0
 19 14  2  0     0  0
 20 29  1  0     0  0
 21  5  2  0     0  0
 22 16  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 35  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 28  1  0     0  0
 30 12  1  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
 33 34  1  0     0  0
 34 22  2  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 33  2  0     0  0
  4  3  1  0     0  0
 11  9  2  0     0  0
 19 13  1  0     0  0
 37 26  1  0     0  0
 25 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.74472749489669

><pIC50 value against TTDS00249>
7.39794000867204

$$$$

  SciTegic01161211253D

 32 34  0  0  0  0            999 V2000
    1.4277  -17.0083    0.0000 C   0  0
    1.4266  -17.8357    0.0000 C   0  0
    2.1414  -18.2485    0.0000 C   0  0
    2.1396  -16.5955    0.0000 C   0  0
    2.8550  -17.0047    0.0000 C   0  0
    2.8557  -17.8315    0.0000 C   0  0
    3.5710  -18.2425    0.0000 N   0  0
    4.2861  -17.8277    0.0000 C   0  0
    4.2813  -16.9977    0.0000 N   0  0
    3.5654  -16.5905    0.0000 C   0  0
    0.7132  -16.5960    0.0000 O   0  0
    0.7118  -18.2476    0.0000 O   0  0
   -0.0024  -17.8345    0.0000 C   0  0
    3.5610  -15.7655    0.0000 N   0  0
    4.2733  -15.3492    0.0000 C   0  0
    4.9853  -15.7614    0.0000 C   0  0
    5.6971  -15.3458    0.0000 C   0  0
    5.6932  -14.5199    0.0000 C   0  0
    4.9715  -14.1114    0.0000 C   0  0
    4.2627  -14.5293    0.0000 C   0  0
   -0.0012  -17.0086    0.0000 C   0  0
   -0.7158  -16.5963    0.0000 C   0  0
   -1.4301  -17.0090    0.0000 C   0  0
   -2.1447  -16.5966    0.0000 C   0  0
   -2.8591  -17.0093    0.0000 C   0  0
    6.4136  -15.7548    0.0000 Cl  0  0
   -3.5737  -16.5970    0.0000 C   0  0
    6.4049  -14.1027    0.0000 F   0  0
   -4.2880  -17.0097    0.0000 C   0  0
   -5.0026  -16.5973    0.0000 N   0  0
   -4.2878  -17.8347    0.0000 O   0  0
   -5.7170  -17.0100    0.0000 O   0  0
  1  2  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 11 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  1  0
  2 12  1  0
 17 26  1  0
  5  6  1  0
 25 27  1  0
 12 13  1  0
 18 28  1  0
  3  6  2  0
 27 29  1  0
 10 14  1  0
 29 30  1  0
  6  7  1  0
 29 31  2  0
 14 15  1  0
 30 32  1  0
M  END

><pIC50 value against TTDR00538>
8.50863830616573

><pIC50 value against TTDS00249>
7.72124639904717

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
    3.3277  -23.3500    0.0000 C   0  0
    3.3266  -24.1773    0.0000 C   0  0
    4.0414  -24.5902    0.0000 C   0  0
    4.7578  -24.1769    0.0000 C   0  0
    4.7550  -23.3463    0.0000 C   0  0
    4.0396  -22.9372    0.0000 C   0  0
    5.4694  -24.5908    0.0000 C   0  0
    5.4416  -25.4157    0.0000 N   0  0
    6.2174  -25.6965    0.0000 N   0  0
    6.7242  -25.0454    0.0000 C   0  0
    6.2615  -24.3624    0.0000 C   0  0
    7.5477  -25.0711    0.0000 C   0  0
    7.9357  -25.8004    0.0000 C   0  0
    8.7595  -25.8280    0.0000 C   0  0
    9.1962  -25.1270    0.0000 C   0  0
    8.8032  -24.3968    0.0000 C   0  0
    7.9806  -24.3728    0.0000 C   0  0
    6.4415  -26.4906    0.0000 C   0  0
    5.9348  -27.1417    0.0000 N   0  0
    6.3973  -27.8248    0.0000 C   0  0
    7.1900  -27.5959    0.0000 C   0  0
    7.2172  -26.7714    0.0000 S   0  0
    6.1166  -28.6005    0.0000 O   0  0
    2.6132  -22.9376    0.0000 Br  0  0
   10.0208  -25.1531    0.0000 C   0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.25336580106242

><pIC50 value against TTDS00249>
5.15242734085789

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    0.3027  -27.5395    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3016  -28.3669    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0163  -28.7797    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0145  -27.1269    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7299  -27.5359    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7306  -28.3627    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4458  -28.7736    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1609  -28.3589    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1561  -27.5290    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4402  -27.1218    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4358  -26.2969    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1481  -25.8807    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8637  -26.2948    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5754  -25.8793    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5715  -25.0534    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8498  -24.6450    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1411  -25.0628    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4118  -27.1273    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1261  -27.5399    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8407  -27.1276    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1259  -28.3649    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5581  -26.7147    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2831  -24.6363    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8426  -23.8200    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.2732  -26.3031    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9870  -26.7166    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7019  -26.3051    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7036  -25.4824    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4145  -25.0710    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1308  -25.4810    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1316  -26.3068    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4162  -26.7228    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 15 23  1  0     0  0
 10 11  1  0     0  0
 16 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.76955107862173

><pIC50 value against TTDS00249>
8.63827216398241

$$$$

  SciTegic12111210002D

 19 20  0  0  0  0            999 V2000
   -1.1458   -0.5000    0.0000 C   0  0
    0.8917   -0.4750    0.0000 C   0  0
   -0.1000   -1.0542    0.0000 S   0  0
   -2.1375   -1.0875    0.0000 C   0  0
    1.8792   -1.0375    0.0000 C   0  0
   -3.1333   -0.5250    0.0000 C   0  0
    2.8792   -0.4500    0.0000 C   0  0
    0.8917    0.6333    0.0000 C   0  0
   -1.1458    0.6458    0.0000 C   0  0
   -3.1333    0.6208    0.0000 C   0  0
    2.8917    0.6833    0.0000 C   0  0
    1.8542    1.2583    0.0000 C   0  0
   -2.1375    1.2083    0.0000 C   0  0
   -4.1250   -1.1375    0.0000 Cl  0  0
    3.8750   -1.0042    0.0000 Cl  0  0
    1.8792   -2.1542    0.0000 O   0  0
   -2.1625   -2.2542    0.0000 O   0  0
   -2.1375    2.3500    0.0000 Cl  0  0
    1.8542    2.3625    0.0000 Cl  0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  2  2  0
  6  4  2  0
  7  5  1  0
  8  2  1  0
  9  1  2  0
 10 13  2  0
 11 12  1  0
 12  8  2  0
 13  9  1  0
 14  6  1  0
 15  7  1  0
 16  5  1  0
 17  4  1  0
 18 13  1  0
 19 12  1  0
  6 10  1  0
  7 11  2  0
M  END

><pIC50 value against TTDR00538>
6.21183162885883

><pIC50 value against TTDS00249>
5.66816795556375

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   16.5620  -19.6762    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4996  -18.3403    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0456  -19.0309    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2967  -18.5588    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3338  -19.3856    0.0000 N   0  0  3  0  0  0           0  0  0
   18.0672  -19.7650    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7639  -19.3187    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7225  -18.4891    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9888  -18.1134    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2083  -17.5685    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9481  -17.2894    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6413  -16.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3760  -17.2233    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2897  -15.5755    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5998  -16.0243    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0303  -15.9526    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0657  -16.7740    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8581  -16.9942    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3122  -16.3087    0.0000 N   0  0  0  0  0  0           0  0  0
   20.8006  -15.6650    0.0000 N   0  0  3  0  0  0           0  0  0
   21.0215  -14.8701    0.0000 C   0  0  0  0  0  0           0  0  0
   21.8203  -14.6639    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3967  -15.2535    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1949  -15.0479    0.0000 C   0  0  0  0  0  0           0  0  0
   23.4165  -14.2523    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8336  -13.6623    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0376  -13.8711    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7725  -15.6370    0.0000 F   0  0  0  0  0  0           0  0  0
   15.3942  -17.4347    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8714  -18.0729    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0572  -17.9393    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5344  -18.5774    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7203  -18.4437    0.0000 C   0  0  0  0  0  0           0  0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 30 31  1  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.30980391997149

><pIC50 value against TTDS00249>
6.3767507096021

$$$$

          11280715422D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.3083   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0000   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625    0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3750   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7417   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0583   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    2.5083    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5042    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    2.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4333   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.6083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0417    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8000   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3750   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1208   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4917   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8000   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 20  2  0     0  0
 17 18  1  0     0  0
 18 30  1  0     0  0
 19  7  2  0     0  0
 20  9  1  0     0  0
 21 29  1  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 26  1  0     0  0
 28 14  2  0     0  0
 29 32  2  0     0  0
 30 23  1  0     0  0
 31 15  1  0     0  0
 32 20  1  0     0  0
 33 35  1  0     0  0
 34 12  1  0     0  0
 35 24  1  0     0  0
 36 33  1  0     0  0
 37 33  1  0     0  0
 38 34  1  0     0  0
 39 38  1  0     0  0
 12  8  1  0     0  0
 19  4  1  0     0  0
 21 15  2  0     0  0
 25 27  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.55752023093555

><pIC50 value against TTDS00249>
6.88272870434424

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    1.4015   -4.5760    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4002   -5.4040    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1135   -5.8170    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8331   -5.4035    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8299   -4.5721    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1116   -4.1630    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5427   -4.1558    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1076   -3.3377    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8205   -2.9217    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8166   -2.0964    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5295   -1.6804    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6864   -4.1639    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0281   -4.5772    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7420   -4.1631    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7355   -5.8138    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0245   -5.3989    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4557   -5.4019    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4601   -4.5779    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2452   -4.3274    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7260   -4.9967    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2380   -5.6607    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6561   -6.3736    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4813   -6.3682    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8853   -5.6492    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7098   -5.6435    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1280   -6.3560    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7157   -7.0759    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8924   -7.0781    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1175   -4.9259    0.0000 F   0  0  0  0  0  0           0  0  0
 14 18  1  0     0  0
  5  7  1  0     0  0
 17 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 18  2  0     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  1 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  2  0     0  0
 25 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.88605664769316

><pIC50 value against TTDS00249>
7.56863623584101

$$$$

          11280715522D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.9402   -4.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9391   -5.4607    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6539   -5.8735    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6521   -4.2205    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3675   -4.6297    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3663   -5.4627    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0832   -5.8780    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8058   -5.4648    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8070   -4.6317    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0856   -4.2119    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0856   -3.3869    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8001   -2.9744    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5110   -3.3882    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.9764    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2255   -2.1505    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5060   -1.7381    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7949   -2.1523    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2257   -4.2210    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9392   -3.3893    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5113   -4.6336    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
  2  3  2  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  1  2  1  0     0  0
 14 15  2  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
  4  1  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  2  0     0  0
  1 18  1  0     0  0
  6  7  2  0     0  0
 14 19  1  0     0  0
  7  8  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.39794000867204

><pIC50 value against TTDS00249>
6.05060999335509

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   13.2386   -8.4131    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9555   -7.9994    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9527   -7.1682    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2368   -6.7588    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5233   -7.9999    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5245   -7.1749    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7403   -6.9188    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2543   -7.5854    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7383   -8.2535    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2330   -5.9332    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9461   -5.5171    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6607   -5.9314    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6481   -4.2802    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9384   -4.6980    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3699   -4.6896    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3727   -5.5119    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4864   -6.1332    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6791   -5.9604    0.0000 N   0  0  3  0  0  0           0  0  0
   16.0827   -4.2728    0.0000 O   0  0  0  0  0  0           0  0  0
   16.0903   -5.9203    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.0781   -3.4472    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7907   -3.0304    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5052   -3.4399    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2173   -3.0238    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2131   -2.1973    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4908   -1.7887    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7816   -2.2072    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9344   -3.4329    0.0000 F   0  0  0  0  0  0           0  0  0
   10.1779   -6.6110    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3505   -6.6239    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4865   -5.1584    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8242   -5.9896    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7358   -4.8113    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9979   -5.1836    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 15 19  1  0     0  0
  9  5  1  0     0  0
 16 20  1  0     0  0
  4  6  1  0     0  0
 19 21  1  0     0  0
  4 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
 12 16  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  5  1  1  0     0  0
 24 28  1  0     0  0
 15 13  1  0     0  0
 18 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 18 31  1  0     0  0
 14 11  1  0     0  0
 30 32  1  0     0  0
 15 16  2  0     0  0
 31 33  1  0     0  0
 32 34  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.31875876262441

><pIC50 value against TTDS00249>
7.38721614328026

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -2.0328   -2.8460    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0952   -1.5102    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5491   -2.2007    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2981   -1.7286    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2609   -2.5554    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5276   -2.9348    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1691   -2.4885    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1278   -1.6589    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6060   -1.2832    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3864   -0.7383    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6467   -0.4592    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0466   -0.0121    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7813   -0.3931    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6949    1.2546    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0052    0.8059    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4355    0.8776    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4709    0.0561    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2632   -0.1640    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7174    0.5214    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2058    1.1651    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4267    1.9600    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2255    2.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8019    1.5766    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    1.7822    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8216    2.5778    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2387    3.1678    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4427    2.9590    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1778    1.1932    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2005   -0.6046    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7234   -1.2428    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5375   -1.1091    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.8255   -0.3398    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6358   -0.2048    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1621   -0.8405    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8723   -1.6140    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0562   -1.7517    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 31 30  1  1     0  0
 31 32  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.08092190762393

><pIC50 value against TTDS00249>
7.22184874961636

$$$$

  CDK    9/16/09,9:50

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.6944   -8.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932   -9.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -9.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1245   -9.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1216   -8.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063   -7.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8324   -7.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8293   -6.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8396   -9.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4038   -6.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881   -6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6890   -5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9741   -5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2599   -5.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650   -6.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9805   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533   -7.0075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5437   -5.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -4.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8178   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -2.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887   -3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950   -4.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -4.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5484   -8.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2613   -7.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9756   -8.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6880   -7.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6854   -6.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9644   -6.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2549   -6.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  4  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
  7 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 30  2  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  2  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.11918640771921

><pIC50 value against TTDS00249>
6.11013827874181

$$$$

  SciTegic03151118422D

 25 26  0  0  0  0            999 V2000
    7.4282    6.0000    0.0000 C   0  0
    8.2942    3.5000    0.0000 C   0  0
    6.5622    6.5000    0.0000 C   0  0
    8.2942    4.5000    0.0000 C   0  0
    0.5000    3.0000    0.0000 C   0  0
    0.5000    2.0000    0.0000 C   0  0
    1.3660    3.5000    0.0000 C   0  0
    2.2321    2.0000    0.0000 C   0  0
    4.8301    4.5000    0.0000 C   0  0
    6.5622    3.5000    0.0000 C   0  0
    4.8301    1.5000    0.0000 C   0  0
    1.3660    1.5000    0.0000 C   0  0
    2.2321    3.0000    0.0000 C   0  0
    4.8301    3.5000    0.0000 C   0  0
    5.6962    3.0000    0.0000 C   0  0
    5.6962    5.0000    0.0000 C   0  0
    6.5622    4.5000    0.0000 C   0  0
    3.9641    3.0000    0.0000 C   0  0
    1.3660    0.5000    0.0000 I   0  0
    5.6962    2.0000    0.0000 N   0  0
    3.9641    2.0000    0.0000 N   0  0
    3.0981    3.5000    0.0000 N   0  0
    5.6962    6.0000    0.0000 O   0  0
    7.4282    5.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  3 23  1  0
  4 24  1  0
  5  6  2  0
  5  7  1  0
  6 12  1  0
  7 13  2  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
  9 16  1  0
 10 15  2  0
 10 17  1  0
 11 20  2  0
 11 21  1  0
 12 19  1  0
 13 22  1  0
 14 15  1  0
 14 18  1  0
 15 20  1  0
 16 17  2  0
 16 23  1  0
 17 24  1  0
 18 21  2  0
 18 22  1  0
M  END

><pIC50 value against TTDR00538>
9.19382002601611

><pIC50 value against TTDS00249>
7.16115090926274

$$$$

          11280715422D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   -0.3333   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4833   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375    2.2958    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8167   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    2.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9000    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500    0.6333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0792    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -0.6375    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4875   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3583   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12 16  1  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15 13  3  0     0  0
 16 27  1  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 23  2  0     0  0
 20  7  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23 10  1  0     0  0
 24 18  1  0     0  0
 25 24  2  0     0  0
 26 18  2  0     0  0
 27 29  2  0     0  0
 28 17  1  0     0  0
 29 23  1  0     0  0
 30 32  1  0     0  0
 31 14  1  0     0  0
 32 25  1  0     0  0
 33 34  1  0     0  0
 34 22  2  0     0  0
 35 21  1  0     0  0
 36 30  1  0     0  0
 37 30  1  0     0  0
 38 31  1  0     0  0
 14  9  1  0     0  0
 20  4  1  0     0  0
 16 17  2  0     0  0
 33 35  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.39469495385889

><pIC50 value against TTDS00249>
6.45842075605342

$$$$

  SciTegic01161211242D

 40 45  0  0  0  0            999 V2000
   10.4829   -2.1083    0.0000 N   0  0
   11.1949   -1.7000    0.0000 C   0  0
   11.1949   -0.8750    0.0000 N   0  0
   10.4829   -0.4583    0.0000 C   0  0
    9.7708   -1.7000    0.0000 C   0  0
    9.7709   -0.8704    0.0000 C   0  0
    8.9819   -0.6140    0.0000 C   0  0
    8.4942   -1.2852    0.0000 C   0  0
    8.9818   -1.9562    0.0000 N   0  0
   10.4848    0.3667    0.0000 N   0  0
   11.2003    0.7775    0.0000 C   0  0
   11.9117    0.3609    0.0000 C   0  0
   11.9106    2.0110    0.0000 C   0  0
   11.1985    1.5985    0.0000 C   0  0
   12.6291    1.5969    0.0000 C   0  0
   12.6264    0.7729    0.0000 C   0  0
   13.4093    0.5157    0.0000 C   0  0
   13.8959    1.1808    0.0000 N   0  0
   13.4136    1.8489    0.0000 N   0  0
   13.6711    2.6327    0.0000 C   0  0
   14.4786    2.8017    0.0000 C   0  0
   15.0288    2.1833    0.0000 C   0  0
   15.8357    2.3517    0.0000 C   0  0
   16.0938    3.1362    0.0000 C   0  0
   15.5390    3.7525    0.0000 C   0  0
   14.7342    3.5809    0.0000 C   0  0
    7.6692   -1.2852    0.0000 N   0  0
    7.2567   -1.9996    0.0000 C   0  0
    6.4317   -1.9996    0.0000 O   0  0
    7.6692   -2.7141    0.0000 O   0  0
    8.7270    0.1706    0.0000 C   0  0
    9.2791    0.7837    0.0000 C   0  0
    6.0192   -2.7141    0.0000 C   0  0
    5.1942   -2.7141    0.0000 C   0  0
    4.7817   -3.4285    0.0000 N   0  0
    3.9596   -3.4238    0.0000 C   0  0
    3.5472   -4.1342    0.0000 C   0  0
    3.9562   -4.8511    0.0000 C   0  0
    4.7821   -4.8531    0.0000 C   0  0
    5.1991   -4.1381    0.0000 C   0  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  3  4  2  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
 12 16  1  0
  8 27  1  0
  6  4  1  0
 27 28  1  0
 15 13  1  0
 28 29  1  0
  5  1  1  0
 28 30  2  0
 13 14  2  0
  7 31  1  0
 14 11  1  0
 31 32  1  0
 15 16  2  0
 29 33  1  0
  1  2  2  0
 33 34  1  0
  2  3  1  0
 34 35  1  0
 35 36  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END

><pIC50 value against TTDR00538>
7.42021640338319

><pIC50 value against TTDS00249>
7.55284196865778

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    8.6444  -25.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6432  -26.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581  -26.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3563  -24.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716  -25.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0724  -26.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -26.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027  -26.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4980  -25.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821  -24.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284  -26.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143  -26.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298  -24.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296  -24.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777  -24.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4900  -23.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2020  -24.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9138  -23.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9099  -22.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1882  -22.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794  -22.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6201  -22.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760  -22.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7009  -21.5662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5067  -21.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9233  -22.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7478  -22.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1567  -21.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7351  -20.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9119  -20.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995  -26.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854  -26.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706  -26.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622  -26.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495  -26.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446  -27.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586  -27.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775  -27.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283  -27.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1809  -21.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.49485002168009

><pIC50 value against TTDS00249>
7.49485002168009

$$$$

  SciTegic01161211222D

 21 22  0  0  0  0            999 V2000
    7.1941  -24.2293    0.0000 C   0  0
    6.4676  -23.8160    0.0000 C   0  0
    3.6117  -23.8160    0.0000 C   0  0
    5.7536  -24.2293    0.0000 C   0  0
    3.6117  -22.9892    0.0000 C   0  0
    4.3256  -24.2293    0.0000 C   0  0
    7.1941  -25.0560    0.0000 O   0  0
    5.0396  -23.8160    0.0000 C   0  0
    4.3256  -22.5759    0.0000 C   0  0
    7.9081  -23.8160    0.0000 O   0  0
    2.8977  -24.2293    0.0000 O   0  0
    5.0396  -22.9892    0.0000 C   0  0
    2.8977  -22.5759    0.0000 O   0  0
    8.6220  -24.2293    0.0000 C   0  0
   10.0541  -24.2293    0.0000 C   0  0
    9.3360  -23.8160    0.0000 C   0  0
   10.0500  -25.0560    0.0000 C   0  0
   10.7640  -23.8117    0.0000 C   0  0
   11.4779  -24.2209    0.0000 C   0  0
   10.7640  -25.4694    0.0000 C   0  0
   11.4820  -25.0518    0.0000 C   0  0
  2  1  1  0
  3  6  2  0
  4  2  2  0
  5  3  1  0
  6  8  1  0
  7  1  2  0
  8  4  1  0
  9 12  1  0
 10  1  1  0
 11  3  1  0
 12  8  2  0
 13  5  1  0
 14 10  1  0
 15 16  1  0
 16 14  1  0
 17 15  2  0
 18 15  1  0
 19 18  2  0
 20 17  1  0
 21 19  1  0
  9  5  2  0
 21 20  2  0
M  END

><pIC50 value against TTDR00538>
5.99783393824349

><pIC50 value against TTDS00249>
5.87647501905727

$$$$

          11280715482D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    1.9542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.8583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1667   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    0.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3833   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7 15  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11 18  2  0     0  0
 12 17  2  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 19  1  0     0  0
 19 13  1  0     0  0
 20 19  2  0     0  0
 21  6  1  0     0  0
 22  5  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 25  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  6  8  2  0     0  0
 10 14  2  0     0  0
 11 12  1  0     0  0
  7  4  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.02227639471115

><pIC50 value against TTDS00249>
5.85387196432176

$$$$

  SciTegic01161211253D

 28 30  0  0  0  0            999 V2000
   -0.5014   -0.0666    0.0000 C   0  0
   -0.5026   -0.8940    0.0000 C   0  0
    0.2122   -1.3069    0.0000 C   0  0
    0.2104    0.3461    0.0000 C   0  0
    0.9258   -0.0630    0.0000 C   0  0
    0.9266   -0.8898    0.0000 C   0  0
    1.6419   -1.3008    0.0000 N   0  0
    2.3569   -0.8860    0.0000 C   0  0
    2.3521   -0.0561    0.0000 N   0  0
    1.6362    0.3512    0.0000 C   0  0
   -1.2160    0.3457    0.0000 O   0  0
   -1.2174   -1.3059    0.0000 O   0  0
   -1.9315   -0.8929    0.0000 C   0  0
    1.6319    1.1761    0.0000 N   0  0
    2.3441    1.5924    0.0000 C   0  0
    3.0562    1.1803    0.0000 C   0  0
    3.7680    1.5959    0.0000 C   0  0
    3.7640    2.4218    0.0000 C   0  0
    3.0424    2.8303    0.0000 C   0  0
    2.3335    2.4123    0.0000 C   0  0
   -1.9304   -0.0670    0.0000 C   0  0
   -2.6449    0.3454    0.0000 C   0  0
   -3.3593   -0.0673    0.0000 C   0  0
   -4.0739    0.3450    0.0000 N   0  0
   -3.3591   -0.8923    0.0000 O   0  0
   -4.7883   -0.0677    0.0000 O   0  0
    4.4757    2.8390    0.0000 F   0  0
    4.4844    1.1869    0.0000 Cl  0  0
  3  6  2  0
 10 14  1  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 11 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 23 24  1  0
  2  3  1  0
 23 25  2  0
  2 12  1  0
 24 26  1  0
  5  6  1  0
 18 27  1  0
 12 13  1  0
 17 28  1  0
M  END

><pIC50 value against TTDR00538>
8.14874165128093

><pIC50 value against TTDS00249>
7.97469413473523

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -3.4940   -9.0382    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4953   -9.8658    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7823  -10.2788    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7843   -8.6255    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0662   -9.0343    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0651   -9.8617    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3493  -10.2726    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6338   -9.8574    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6389   -9.0268    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3554   -8.6196    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3600   -7.7946    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7883   -7.8005    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6479   -7.3781    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0643   -7.7902    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7759   -7.3744    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7718   -6.5485    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0499   -6.1402    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6588   -6.5584    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4833   -6.1310    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4926   -7.7831    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2006   -6.5385    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9122   -6.1210    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6265   -6.5319    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3376   -6.1151    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3322   -5.2892    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6099   -4.8819    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9018   -5.3011    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5046   -7.3913    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2172   -7.8071    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9335   -7.3980    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.6460   -7.8138    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9373   -6.5730    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2249   -6.1572    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6537   -6.1638    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6576   -5.3388    0.0000 O   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  1  1  0     0  0
 15 20  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
  4 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 11 13  1  0     0  0
 12 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 30 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 15 16  2  0     0  0
 32 34  1  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.45593195564972

><pIC50 value against TTDS00249>
8.39794000867204

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 43  0     1  0            999 V2000
    2.2098  -19.7331    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1461  -18.3938    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6946  -19.0860    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9457  -18.6148    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9818  -19.4423    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7163  -19.8211    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4105  -19.3737    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3699  -18.5429    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6350  -18.1683    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8546  -17.6217    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5950  -17.3436    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2902  -16.8950    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0261  -17.2757    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9360  -15.6313    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2494  -16.0771    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6784  -16.0077    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7126  -16.8296    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5072  -17.0478    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9634  -16.3612    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4488  -15.7203    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6724  -14.9231    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4694  -14.7156    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0457  -15.3064    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8466  -15.0994    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0662  -14.3058    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4829  -13.7148    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6890  -13.9252    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4243  -15.6895    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0408  -17.4891    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5185  -18.1284    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2952  -17.9958    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5832  -17.2221    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3927  -17.0878    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9234  -17.7246    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333  -18.4983    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8129  -18.6353    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8684  -19.1236    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4895  -19.8590    0.0000 C   0  0  0  0  0  0           0  0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 31 30  1  6     0  0
 31 32  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
  3 37  1  0     0  0
  7  8  1  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.36653154442041

><pIC50 value against TTDS00249>
6.60205999132796

$$$$

  CDK    9/16/09,9:58

 38 41  0  0  0  0  0  0  0  0999 V2000
   14.8160  -17.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8398  -18.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5682  -18.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5084  -16.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2373  -17.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2669  -18.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977  -18.5383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6995  -18.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6658  -17.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9346  -16.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9015  -16.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0866  -16.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865  -17.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6747  -17.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9615  -17.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2483  -17.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5326  -17.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8180  -17.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024  -17.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3877  -17.0130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6699  -16.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976  -16.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765  -17.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5995  -15.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3284  -16.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0260  -15.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9934  -14.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2572  -14.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5627  -14.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6908  -14.2938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4029  -13.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2606  -13.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1210  -14.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1206  -14.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323  -13.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8268  -13.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1037  -12.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3950  -13.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 22  2  0  0  0  0 
 20 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  1 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 32  2  0  0  0  0 
  1  2  2  0  0  0  0 
 30 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 31  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.03151705144607

><pIC50 value against TTDS00249>
6.83268266525182

$$$$

  SciTegic01161211263D

 45 51  0  0  0  0            999 V2000
   -3.6225  -15.5051    0.0000 N   0  0
   -3.6236  -16.3325    0.0000 C   0  0
   -2.9088  -16.7455    0.0000 N   0  0
   -2.9106  -15.0924    0.0000 C   0  0
   -2.1951  -15.5015    0.0000 C   0  0
   -2.1902  -16.3325    0.0000 C   0  0
   -1.3984  -16.5848    0.0000 N   0  0
   -0.9138  -15.9095    0.0000 N   0  0
   -1.4063  -15.2401    0.0000 C   0  0
   -2.9131  -14.2673    0.0000 N   0  0
   -1.1581  -14.4584    0.0000 C   0  0
   -0.3507  -14.2832    0.0000 C   0  0
   -1.4658  -13.0668    0.0000 C   0  0
   -1.7124  -13.8520    0.0000 C   0  0
   -1.1411  -17.3657    0.0000 C   0  0  2  0  0  0
   -1.6917  -17.9814    0.0000 C   0  0
   -1.4352  -18.7618    0.0000 C   0  0
   -0.6276  -18.9329    0.0000 C   0  0  2  0  0  0
   -0.0771  -18.3172    0.0000 C   0  0
   -0.3339  -17.5303    0.0000 C   0  0
   -0.3719  -19.7115    0.0000 N   0  0
   -0.9249  -20.3252    0.0000 C   0  0
   -0.6712  -21.1064    0.0000 C   0  0
    0.1356  -21.2807    0.0000 N   0  0
    0.6885  -20.6670    0.0000 C   0  0
    0.4346  -19.8792    0.0000 C   0  0
   -0.6561  -12.8870    0.0000 C   0  0
   -0.1056  -13.4969    0.0000 C   0  0
    0.6445  -13.1617    0.0000 N   0  0
    0.5575  -12.3447    0.0000 C   0  0
   -0.2463  -12.1751    0.0000 N   0  0
    1.1700  -11.7918    0.0000 C   0  0
    1.9549  -12.0456    0.0000 C   0  0
    2.1238  -12.8510    0.0000 C   0  0
    2.9080  -13.1050    0.0000 C   0  0
    3.5213  -12.5518    0.0000 C   0  0
    3.3452  -11.7415    0.0000 C   0  0
    2.5612  -11.4912    0.0000 C   0  0
    2.3845  -10.6854    0.0000 O   0  0
    2.9940  -10.1293    0.0000 C   0  0
    0.3891  -22.0657    0.0000 C   0  0
    1.1959  -22.2387    0.0000 C   0  0
    1.4495  -23.0238    0.0000 C   0  0
    2.2562  -23.1967    0.0000 O   0  0
    2.5098  -23.9818    0.0000 C   0  0
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
 16 17  1  0
 24 41  1  0
 17 18  1  0
 41 42  1  0
 18 19  1  0
 42 43  1  0
 19 20  1  0
 43 44  1  0
 15  7  1  6
 44 45  1  0
M  END

><pIC50 value against TTDR00538>
7.07058107428571

><pIC50 value against TTDS00249>
7.26760624017703

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    1.9167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -3.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8 16  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11 19  2  0     0  0
 12 18  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22  4  1  0     0  0
 23 20  2  0     0  0
 24 13  1  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 25  2  0     0  0
 29 22  1  0     0  0
 30 26  1  0     0  0
 31 29  1  0     0  0
 32 27  2  0     0  0
 33 28  1  0     0  0
 34 33  2  0     0  0
  2  6  2  0     0  0
 10 15  2  0     0  0
 12 11  1  0     0  0
  8  7  1  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.02227639471115

><pIC50 value against TTDS00249>
5.92081875395237

$$$$

          11280715042D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -1.3708    1.7375    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.6583    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    2.5625    0.0000 O   0  5  0  0  0  0           0  0  0
   -0.6583    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0542    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6 12  1  0     0  0
  7  3  1  0     0  0
  8 25  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12 19  1  0     0  0
 13 10  1  0     0  0
 14  6  2  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17  5  1  0     0  0
 18 16  1  0     0  0
 19 22  2  0     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24  6  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 23 19  1  0     0  0
 11 13  2  0     0  0
M  CHG  2   1   1   4  -1
M  END

><pIC50 value against TTDR00538>
6.53760200210104

><pIC50 value against TTDS00249>
6.53760200210104

$$$$

  SciTegic03161210572D

 37 41  0  0  0  0            999 V2000
    1.8630   -0.2964    0.0000 C   0  0
    2.2728   -1.0151    0.0000 C   0  0
    3.0982   -1.0186    0.0000 C   0  0
    3.5149   -0.3041    0.0000 C   0  0
    3.1000    0.4154    0.0000 C   0  0
    2.2759    0.4153    0.0000 C   0  0
    3.5077   -1.7348    0.0000 Cl  0  0
    4.3399   -0.3061    0.0000 O   0  0
    4.7541    0.4074    0.0000 C   0  0
    5.5791    0.4054    0.0000 C   0  0
    1.0380   -0.2933    0.0000 N   0  0
    0.6228   -1.0062    0.0000 C   0  0
   -0.2012   -0.9984    0.0000 C   0  0
   -0.6163   -1.7105    0.0000 C   0  0
   -0.2065   -2.4275    0.0000 N   0  0
    0.6228   -2.4279    0.0000 C   0  0
    1.0342   -1.7153    0.0000 N   0  0
    5.9866   -0.3098    0.0000 C   0  0
    6.8108   -0.3122    0.0000 C   0  0
    7.2259    0.4018    0.0000 C   0  0
    6.8107    1.1197    0.0000 C   0  0
    5.9878    1.1185    0.0000 C   0  0
   -1.4413   -1.7070    0.0000 C   0  0
   -0.6088   -0.2811    0.0000 C   0  0
   -1.0186    0.4356    0.0000 C   0  0
    7.2212   -1.0279    0.0000 F   0  0
   -1.4279    1.1519    0.0000 C   0  0
   -1.1524    1.9331    0.0000 N   0  0
   -1.8059    2.4365    0.0000 C   0  0
   -2.4868    1.9705    0.0000 C   0  0
   -2.2538    1.1791    0.0000 S   0  0
   -3.2639    2.2472    0.0000 C   0  0
   -3.8925    1.7123    0.0000 N   0  0
   -4.6822    1.9530    0.0000 C   0  0
   -5.1585    1.2794    0.0000 C   0  0
   -4.6651    0.6182    0.0000 C   0  0
   -3.8838    0.8833    0.0000 C   0  0
 10 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 13 24  1  0
 11 12  1  0
 24 25  3  0
  6  1  1  0
 19 26  1  0
 12 13  2  0
 25 27  1  0
 27 28  2  0
  1  2  2  0
 13 14  1  0
  3  7  1  0
 14 15  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
  3  4  2  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
 33 34  1  0
  4  8  1  0
 16 17  2  0
 17 12  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
M  END

><pIC50 value against TTDR00538>
7.13076828026902

><pIC50 value against TTDS00249>
6.95860731484177

$$$$

          11280715422D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
    0.1792   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4208   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6375   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2458   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833   -0.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6042    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8958   -1.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0000    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625    1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458   -1.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2958   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8958   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    0.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3875    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 34  1  0     0  0
 16 18  1  0     0  0
 17 28  1  0     0  0
 18 20  2  0     0  0
 19  7  2  0     0  0
 20  9  1  0     0  0
 21 26  1  0     0  0
 22 14  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 14  2  0     0  0
 26 32  2  0     0  0
 27 29  1  0     0  0
 28 30  1  0     0  0
 29 15  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 20  1  0     0  0
 33 24  1  0     0  0
 34 23  1  0     0  0
 35 12  1  0     0  0
 36 33  1  0     0  0
 37 17  1  0     0  0
 38 35  1  0     0  0
 39 36  2  0     0  0
 40 36  1  0     0  0
 41 38  1  0     0  0
 42 39  1  0     0  0
 43 40  2  0     0  0
 44 43  1  0     0  0
 12  8  1  0     0  0
 19  4  1  0     0  0
 21 16  2  0     0  0
 17 27  1  0     0  0
 44 42  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.44369749923271

><pIC50 value against TTDS00249>
6.26760624017703

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   13.7225    1.2194    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7212    0.3916    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4343   -0.0213    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1536    0.3922    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1505    1.2233    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4323    1.6321    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8630    1.6394    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4283    2.4572    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1410    2.8732    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1371    3.6983    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8498    4.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0075    1.6313    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2933    1.2182    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5796    1.6321    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5861   -0.0182    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2968    0.3967    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8661    0.3936    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8617    1.2174    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0769    1.4678    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5962    0.7987    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0841    0.1350    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6661   -0.5777    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8411   -0.5723    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4373    0.1464    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6130    0.1523    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1949   -0.5602    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6071   -1.2798    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4301   -1.2820    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3698   -0.5559    0.0000 F   0  0  0  0  0  0           0  0  0
 14 18  1  0     0  0
  5  7  1  0     0  0
 17 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 18  2  0     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  1 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  2  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.98296666070122

><pIC50 value against TTDS00249>
6.72353819582676

$$$$

  SciTegic01091215432D

 23 24  0  0  0  0            999 V2000
   -0.2107    0.1610    0.0000 C   0  0
   -0.9251   -0.2515    0.0000 C   0  0
   -0.2107    0.9860    0.0000 O   0  0
    0.5038   -0.2515    0.0000 N   0  0
    1.2183    0.1610    0.0000 S   0  0
    1.9328   -0.2515    0.0000 C   0  0
    2.6472    0.1610    0.0000 C   0  0
    3.3617   -0.2515    0.0000 C   0  0
    2.6472   -1.4890    0.0000 C   0  0
    1.9328   -1.0765    0.0000 C   0  0
   -1.7258    0.9815    0.0000 C   0  0
   -2.5328    1.1530    0.0000 N   0  0
   -2.9453    0.4386    0.0000 C   0  0
   -2.3933   -0.1745    0.0000 C   0  0
   -1.6396    0.1610    0.0000 N   0  0
   -2.5648   -0.9815    0.0000 N   0  3
   -1.9517   -1.5335    0.0000 O   0  0
   -3.3617   -1.1950    0.0000 O   0  5
   -1.1127    1.5335    0.0000 C   0  0
    0.8058    0.8755    0.0000 O   0  0
    1.4318    0.9579    0.0000 O   0  0
    3.3617   -1.0765    0.0000 C   0  0
    4.0762   -1.4890    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8 22  1  0
 22  9  2  0
  9 10  1  0
  6 10  2  0
  5  6  1  0
  4  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
 16 17  2  0
 16 18  1  0
 14 16  1  0
 11 19  1  0
  2 15  1  0
  5 20  2  0
  5 21  2  0
 22 23  1  0
M  CHG  2  16   1  18  -1
M  END

><pIC50 value against TTDR00538>
6.4089353929735

><pIC50 value against TTDS00249>
5.8153085691824

$$$$

  SciTegic01161211263D

 43 49  0  0  0  0            999 V2000
    4.8956  -10.7902    0.0000 N   0  0
    5.6120  -10.3769    0.0000 C   0  0
    5.6091   -9.5463    0.0000 N   0  0
    4.8938   -9.1372    0.0000 C   0  0
    4.1807  -10.3773    0.0000 C   0  0
    4.1820   -9.5484    0.0000 C   0  0
    3.3940   -9.2911    0.0000 S   0  0
    2.9057   -9.9610    0.0000 C   0  0
    3.3920  -10.6322    0.0000 C   0  0
    4.8919   -8.3122    0.0000 N   0  0
    2.0807   -9.9598    0.0000 C   0  0
    1.2542   -9.9542    0.0000 C   0  0
    0.4292   -9.9486    0.0000 C   0  0  2  0  0  0
   -0.0526   -9.2733    0.0000 C   0  0
   -0.8389   -9.5229    0.0000 C   0  0  2  0  0  0
   -0.8445  -10.3479    0.0000 C   0  0
   -0.0616  -10.6081    0.0000 N   0  0
   -1.5497   -9.1041    0.0000 O   0  0
   -1.5428   -8.2792    0.0000 C   0  0
   -2.2538   -7.8607    0.0000 N   0  0
   -0.8249   -7.8727    0.0000 O   0  0
   -2.2453   -7.0339    0.0000 C   0  0
   -2.9522   -6.6155    0.0000 C   0  0
   -3.6725   -7.0185    0.0000 O   0  0
   -3.6814   -7.8444    0.0000 C   0  0
   -2.9700   -8.2674    0.0000 C   0  0
    5.6055   -7.8981    0.0000 C   0  0
    6.3178   -8.3120    0.0000 C   0  0
    6.3091   -6.6620    0.0000 C   0  0
    5.5990   -7.0777    0.0000 C   0  0
    7.0295   -7.0728    0.0000 C   0  0
    7.0339   -7.8967    0.0000 C   0  0
    7.8189   -8.1472    0.0000 C   0  0
    8.2997   -7.4780    0.0000 N   0  0
    7.8114   -6.8147    0.0000 N   0  0
    8.2111   -6.0929    0.0000 C   0  0
    9.0359   -6.0782    0.0000 C   0  0
    9.4566   -6.7866    0.0000 C   0  0
   10.2807   -6.7722    0.0000 C   0  0
   10.6812   -6.0499    0.0000 C   0  0
   10.2515   -5.3407    0.0000 C   0  0
    9.4288   -5.3586    0.0000 C   0  0
   10.7056   -7.4794    0.0000 F   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 28 32  1  0
 13 14  1  0
 31 29  1  0
  2  3  1  0
 29 30  2  0
 30 27  1  0
 31 32  2  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 15 18  1  6
 38 39  1  0
  8  9  2  0
 39 40  2  0
 18 19  1  0
 40 41  1  0
  9  5  1  0
 41 42  2  0
 42 37  1  0
 20 19  1  0
 39 43  1  0
M  END

><pIC50 value against TTDR00538>
7.52287874528034

><pIC50 value against TTDS00249>
7.52287874528034

$$$$

          11280715212D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    9.1792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5917   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -3.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -3.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -3.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6500   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8875   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.7792    0.0000 S   0  0  0  0  0  0           0  0  0
   10.7042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2292   -3.4542    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.5375   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7000   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4667   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 14  2  0     0  0
  5 10  1  0     0  0
  6  5  3  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  3  0     0  0
 10 15  1  0     0  0
 11  2  1  0     0  0
 12 22  1  0     0  0
 13  2  2  0     0  0
 14  3  1  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18 28  1  0     0  0
 19 17  2  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22  6  1  0     0  0
 23 19  1  0     0  0
 24 16  2  0     0  0
 25 23  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 31  2  0     0  0
 31 17  1  0     0  0
 32 30  1  0     0  0
 11  4  1  0     0  0
 24 21  1  0     0  0
 23 32  2  0     0  0
 29 18  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.26

><pIC50 value against TTDS00249>
5.98296666070122

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    0.6509   -3.0738    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6509   -1.7398    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1640   -2.4068    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3948   -0.9541    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4324   -1.9959    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4324   -2.8177    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1497   -3.2327    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8627   -2.8177    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8627   -1.9959    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1497   -1.5810    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1497   -0.7592    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8627   -0.3441    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5758   -0.7592    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5758    0.8927    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8627    0.4776    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2888    0.4776    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2888   -0.3441    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0746   -0.6002    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5574    0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0746    0.7337    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3265    1.5194    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1412    1.6478    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6633    1.0080    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4780    1.1364    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7706    1.9046    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2527    2.5443    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4380    2.4160    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9959    0.4967    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4122   -0.7824    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9172   -1.4364    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7441   -1.4505    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6108    0.0157    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2709   -0.8172    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3614    0.3616    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0984   -0.0115    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0867   -2.1974    0.0000 O   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
 30 31  1  0     0  0
  5  2  2  0     0  0
 29 32  1  0     0  0
  2  3  1  0     0  0
 31 33  1  0     0  0
  3  1  2  0     0  0
 32 34  1  0     0  0
  2  4  1  0     0  0
 33 35  1  0     0  0
 34 35  1  0     0  0
  5  6  1  0     0  0
 31 36  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.10790539730952

><pIC50 value against TTDS00249>
7.4089353929735

$$$$

  CDK    9/16/09,10:0

 39 43  0  0  0  0  0  0  0  0999 V2000
   17.7320  -24.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5265  -24.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5611  -25.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7878  -25.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754  -24.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2482  -25.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963  -26.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8835  -26.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8317  -27.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5187  -28.2495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.2649  -28.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1187  -28.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9246  -27.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7484  -24.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7471  -25.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601  -25.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4581  -24.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4541  -23.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7378  -22.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7383  -21.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0227  -21.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3091  -22.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3156  -22.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0318  -23.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923  -21.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8803  -22.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1633  -21.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1631  -20.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470  -20.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341  -20.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416  -21.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4583  -22.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312  -22.0350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6046  -23.2498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1767  -24.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1773  -25.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9652  -25.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4517  -24.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9643  -24.2044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0 
  4  5  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 
  5  1  2  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 10 12  2  0  0  0  0 
 22 25  1  0  0  0  0 
  3  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
  6  7  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
 16 36  2  0  0  0  0 
 31 33  1  0  0  0  0 
  7  8  1  0  0  0  0 
 23 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 39  1  0  0  0  0 
 39 35  1  0  0  0  0 
 38  5  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.39794000867204

><pIC50 value against TTDS00249>
7.06550154875643

$$$$

          11280715422D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
   -0.9208   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -1.7875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5750   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0375   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5333   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    1.8583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3875   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8458   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.4958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3667    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1375   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8833   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4875   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1375   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 20  2  0     0  0
 17 19  1  0     0  0
 18  7  2  0     0  0
 19 27  1  0     0  0
 20  9  1  0     0  0
 21 24  2  0     0  0
 22 14  1  0     0  0
 23 22  2  0     0  0
 24 25  1  0     0  0
 25 17  1  0     0  0
 26 14  2  0     0  0
 27 30  2  0     0  0
 28 21  1  0     0  0
 29 15  1  0     0  0
 30 20  1  0     0  0
 31 33  1  0     0  0
 32 12  1  0     0  0
 33 23  1  0     0  0
 34 35  2  0     0  0
 35 24  1  0     0  0
 36 21  1  0     0  0
 37 34  1  0     0  0
 38 31  1  0     0  0
 39 31  1  0     0  0
 40 28  1  0     0  0
 41 32  1  0     0  0
 42 41  1  0     0  0
 43 36  2  0     0  0
 44 43  1  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 19 15  2  0     0  0
 37 28  2  0     0  0
 44 40  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.46852108295774

><pIC50 value against TTDS00249>
7.08092190762393

$$$$

          05080814042D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    9.6094   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6081   -1.7900    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3211   -2.2029    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3191   -0.5497    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0372   -0.9584    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0383   -1.7858    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7541   -2.1967    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4696   -1.7815    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4645   -0.9510    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7480   -0.5438    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7434    0.2812    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3152    0.2753    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4555    0.6977    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1677    0.2857    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8793    0.7014    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8751    1.5273    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1533    1.9355    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4446    1.5174    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5867    1.9447    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5959    0.2926    0.0000 Cl  0  0  0  0  0  0           0  0  0
   15.3040    1.5372    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0155    1.9548    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7297    1.5439    0.0000 N   0  0  0  0  0  0           0  0  0
   17.4409    1.9607    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4355    2.7864    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7131    3.1938    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0051    2.7747    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5989    0.6845    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8863    0.2686    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1318    0.6034    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5827   -0.0122    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9985   -0.7248    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8047   -0.5493    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9579    1.4098    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5694    1.9637    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1726    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9987    2.4689    0.0000 O   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  1  1  0     0  0
 15 20  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
  4 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 11 13  1  0     0  0
 12 28  1  0     0  0
  3  6  2  0     0  0
 29 28  1  6     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 15 16  2  0     0  0
 30 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 34 36  1  0     0  0
  5  4  2  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.48545224733971

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

  SciTegic05161214222D

 24 27  0  0  0  0            999 V2000
   -4.5806    1.9375    0.0000 C   0  0
   -4.5818    1.1102    0.0000 C   0  0
   -3.8669    0.6973    0.0000 C   0  0
   -3.1505    1.1106    0.0000 C   0  0
   -3.1534    1.9412    0.0000 C   0  0
   -3.8687    2.3503    0.0000 C   0  0
   -2.4389    0.6967    0.0000 C   0  0
   -2.4667   -0.1282    0.0000 N   0  0
   -1.6909   -0.4090    0.0000 N   0  0
   -1.1842    0.2421    0.0000 C   0  0
   -1.6468    0.9251    0.0000 C   0  0
   -0.3606    0.2164    0.0000 C   0  0
    0.0274   -0.5129    0.0000 C   0  0
    0.8512   -0.5405    0.0000 C   0  0
    1.2879    0.1605    0.0000 C   0  0
    0.8948    0.8907    0.0000 C   0  0
    0.0723    0.9147    0.0000 C   0  0
   -1.4669   -1.2031    0.0000 C   0  0
   -1.9736   -1.8542    0.0000 N   0  0
   -1.5110   -2.5373    0.0000 C   0  0
   -0.7183   -2.3084    0.0000 C   0  0
   -0.6911   -1.4839    0.0000 S   0  0
   -1.7918   -3.3130    0.0000 O   0  0
   -5.2952    2.3499    0.0000 Cl  0  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
M  END

><pIC50 value against TTDR00538>
5.27245874297144

><pIC50 value against TTDS00249>
5.1518108830086

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    0.6294   -2.9131    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3463   -2.4995    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3435   -1.6684    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6276   -1.2589    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0860   -2.5000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0848   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8689   -1.4189    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3549   -2.0856    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8709   -2.7537    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6238   -0.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3369   -0.0173    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0515   -0.4316    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0389    1.2196    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.8018    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7607    0.8103    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7635   -0.0120    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5465   -0.2636    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0276    0.4034    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5420    1.0670    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7944    1.8531    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6014    2.0275    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1508    1.4140    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9571    1.5880    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2102    2.3747    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6508    2.9878    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8466    2.8107    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1228   -0.6334    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9301   -0.4604    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1815    0.3249    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9848    0.4990    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5416   -0.1111    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2892   -0.8983    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4801   -1.0752    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3482    0.0648    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
  7 27  1  0     0  0
  5  1  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 15 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.32790214206428

><pIC50 value against TTDS00249>
7.45593195564972

$$$$

  SciTegic01091215432D

 21 22  0  0  0  0            999 V2000
   -0.4934   -0.2019    0.0000 C   0  0
   -1.2078    0.2106    0.0000 C   0  0
   -0.4934   -1.0269    0.0000 O   0  0
    0.2211    0.2106    0.0000 N   0  0
    0.9356   -0.2019    0.0000 S   0  0
    1.6526    0.2063    0.0000 C   0  0
    1.6576    1.0312    0.0000 C   0  0
    2.3746    1.4394    0.0000 C   0  0
    3.0815    0.1975    0.0000 C   0  0
    2.3645   -0.2106    0.0000 C   0  0
   -1.9223   -0.2019    0.0000 C   0  0
   -2.6368    0.2106    0.0000 C   0  0
   -3.3513   -0.2019    0.0000 C   0  0
   -3.3513   -1.0269    0.0000 C   0  0
   -2.6368   -1.4394    0.0000 C   0  0
   -1.9223   -1.0269    0.0000 C   0  0
   -4.0657   -1.4394    0.0000 F   0  0
    1.2209   -0.9759    0.0000 O   0  0
    0.5900   -0.9510    0.0000 O   0  0
    3.0865    1.0225    0.0000 C   0  0
    3.8010    1.4350    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8 20  1  0
 20  9  2  0
  9 10  1  0
  6 10  2  0
  5  6  1  0
  4  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 14 17  1  0
  2 11  1  0
  5 18  2  0
  5 19  2  0
 20 21  1  0
M  END

><pIC50 value against TTDR00538>
5.28650945690606

><pIC50 value against TTDS00249>
5.15366288787019

$$$$

  CDK    9/16/09,9:45

 43 47  0  0  0  0  0  0  0  0999 V2000
   10.6639  -20.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6626  -21.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756  -22.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736  -20.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0918  -20.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0928  -21.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8088  -22.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5241  -21.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5191  -20.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8025  -20.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7979  -19.6472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9445  -22.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5100  -19.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2259  -19.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9375  -19.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9333  -18.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2115  -18.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5029  -18.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9491  -20.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2350  -20.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9443  -22.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356  -21.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5201  -20.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060  -20.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912  -20.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771  -20.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623  -20.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777  -21.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6542  -19.6378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.6432  -17.9827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6340  -17.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2945  -16.6638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0308  -15.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058  -15.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9597  -16.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5067  -15.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3290  -15.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8063  -14.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4625  -13.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366  -13.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1629  -14.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2261  -20.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9380  -20.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 12 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 22  2  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 15 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 16 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 31  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  2  0  0  0  0 
 17 18  2  0  0  0  0 
 37 38  1  0  0  0  0 
 18 13  1  0  0  0  0 
 38 39  2  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  1  0  0  0  0 
  1 19  1  0  0  0  0 
 40 41  2  0  0  0  0 
 41 36  1  0  0  0  0 
 33 36  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 42 43  3  0  0  0  0 
  9 42  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.49485002168009

><pIC50 value against TTDS00249>
6

$$$$

          11280715422D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
    3.4042    1.6208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.8708    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3583   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1542    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8208   -0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8750   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4333   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6625   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2417    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9083   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8208   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2833   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5125   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9083   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  2  2  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11 24  2  0     0  0
 12  4  2  0     0  0
 13  6  2  0     0  0
 14 25  1  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18 16  3  0     0  0
 19 15  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23  5  1  0     0  0
 24  7  1  0     0  0
 25 32  1  0     0  0
 26 19  1  0     0  0
 27 26  2  0     0  0
 28  4  1  0     0  0
 29 19  2  0     0  0
 30 21  1  0     0  0
 31 20  1  0     0  0
 32 30  2  0     0  0
 33 35  1  0     0  0
 34 17  1  0     0  0
 35 27  1  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 33  1  0     0  0
 39 33  1  0     0  0
 40 34  1  0     0  0
 41 36  2  0     0  0
 42 37  1  0     0  0
 43 42  2  0     0  0
 12 10  1  0     0  0
 43 41  1  0     0  0
 22 25  2  0     0  0
 11  6  1  0     0  0
 17 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.66958622665081

><pIC50 value against TTDS00249>
7.13076828026902

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -1.6890  -27.0046    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7514  -25.6688    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2054  -26.3594    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9544  -25.8873    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9172  -26.7140    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1838  -27.0934    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5128  -26.6471    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4716  -25.8175    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2622  -25.4419    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0427  -24.8969    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3029  -24.6179    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8568  -24.7632    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3796  -25.4014    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1937  -25.2677    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.4818  -24.4984    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2921  -24.3634    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8184  -24.9991    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5286  -25.7726    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7125  -25.9104    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3904  -24.1707    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1213  -24.5499    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0349  -22.9021    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3452  -23.3508    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7739  -23.2784    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8182  -24.0993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6126  -24.3110    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0593  -23.6207    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5409  -22.9827    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7532  -22.1854    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5497  -21.9706    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1295  -22.5555    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9254  -22.3412    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1383  -21.5433    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5491  -20.9596    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7555  -21.1770    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1689  -21.6030    0.0000 C   0  0  0  0  0  0           0  0  0
 14 19  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  9  4  1  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
 21 25  1  0     0  0
  2 10  1  0     0  0
 24 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
 24 25  2  0     0  0
  9 11  1  0     0  0
  4  2  2  0     0  0
 10 12  1  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 14 13  1  6     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
  3  1  2  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
  1  5  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
  8  9  2  0     0  0
 29 36  1  6     0  0
M  END

><pIC50 value against TTDR00538>
6.92081875395237

><pIC50 value against TTDS00249>
6.88605664769316

$$$$

          11280714592D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.7542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8750   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -2.1875    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.7917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  9  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 14  2  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11 12  2  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14 10  1  0     0  0
 15  8  1  0     0  0
 16 13  2  0     0  0
 17  8  2  0     0  0
 18 15  2  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 21  1  0     0  0
 10 11  1  0     0  0
  4  7  1  0     0  0
 19 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9.04095860767891

><pIC50 value against TTDS00249>
8.4089353929735

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.1417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7167   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7167   -5.3375    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8542   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4333   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4250   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7 11  1  0     0  0
  8  3  1  0     0  0
  9  5  3  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12 15  1  0     0  0
 13  2  1  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16  4  2  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 12  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 21  2  0     0  0
  2  6  1  0     0  0
 23 20  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.15490195998574

><pIC50 value against TTDS00249>
6.15490195998574

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   10.8652   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8641   -8.7523    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5789   -9.1652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5771   -7.5122    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2925   -7.9213    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2932   -8.7482    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0085   -9.1591    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7236   -8.7444    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7188   -7.9144    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0029   -7.5072    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9985   -6.6822    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7108   -6.2659    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4265   -6.6801    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1382   -6.2645    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1343   -5.4386    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4126   -5.0301    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7038   -5.4481    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1507   -7.5126    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4363   -7.9253    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7217   -7.5130    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4365   -8.7503    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4054   -4.2051    0.0000 Cl  0  0  0  0  0  0           0  0  0
   15.8460   -5.0214    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2891   -6.6885    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2880   -5.8635    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5730   -5.4520    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5718   -4.6270    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0019   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0008   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  1  0     0  0
  1 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 19 21  2  0     0  0
 10  5  2  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  2  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 26 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.50863830616573

><pIC50 value against TTDS00249>
8.1249387366083

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    4.5542   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4542   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3750   -1.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1375   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -4.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6292   -1.3792    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.6500   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10 13  1  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13 11  2  0     0  0
 14 15  2  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17 12  2  0     0  0
 18 16  2  0     0  0
 19  8  2  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 18  1  0     0  0
 23 28  1  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 29  2  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 16  1  0     0  0
 30 26  1  0     0  0
 31 23  1  0     0  0
 32 23  1  0     0  0
 14 12  1  0     0  0
  7  4  2  0     0  0
 30 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.95860731484177

><pIC50 value against TTDS00249>
7.88605664769316

$$$$

          02060813472D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -4.4167   -7.8616    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0038   -6.5895    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6695   -7.0768    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0051   -5.7637    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3338   -7.0768    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5928   -7.8590    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0452   -8.4723    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2387   -8.3045    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9826   -7.5180    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5319   -6.9080    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2758   -6.1230    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4680   -5.9521    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9179   -6.5686    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4108   -4.9968    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2159   -5.1703    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1460   -5.6124    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1095   -6.3963    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5570   -6.8816    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2247   -6.3976    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9705   -5.6133    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4565   -4.9457    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2777   -5.0328    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6091   -5.7871    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4294   -5.8743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9163   -5.2063    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5770   -4.4488    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7576   -4.3651    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7643   -6.6293    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2905   -5.3498    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2918   -4.5240    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5773   -4.1101    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5785   -3.2843    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  2  0     0  0
  1  6  1  0     0  0
  8  9  1  0     0  0
  2  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  5  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
  4 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.34678748622466

><pIC50 value against TTDS00249>
7.32790214206428

$$$$

          11280715192D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    4.8542   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1500   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -4.9417    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.0042   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -9.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7 14  2  0     0  0
  8  4  2  0     0  0
  9  5  1  0     0  0
 10  9  3  0     0  0
 11  6  1  0     0  0
 12 11  2  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 13  2  0     0  0
 20 15  2  0     0  0
 21 18  1  0     0  0
 22 17  1  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
  7  4  1  0     0  0
  8 12  1  0     0  0
 24 20  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.38

><pIC50 value against TTDS00249>
5.37882371822497

$$$$

  SciTegic04151115542D

 38 42  0  0  0  0            999 V2000
   -2.8348   -2.6041    0.0000 C   0  0
   -2.8359   -3.4315    0.0000 C   0  0
   -2.1211   -3.8444    0.0000 C   0  0
   -2.1229   -2.1914    0.0000 C   0  0
   -1.4075   -2.6005    0.0000 C   0  0
   -1.4068   -3.4273    0.0000 C   0  0
   -0.6915   -3.8383    0.0000 N   0  0
    0.0236   -3.4235    0.0000 C   0  0
    0.0188   -2.5936    0.0000 N   0  0
   -0.6971   -2.1863    0.0000 C   0  0
   -0.7015   -1.3614    0.0000 N   0  0
    0.0108   -0.9451    0.0000 C   0  0
    0.7228   -1.3572    0.0000 C   0  0
    1.4346   -0.9416    0.0000 C   0  0
    1.4307   -0.1157    0.0000 C   0  0
    0.7090    0.2928    0.0000 C   0  0
    0.0002   -0.1252    0.0000 C   0  0
    2.1511   -1.3506    0.0000 Cl  0  0
    2.1424    0.3015    0.0000 O   0  0
    2.8596   -0.1062    0.0000 C   0  0
    3.5713    0.3110    0.0000 C   0  0
    4.2865   -0.0994    0.0000 C   0  0
    4.9978    0.3171    0.0000 C   0  0
    4.9927    1.1430    0.0000 C   0  0
    4.2705    1.5506    0.0000 C   0  0
    3.5622    1.1317    0.0000 C   0  0
    5.7147   -0.0910    0.0000 F   0  0
   -3.4999   -2.1154    0.0000 C   0  0
   -3.4988   -1.2904    0.0000 C   0  0
   -4.2831   -1.0345    0.0000 C   0  0
   -4.7689   -1.7013    0.0000 C   0  0
   -4.2848   -2.3694    0.0000 S   0  0
   -5.5939   -1.7003    0.0000 C   0  0
   -6.0112   -0.9853    0.0000 C   0  0
   -6.8362   -0.9842    0.0000 C   0  0
   -7.2496   -0.2692    0.0000 O   0  0
   -7.2478   -1.6981    0.0000 N   0  0
   -8.0728   -1.6971    0.0000 O   0  0
 14 18  1  0
  8  9  1  0
 15 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 31 32  1  0
 12 13  2  0
  3  6  2  0
 29 30  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 28 29  2  0
 30 31  2  0
 32 28  1  0
  1 28  1  0
  1  2  2  0
 31 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  2  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 17 12  1  0
 35 37  1  0
  5  4  2  0
 37 38  1  0
M  END

><pIC50 value against TTDR00538>
8.31875876262441

><pIC50 value against TTDS00249>
8.45593195564972

$$$$

          11280715212D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    1.8750   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -3.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6292   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4208   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7125   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -4.1417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1333   -3.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2917   -3.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6917    0.1958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3917    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -1.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6917    1.9625    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.4833   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0083   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  5  2  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
 15 13  3  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 20  2  0     0  0
 19  9  2  0     0  0
 20 11  1  0     0  0
 21 25  1  0     0  0
 22 16  1  0     0  0
 23 22  2  0     0  0
 24 16  2  0     0  0
 25 30  2  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29 17  1  0     0  0
 30 20  1  0     0  0
 31 33  1  0     0  0
 32 21  1  0     0  0
 33 23  1  0     0  0
 34 31  1  0     0  0
 35 31  1  0     0  0
 10  7  1  0     0  0
 19  4  1  0     0  0
 21 17  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.58

><pIC50 value against TTDS00249>
5.3840499483436

$$$$

  SciTegic          2D

 30 34  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.7145   -0.4125    0.0000 C   0  0
    1.4289    0.0000    0.0000 C   0  0
    2.1434   -0.4125    0.0000 C   0  0
    2.8579    0.0000    0.0000 C   0  0
    2.8579    0.8250    0.0000 N   0  0
    3.5724    1.2375    0.0000 C   0  0
    3.5724    2.0625    0.0000 C   0  0
    4.2868    2.4750    0.0000 C   0  0
    5.0013    2.0625    0.0000 C   0  0
    5.7859    2.3174    0.0000 N   0  0
    6.0409    3.1021    0.0000 C   0  0
    6.8478    3.2736    0.0000 C   0  0
    7.1028    4.0582    0.0000 C   0  0
    7.9097    4.2297    0.0000 C   0  0
    8.4618    3.6166    0.0000 C   0  0
    8.2068    2.8320    0.0000 C   0  0
    7.3999    2.6605    0.0000 C   0  0
    6.2708    1.6500    0.0000 N   0  0
    5.7859    0.9826    0.0000 C   0  0
    5.0013    1.2375    0.0000 C   0  0
    4.2868    0.8250    0.0000 C   0  0
    3.5724   -0.4125    0.0000 N   0  0
    3.5724   -1.2375    0.0000 C   0  0
    2.8579   -1.6500    0.0000 N   0  0
    2.1434   -1.2375    0.0000 C   0  0
    1.4289   -1.6500    0.0000 C   0  0
    0.7145   -1.2375    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 12 23  1  0
 23 24  2  0
  9 24  1  0
  7 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
  4 30  2  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00249>
7.15490195998574

$$$$

  SciTegic05231210502D

 31 35  0  0  0  0            999 V2000
   10.4868    4.5242    0.0000 F   0  0
   10.4868    3.6992    0.0000 C   0  0
   11.2013    3.2867    0.0000 C   0  0
   11.2013    2.4617    0.0000 C   0  0
   10.4868    2.0492    0.0000 C   0  0
    9.7723    2.4617    0.0000 C   0  0
    9.0579    2.0492    0.0000 C   0  0
    9.0579    1.2242    0.0000 O   0  0
    8.3434    0.8117    0.0000 C   0  0
    8.3434   -0.0133    0.0000 C   0  0
    7.6289   -0.4258    0.0000 C   0  0
    6.9145   -0.0133    0.0000 C   0  0
    6.2000   -0.4258    0.0000 N   0  0
    6.2000   -1.2508    0.0000 C   0  0
    6.9145   -1.6633    0.0000 N   0  0
    6.9145   -2.4883    0.0000 C   0  0
    6.2000   -2.9008    0.0000 N   0  0
    5.4855   -2.4883    0.0000 C   0  0
    4.7009   -2.7432    0.0000 C   0  0
    4.2160   -2.0758    0.0000 C   0  0
    4.7009   -1.4084    0.0000 S   0  0
    5.4855   -1.6633    0.0000 C   0  0
    3.3910   -2.0758    0.0000 C   0  0
    2.9061   -2.7432    0.0000 C   0  0
    2.1214   -2.4883    0.0000 C   0  0
    2.1214   -1.6633    0.0000 C   0  0
    2.9061   -1.4084    0.0000 N   0  0
    6.9145    0.8117    0.0000 C   0  0
    7.6289    1.2242    0.0000 C   0  0
    7.6289    2.0492    0.0000 Cl  0  0
    9.7723    3.2867    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 14 22  2  0
 18 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 23 27  1  0
 12 28  1  0
 28 29  2  0
  9 29  1  0
 29 30  1  0
  6 31  2  0
  2 31  1  0
M  END

><pIC50 value against TTDR00538>
7.16749108729376

><pIC50 value against TTDS00249>
6.91721462968355

$$$$

          11280715422D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.5250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2083   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5500   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2333   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2333   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    0.4625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8000    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9208   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4667    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2500   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5917   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9208   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 14  2  0     0  0
 24 26  2  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 31  1  0     0  0
 28 22  1  0     0  0
 29 12  1  0     0  0
 30 28  1  0     0  0
 31 21  1  0     0  0
 32 27  1  0     0  0
 33 27  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 36 30  2  0     0  0
 37 35  2  0     0  0
 38 36  1  0     0  0
 39 38  2  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 39 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.61978875828839

><pIC50 value against TTDS00249>
7.4089353929735

$$$$

  SciTegic06011109532D

 39 43  0  0  0  0            999 V2000
   22.7779  -12.4757    0.0000 C   0  0
   22.7787  -13.3045    0.0000 C   0  0
   23.4962  -13.7145    0.0000 N   0  0
   24.2135  -13.3008    0.0000 C   0  0
   24.2088  -12.4689    0.0000 N   0  0
   23.4906  -12.0585    0.0000 C   0  0
   23.4863  -11.2316    0.0000 N   0  0
   24.2009  -10.8164    0.0000 C   0  0
   24.9152  -11.2274    0.0000 C   0  0
   25.6292  -10.8129    0.0000 C   0  0
   25.6253   -9.9851    0.0000 C   0  0
   24.9014   -9.5735    0.0000 C   0  0
   24.1903   -9.9945    0.0000 C   0  0
   26.3479  -11.2209    0.0000 Cl  0  0
   26.3393   -9.5649    0.0000 O   0  0
   27.0587   -9.9757    0.0000 C   0  0
   27.7686   -9.5554    0.0000 C   0  0
   28.4860   -9.9688    0.0000 C   0  0
   29.1995   -9.5492    0.0000 C   0  0
   29.1945   -8.7214    0.0000 C   0  0
   28.4701   -8.3149    0.0000 C   0  0
   27.7595   -8.7327    0.0000 C   0  0
   29.9188   -9.9604    0.0000 F   0  0
   22.0673  -13.7179    0.0000 C   0  0
   22.0639  -12.0668    0.0000 C   0  0
   21.3476  -11.6524    0.0000 C   0  0
   20.6353  -11.2404    0.0000 C   0  0
   20.6413  -10.4201    0.0000 C   0  0
   19.9299  -10.0082    0.0000 C   0  0
   19.2160  -10.4191    0.0000 C   0  0
   19.2180  -11.2462    0.0000 C   0  0
   19.9300  -11.6543    0.0000 C   0  0
   18.5033  -10.0081    0.0000 C   0  0
   18.5028   -9.1853    0.0000 N   0  0
   19.2146   -8.7732    0.0000 C   0  0
   19.2161   -7.9539    0.0000 C   0  0
   18.5052   -7.5390    0.0000 O   0  0
   17.7910   -7.9495    0.0000 C   0  0
   17.7878   -8.7750    0.0000 C   0  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  3  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 10 14  1  0
 29 30  2  0
  6  7  1  0
 30 31  1  0
 11 15  1  0
 31 32  2  0
 32 27  1  0
  3  4  2  0
 30 33  1  0
 15 16  1  0
 33 34  1  0
 34 35  1  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDR00538>
6.61978875828839

><pIC50 value against TTDS00249>
6.35654732351381

$$$$

          11280715422D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.2875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0000   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.6958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4250   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5417    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1292    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.6958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1167    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0000   -0.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9750    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2833   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7042   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 24  1  0     0  0
 15 10  1  0     0  0
 16 17  1  0     0  0
 17 20  2  0     0  0
 18  7  2  0     0  0
 19 14  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 21  2  0     0  0
 23 15  2  0     0  0
 24 26  2  0     0  0
 25 16  1  0     0  0
 26 20  1  0     0  0
 27 30  1  0     0  0
 28 19  1  0     0  0
 29 12  1  0     0  0
 30 22  1  0     0  0
 31 27  1  0     0  0
 32 27  1  0     0  0
 33 29  1  0     0  0
 34 28  2  0     0  0
 35 28  1  0     0  0
 36 33  1  0     0  0
 37 34  1  0     0  0
 38 35  2  0     0  0
 39 38  1  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 14 16  2  0     0  0
 39 37  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.35163998901907

><pIC50 value against TTDS00249>
6.73518217699046

$$$$

  CDK    9/16/09,9:58

 39 42  0  0  0  0  0  0  0  0999 V2000
   27.6145  -17.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9013  -16.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1881  -17.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4749  -16.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7592  -17.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0446  -16.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3289  -17.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6142  -16.8381    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.8964  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0241  -16.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2030  -17.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3711  -18.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3950  -19.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1234  -19.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0637  -18.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7926  -18.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8222  -19.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5530  -19.6272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2548  -19.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2211  -18.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4898  -17.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4567  -17.1476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1547  -16.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8871  -17.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5847  -16.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5502  -15.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8127  -15.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1214  -15.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2463  -15.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2097  -14.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9059  -14.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6363  -14.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3321  -14.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2959  -13.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5581  -12.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8655  -13.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6419  -18.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7771  -14.6277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.5186  -12.0276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  8 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 12 13  2  0  0  0  0 
 24 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 25 26  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 27  1  0  0  0  0 
 14 17  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 26 29  1  0  0  0  0 
 16 15  2  0  0  0  0 
 29 30  1  0  0  0  0 
 15 12  1  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  2  0  0  0  0 
  8  9  1  0  0  0  0 
 34 35  1  0  0  0  0 
 17 18  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 37  1  0  0  0  0 
 37  1  1  0  0  0  0 
 18 19  2  0  0  0  0 
 27 38  1  0  0  0  0 
  8 10  2  0  0  0  0 
 35 39  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.57

><pIC50 value against TTDS00249>
8

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
   -0.6958   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3583   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6583   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3083   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6208   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    0.4208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5875    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9125   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042    0.7583    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8875    3.2208    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6625   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2708   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5625   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 28  1  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 25  2  0     0  0
 24 29  2  0     0  0
 25 30  1  0     0  0
 26 14  2  0     0  0
 27 31  1  0     0  0
 28 33  2  0     0  0
 29 27  1  0     0  0
 30 27  2  0     0  0
 31 21  1  0     0  0
 32 15  1  0     0  0
 33 18  1  0     0  0
 34 38  1  0     0  0
 35 25  1  0     0  0
 36 24  1  0     0  0
 37 12  1  0     0  0
 38 22  1  0     0  0
 39 34  1  0     0  0
 40 34  1  0     0  0
 41 37  1  0     0  0
 42 41  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.85387196432176

><pIC50 value against TTDS00249>
6.41116827440579

$$$$

  SciTegic          2D

 39 43  0  0  0  0            999 V2000
   -5.6179    0.9831    0.0000 C   0  0
   -4.9504    0.4982    0.0000 S   0  0
   -5.4353   -0.1692    0.0000 O   0  0
   -4.4655    1.1656    0.0000 O   0  0
   -4.2830    0.0133    0.0000 C   0  0
   -3.5293    0.3488    0.0000 C   0  0
   -2.8619   -0.1361    0.0000 N   0  0
   -2.1082    0.1995    0.0000 C   0  0
   -1.4407   -0.2854    0.0000 C   0  0
   -0.6561   -0.0305    0.0000 C   0  0
   -0.1712   -0.6979    0.0000 C   0  0
   -0.6561   -1.3654    0.0000 C   0  0
   -1.4407   -1.1104    0.0000 S   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 C   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    2.6378    0.9521    0.0000 N   0  0
    3.3523    1.3646    0.0000 C   0  0
    3.3523    2.1896    0.0000 C   0  0
    4.0668    2.6021    0.0000 C   0  0
    4.7812    2.1896    0.0000 C   0  0
    5.4957    2.6021    0.0000 O   0  0
    5.4957    3.4271    0.0000 C   0  0
    6.2102    3.8396    0.0000 C   0  0
    6.2102    4.6646    0.0000 C   0  0
    6.9246    5.0771    0.0000 C   0  0
    7.6391    4.6646    0.0000 C   0  0
    7.6391    3.8396    0.0000 C   0  0
    8.3536    3.4271    0.0000 F   0  0
    6.9246    3.4271    0.0000 C   0  0
    4.7812    1.3646    0.0000 C   0  0
    5.4957    0.9521    0.0000 Cl  0  0
    4.0668    0.9521    0.0000 C   0  0
    3.3523   -0.2854    0.0000 N   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 N   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 25 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  2  0
 19 34  1  0
 17 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 16 38  1  0
 38 39  1  0
 14 39  1  0
M  END

><pIC50 value against TTDR00538>
6.51712641639125

><pIC50 value against TTDS00249>
6.52432881167557

$$$$

          05080814032D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    0.7795  -20.1341    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4964  -19.7204    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4936  -18.8893    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7777  -18.4799    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0641  -19.7209    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0653  -18.8960    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7188  -18.6398    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2048  -19.3065    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208  -19.9746    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7739  -17.6543    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4870  -17.2382    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2016  -17.6525    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1890  -16.0013    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4793  -16.4191    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9108  -16.4107    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9136  -17.2330    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6966  -17.4845    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1778  -16.8175    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6921  -16.1539    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9445  -15.3679    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7515  -15.1935    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3009  -15.8069    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1072  -15.6330    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3604  -14.8463    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8009  -14.2332    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9968  -14.4102    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6615  -16.2449    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9727  -17.8543    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7800  -17.6814    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2849  -18.3340    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1123  -18.3469    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9763  -16.8813    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6387  -17.7126    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7270  -16.5343    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4649  -16.9066    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0304  -19.3053    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4442  -20.0197    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  1  0     0  0
 14 11  1  0     0  0
 29 32  1  0     0  0
 15 16  2  0     0  0
 31 33  1  0     0  0
 32 34  1  0     0  0
  3  4  2  0     0  0
 33 35  1  0     0  0
 34 35  1  0     0  0
  6  7  2  0     0  0
  8 36  1  0     0  0
  7  8  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.72124639904717

><pIC50 value against TTDS00249>
6.76955107862173

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   10.4746   -8.8138    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1915   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1887   -7.5689    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4728   -7.1595    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7592   -8.4005    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7604   -7.5756    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9762   -7.3194    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4902   -7.9861    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9742   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4690   -6.3338    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1821   -5.9177    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8968   -6.3320    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8842   -4.6807    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1744   -5.0986    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6060   -5.0902    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6088   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3918   -6.1640    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8730   -5.4970    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3873   -4.8334    0.0000 N   0  0  3  0  0  0           0  0  0
   13.6397   -4.0474    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4468   -3.8729    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9962   -4.4863    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8025   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0557   -3.5256    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4963   -2.9126    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6920   -3.0896    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3568   -4.9243    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7223   -6.5338    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9150   -6.3610    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6610   -5.5752    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2171   -4.9639    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9662   -4.1811    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1594   -4.0039    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6038   -4.6161    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8551   -5.4053    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
  3  4  2  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.95860731484177

><pIC50 value against TTDS00249>
7.11918640771921

$$$$

  SciTegic04151115542D

 42 47  0  0  0  0            999 V2000
   14.6569   -4.8750    0.0000 C   0  0
   14.6557   -5.7023    0.0000 C   0  0
   15.3706   -6.1152    0.0000 C   0  0
   15.3688   -4.4622    0.0000 C   0  0
   16.0841   -4.8713    0.0000 C   0  0
   16.0849   -5.6982    0.0000 C   0  0
   16.8002   -6.1091    0.0000 N   0  0
   17.5152   -5.6944    0.0000 C   0  0
   17.5105   -4.8644    0.0000 N   0  0
   16.7946   -4.4572    0.0000 C   0  0
   16.7902   -3.6322    0.0000 N   0  0
   17.5025   -3.2159    0.0000 C   0  0
   18.2145   -3.6280    0.0000 C   0  0
   18.9263   -3.2124    0.0000 C   0  0
   18.9224   -2.3866    0.0000 C   0  0
   18.2007   -1.9780    0.0000 C   0  0
   17.4919   -2.3960    0.0000 C   0  0
   19.6427   -3.6215    0.0000 Cl  0  0
   19.6341   -1.9693    0.0000 O   0  0
   20.3513   -2.3771    0.0000 C   0  0
   21.0630   -1.9599    0.0000 C   0  0
   21.7782   -2.3702    0.0000 C   0  0
   22.4894   -1.9537    0.0000 C   0  0
   22.4844   -1.1278    0.0000 C   0  0
   21.7622   -0.7203    0.0000 C   0  0
   21.0539   -1.1392    0.0000 C   0  0
   23.2064   -2.3618    0.0000 F   0  0
   13.9917   -4.3862    0.0000 C   0  0
   13.9928   -3.5612    0.0000 C   0  0
   13.2085   -3.3053    0.0000 C   0  0
   12.7228   -3.9722    0.0000 C   0  0
   13.2068   -4.6402    0.0000 O   0  0
   11.8978   -3.9711    0.0000 C   0  0
   11.4843   -4.6850    0.0000 N   0  0
   10.6593   -4.6840    0.0000 C   0  0
   10.2508   -3.9667    0.0000 C   0  0
    9.4266   -3.9653    0.0000 C   0  0
    9.0124   -4.6798    0.0000 C   0  0
    9.4284   -5.3971    0.0000 C   0  0
   10.2512   -5.3950    0.0000 C   0  0
   11.4862   -3.2561    0.0000 O   0  0
   10.6656   -6.1084    0.0000 N   0  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 31 32  1  0
 12 13  2  0
  3  6  2  0
 29 30  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 28 29  2  0
 30 31  2  0
 32 28  1  0
  1 28  1  0
  1  2  2  0
 31 33  1  0
 15 16  1  0
 33 34  1  0
  7  8  2  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 17 12  1  0
 36 37  1  0
  5  4  2  0
 37 38  2  0
 14 18  1  0
 38 39  1  0
  8  9  1  0
 39 40  2  0
 40 35  1  0
 15 19  1  0
 33 41  2  0
  4  1  1  0
 40 42  1  0
M  END

><pIC50 value against TTDR00538>
8.53760200210104

><pIC50 value against TTDS00249>
8.24412514432751

$$$$

  SciTegic01161211222D

 51 55  0  0  0  0            999 V2000
    8.6476   -5.8073    0.0000 C   0  0
    8.6463   -6.6349    0.0000 C   0  0
    9.3593   -7.0479    0.0000 C   0  0
    9.3573   -5.3945    0.0000 C   0  0
   10.0754   -5.8033    0.0000 C   0  0
   10.0746   -6.6324    0.0000 C   0  0
   10.7882   -7.0454    0.0000 N   0  0
   11.5073   -6.6339    0.0000 C   0  0
   11.5081   -5.8048    0.0000 N   0  0
   10.7899   -5.3873    0.0000 C   0  0
   10.7897   -4.5622    0.0000 N   0  0
   11.5041   -4.1495    0.0000 C   0  0
   12.2175   -4.5637    0.0000 C   0  0
   12.9314   -4.1516    0.0000 C   0  0
   12.9315   -3.3257    0.0000 C   0  0
   12.2118   -2.9135    0.0000 C   0  0
   11.5009   -3.3280    0.0000 C   0  0
   13.6458   -4.5642    0.0000 Cl  0  0
   13.6453   -2.9119    0.0000 O   0  0
   14.3606   -3.3232    0.0000 C   0  0
   15.0744   -2.9096    0.0000 C   0  0
   15.7867   -3.3215    0.0000 C   0  0
   16.4999   -2.9085    0.0000 C   0  0
   16.4991   -2.0826    0.0000 C   0  0
   15.7789   -1.6714    0.0000 C   0  0
   15.0685   -2.0868    0.0000 C   0  0
   17.2150   -3.3202    0.0000 F   0  0
    7.9328   -5.3945    0.0000 C   0  0
    7.6454   -4.6246    0.0000 C   0  0
    6.8212   -4.6595    0.0000 C   0  0
    6.5996   -5.4543    0.0000 C   0  0
    7.2869   -5.9104    0.0000 O   0  0
    5.8272   -5.7419    0.0000 C   0  0
    5.0965   -5.3586    0.0000 N   0  0
    4.3993   -5.7996    0.0000 C   0  0
    3.6688   -5.4163    0.0000 C   0  0
    2.9714   -5.8573    0.0000 S   0  0
    2.2409   -5.4739    0.0000 C   0  0
    2.5158   -6.5478    0.0000 O   0  0
    3.5155   -6.4685    0.0000 O   0  0
   13.5968   -6.6046    0.0000 C   0  0
   13.5955   -7.4315    0.0000 C   0  0
   14.3079   -7.8441    0.0000 C   0  0
   15.0266   -7.4311    0.0000 C   0  0
   15.0235   -6.6006    0.0000 C   0  0
   14.3059   -6.1921    0.0000 C   0  0
   14.3020   -5.3677    0.0000 C   0  0
   14.3065   -8.6685    0.0000 S   0  0
   13.5919   -9.0795    0.0000 O   0  0
   15.0135   -8.2487    0.0000 O   0  0
   14.7112   -9.3753    0.0000 O   0  0
 15 19  1  0
  7  8  2  0
 19 20  1  0
  8  9  1  0
 20 21  1  0
  9 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  2  3  1  0
 23 27  1  0
 12 13  2  0
  1 28  1  0
 28 29  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
  5  4  2  0
 31 33  1  0
 15 16  1  0
 33 34  1  0
  4  1  1  0
 34 35  1  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  1  0
  5 10  1  0
 37 38  1  0
 14 18  1  0
 37 39  2  0
  6  7  1  0
 37 40  2  0
 46 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 48  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 48 49  1  0
 48 50  2  0
 48 51  2  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00249>
8.52287874528034

$$$$

          02060813472D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.2694  -15.5579    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2694  -14.2229    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7541  -14.8883    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5265  -13.4382    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4847  -14.4758    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4847  -15.3008    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7730  -15.7133    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0571  -15.3008    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0571  -14.4758    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7730  -14.0633    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7730  -13.2383    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0571  -12.8258    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6587  -13.2383    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6587  -11.5883    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0571  -12.0008    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3746  -12.0008    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3746  -12.8258    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1551  -13.0829    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6398  -12.4133    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1551  -11.7479    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4122  -10.9632    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2182  -10.7908    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7713  -11.4031    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5773  -11.2307    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8302  -10.4461    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2813   -9.8338    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4711  -10.0062    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1304  -11.8471    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.3325  -13.2658    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5854  -12.4812    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0365  -11.8689    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2894  -11.0843    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8856  -13.8781    0.0000 C   0  0  0  0  0  0           0  0  0
  1  6  1  0     0  0
  5  2  2  0     0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  2  4  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 29 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.95860731484177

><pIC50 value against TTDS00249>
6.95860731484177

$$$$

  SciTegic          2D

 32 35  0  0  0  0            999 V2000
   -0.7145   -6.1875    0.0000 N   0  0
   -0.7145   -7.0125    0.0000 C   0  0
    0.0000   -7.4250    0.0000 N   0  0
    0.0000   -8.2500    0.0000 C   0  0
   -0.7145   -8.6625    0.0000 C   0  0
   -1.4289   -8.2500    0.0000 C   0  0
   -1.4289   -7.4250    0.0000 N   0  0
   -2.1434   -8.6625    0.0000 C   0  0
   -2.8579   -9.0750    0.0000 C   0  0
   -3.5724   -9.4875    0.0000 C   0  0
   -4.2868   -9.0750    0.0000 C   0  0
   -5.0013   -9.4875    0.0000 N   0  0
   -5.0013  -10.3125    0.0000 C   0  0
   -4.2868  -10.7250    0.0000 N   0  0
   -3.5724  -10.3125    0.0000 C   0  0
   -2.8579  -10.7250    0.0000 N   0  0
   -2.8579  -11.5500    0.0000 C   0  0
   -2.1434  -11.9625    0.0000 C   0  0
   -2.1434  -12.7875    0.0000 C   0  0
   -2.8579  -13.2000    0.0000 C   0  0
   -2.8579  -14.0250    0.0000 O   0  0
   -2.1434  -14.4375    0.0000 C   0  0
   -2.1434  -15.2625    0.0000 C   0  0
   -1.4289  -15.6750    0.0000 C   0  0
   -1.4289  -16.5000    0.0000 C   0  0
   -2.1434  -16.9125    0.0000 C   0  0
   -2.8579  -16.5000    0.0000 C   0  0
   -3.5724  -16.9125    0.0000 F   0  0
   -2.8579  -15.6750    0.0000 C   0  0
   -3.5724  -12.7875    0.0000 C   0  0
   -4.2868  -13.2000    0.0000 Cl  0  0
   -3.5724  -11.9625    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  6  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 23 29  1  0
 20 30  1  0
 30 31  1  0
 30 32  2  0
 17 32  1  0
M  END

><pIC50 value against TTDR00538>
7.49485002168009

><pIC50 value against TTDS00249>
7.92081875395237

$$$$

  SciTegic01161211233D

 45 51  0  0  0  0            999 V2000
    4.7216  -26.6058    0.0000 N   0  0
    5.4376  -26.1928    0.0000 C   0  0
    5.4347  -25.3628    0.0000 N   0  0
    4.7198  -24.9539    0.0000 C   0  0
    4.0072  -26.1933    0.0000 C   0  0
    4.0085  -25.3649    0.0000 C   0  0
    3.2211  -25.1077    0.0000 S   0  0
    2.7331  -25.7772    0.0000 C   0  0
    3.2191  -26.4480    0.0000 C   0  0
    4.7180  -24.1295    0.0000 N   0  0
    1.9086  -25.7760    0.0000 C   0  0
    1.0826  -25.7704    0.0000 C   0  0
    0.2582  -25.7648    0.0000 C   0  0  2  0  0  0
   -0.2233  -25.0899    0.0000 C   0  0
   -1.0090  -25.3394    0.0000 C   0  0  2  0  0  0
   -1.0146  -26.1639    0.0000 C   0  0
   -0.2322  -26.4238    0.0000 N   0  0
   -1.7194  -24.9209    0.0000 O   0  0
   -1.7125  -24.0965    0.0000 C   0  0
   -2.4230  -23.6783    0.0000 N   0  0
   -0.9950  -23.6903    0.0000 O   0  0
   -2.4145  -22.8520    0.0000 C   0  0
   -3.1209  -22.4340    0.0000 C   0  0
   -3.8407  -22.8366    0.0000 O   0  0
   -3.8496  -23.6621    0.0000 C   0  0
   -3.1387  -24.0847    0.0000 C   0  0
    5.4311  -23.7157    0.0000 C   0  0
    6.1428  -24.1294    0.0000 C   0  0
    6.1342  -22.4804    0.0000 C   0  0
    5.4245  -22.8959    0.0000 C   0  0
    6.8541  -22.8909    0.0000 C   0  0
    6.8585  -23.7143    0.0000 C   0  0
    7.6430  -23.9646    0.0000 C   0  0
    8.1235  -23.2958    0.0000 N   0  0
    7.6355  -22.6330    0.0000 N   0  0
    7.8860  -21.8475    0.0000 S   0  0
    8.0946  -21.0443    0.0000 C   0  0
    8.6780  -22.0764    0.0000 O   0  0
    7.0924  -21.6239    0.0000 O   0  0
    8.8963  -20.8259    0.0000 C   0  0
    9.1050  -20.0236    0.0000 C   0  0
    8.5135  -19.4404    0.0000 C   0  0
    7.7103  -19.6650    0.0000 C   0  0
    7.5052  -20.4669    0.0000 C   0  0
    7.1208  -19.0886    0.0000 F   0  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 28 32  1  0
 13 14  1  0
 31 29  1  0
  2  3  1  0
 29 30  2  0
 30 27  1  0
 31 32  2  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  1  0
  7  8  1  0
 36 38  2  0
 15 18  1  6
 36 39  2  0
  8  9  2  0
 37 40  2  0
 18 19  1  0
 40 41  1  0
  9  5  1  0
 41 42  2  0
 20 19  1  0
 42 43  1  0
  4  6  1  0
 43 44  2  0
 44 37  1  0
 19 21  2  0
 43 45  1  0
M  END

><pIC50 value against TTDR00538>
6.63827216398241

><pIC50 value against TTDS00249>
7.07058107428571

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -0.5625   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2375   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5833   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2583   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9375   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7667    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5875    0.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.5875   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2875   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17  7  2  0     0  0
 18 24  1  0     0  0
 19  9  1  0     0  0
 20 27  1  0     0  0
 21 20  1  0     0  0
 22 14  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 18  2  0     0  0
 26 14  2  0     0  0
 27 29  2  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 33  1  0     0  0
 31 25  1  0     0  0
 32 12  1  0     0  0
 33 23  1  0     0  0
 34 18  1  0     0  0
 35 25  1  0     0  0
 36 30  1  0     0  0
 37 30  1  0     0  0
 38 32  1  0     0  0
 39 38  1  0     0  0
 40 34  2  0     0  0
 41 40  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 20 15  2  0     0  0
 41 35  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.95860731484177

><pIC50 value against TTDS00249>
8

$$$$

          08180812482D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   13.9009  -25.9995    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6203  -25.5861    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6171  -24.7551    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8989  -24.3462    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1879  -25.5867    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1893  -24.7575    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4015  -24.4993    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9126  -25.1700    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3989  -25.8415    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0050  -23.7757    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1802  -23.7572    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7839  -23.0338    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9591  -23.0153    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8957  -23.5212    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6086  -23.1059    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3223  -23.5192    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0347  -23.1046    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0319  -22.2787    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3108  -21.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6014  -22.2861    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7442  -21.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   17.4609  -22.2713    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1731  -21.8550    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8877  -22.2662    0.0000 N   0  0  0  0  0  0           0  0  0
   19.5996  -21.8506    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5957  -21.0249    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8740  -20.6162    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1652  -21.0341    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3048  -21.0442    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.5687  -22.2901    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7476  -22.2697    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3154  -22.9728    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7105  -23.6982    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5378  -23.7204    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4907  -22.9513    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0971  -22.2263    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 18 21  1  0     0  0
  7 10  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  5  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 19 29  1  0     0  0
 13 30  1  0     0  0
  4 14  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 13 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 32 35  1  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.55284196865778

><pIC50 value against TTDS00249>
8.39794000867204

$$$$

          11280715192D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.1167   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -9.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5375   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.1667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6792   -6.6375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6667   -4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -9.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  9  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 16  2  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  3  2  0     0  0
 13  4  1  0     0  0
 14 13  3  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17  6  1  0     0  0
 18 17  2  0     0  0
 19  7  2  0     0  0
 20  9  1  0     0  0
 21  8  1  0     0  0
 22  5  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 18 12  1  0     0  0
  4 19  1  0     0  0
  5  8  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.5016894462104

><pIC50 value against TTDS00249>
5.5016894462104

$$$$

          11280715012D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    7.1500   -3.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0792   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  3  0     0  0
  9 14  2  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13 16  2  0     0  0
 14 11  1  0     0  0
 15  7  1  0     0  0
 16 17  1  0     0  0
 17 11  2  0     0  0
 18  9  1  0     0  0
 19 13  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22 20  2  0     0  0
 23 22  1  0     0  0
 15 12  1  0     0  0
 23 21  2  0     0  0
 13  9  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.67778070526608

><pIC50 value against TTDS00249>
5.31

$$$$

          05080814032D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    2.3764   -3.1675    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0935   -2.7539    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0906   -1.9227    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3746   -1.5133    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6611   -2.7543    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6623   -1.9294    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8781   -1.6733    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3922   -2.3400    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8761   -3.0080    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3708   -0.6877    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0840   -0.2716    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7986   -0.6860    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7860    0.9652    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0763    0.5475    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5079    0.5559    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5107   -0.2664    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2936   -0.5179    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7747    0.1490    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2891    0.8126    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5416    1.5987    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3485    1.7731    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8979    1.1596    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042    1.3336    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9573    2.1204    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3980    2.7334    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5937    2.5563    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2584    0.7216    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6243   -0.8877    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1830   -0.7148    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4343    0.0706    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2377    0.2447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7945   -0.3655    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5421   -1.1525    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7330   -1.3296    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6011   -0.1895    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1568   -0.8001    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9634   -0.6242    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9058   -1.5867    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2144    0.1623    0.0000 O   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
  6  7  2  0     0  0
 35 36  1  0     0  0
  7  8  1  0     0  0
 36 37  1  0     0  0
  8  9  2  0     0  0
 36 38  2  0     0  0
 16 17  1  0     0  0
 37 39  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.95860731484177

><pIC50 value against TTDS00249>
6.92081875395237

$$$$

          11280715352D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -3.0458   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9750   -3.2250    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.2750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -0.9625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2917   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2333   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3542   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4375    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3958   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5625   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.3083    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.7708   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.0625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5792    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  2  1  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13 14  2  0     0  0
 14 19  1  0     0  0
 15 26  2  0     0  0
 16 29  1  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
 19 12  1  0     0  0
 20 27  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23 20  1  0     0  0
 24  6  1  0     0  0
 25 11  2  0     0  0
 26 25  1  0     0  0
 27 30  1  0     0  0
 28 13  1  0     0  0
 29 24  1  0     0  0
 30 19  2  0     0  0
 31 23  1  0     0  0
 32 35  1  0     0  0
 33 32  2  0     0  0
 34  4  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 37 39  1  0     0  0
 38 37  2  0     0  0
 39 35  2  0     0  0
  8 10  1  0     0  0
  2 15  1  0     0  0
  9 18  1  0     0  0
 20 13  1  0     0  0
 38 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8

><pIC50 value against TTDS00249>
7.92081875395237

$$$$

  SciTegic04151115542D

 25 28  0  0  0  0            999 V2000
    1.6019   -9.4660    0.0000 N   0  0
    2.3174   -9.0532    0.0000 C   0  0
    2.3146   -8.2236    0.0000 N   0  0
    1.6001   -7.8150    0.0000 C   0  0
    0.8880   -9.0536    0.0000 N   0  0
    0.8846   -8.2257    0.0000 C   0  0
    0.0969   -7.9729    0.0000 C   0  0
   -0.3877   -8.6449    0.0000 C   0  0
    0.1017   -9.3125    0.0000 C   0  0
    1.5994   -6.9910    0.0000 N   0  0
    2.3127   -6.5784    0.0000 C   0  0
   -0.3064   -7.2544    0.0000 C   0  0
   -1.1319   -7.2493    0.0000 N   0  0
   -1.5391   -6.5301    0.0000 C   0  0
   -2.3610   -6.5231    0.0000 C   0  0
   -2.7819   -7.2336    0.0000 C   0  0
   -2.3748   -7.9528    0.0000 C   0  0
   -1.5467   -7.9616    0.0000 C   0  0
   -3.6058   -7.2254    0.0000 N   0  0
    3.0238   -6.9902    0.0000 C   0  0
    3.7367   -6.5783    0.0000 C   0  0
    3.7364   -5.7535    0.0000 C   0  0
    3.0175   -5.3423    0.0000 C   0  0
    2.3076   -5.7565    0.0000 C   0  0
    3.0139   -4.5183    0.0000 F   0  0
  7 12  1  0
  5  1  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 11 20  2  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 11  1  0
  1  2  2  0
 23 25  1  0
M  END

><pIC50 value against TTDR00538>
7.49485002168009

><pIC50 value against TTDS00249>
8.22184874961636

$$$$

          11280715302D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    0.8250    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625   -1.1792    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1583   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042    0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6000    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7 12  1  0     0  0
  8  3  1  0     0  0
  9  5  3  0     0  0
 10 13  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13  2  1  0     0  0
 14 15  1  0     0  0
 15 10  1  0     0  0
 16  4  2  0     0  0
 17  4  1  0     0  0
 18 14  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21 22  1  0     0  0
 22 15  2  0     0  0
 23 14  2  0     0  0
 24 21  2  0     0  0
 25 18  2  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28 27  2  0     0  0
  6  2  1  0     0  0
 24 18  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.770000000000001

><pIC50 value against TTDS00249>
5.34

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   10.3027   -6.2041    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3016   -7.0315    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0164   -7.4444    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0146   -5.7914    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7300   -6.2005    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7307   -7.0273    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4460   -7.4383    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1611   -7.0235    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1563   -6.1936    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4404   -5.7863    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4360   -4.9614    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1483   -4.5451    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8640   -4.9593    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5757   -4.5437    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5718   -3.7178    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8501   -3.3093    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1413   -3.7272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5882   -5.7918    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8738   -6.2045    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1592   -5.7921    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8740   -7.0295    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4417   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8429   -2.4843    0.0000 Cl  0  0  0  0  0  0           0  0  0
   15.2835   -3.3006    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7266   -4.9676    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7255   -4.1426    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0105   -3.7311    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0093   -2.9061    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4394   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1544   -4.1407    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.82390874094432

><pIC50 value against TTDS00249>
6.93554201077308

$$$$

  CDK    9/16/09,9:49

 35 39  0  0  0  0  0  0  0  0999 V2000
    9.3997   -8.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200   -9.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8213   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1108   -7.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1043   -9.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3930   -9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756   -9.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1053  -10.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9265  -10.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692   -9.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -8.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786   -8.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300   -7.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -7.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646   -7.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161   -8.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -7.5031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5370   -7.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516   -8.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2461   -9.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9599   -9.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6767   -9.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6751   -8.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606   -7.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3893   -7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6720   -6.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6695   -5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3835   -5.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3814   -4.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6644   -4.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9480   -4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9537   -5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6608   -3.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3741   -2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 15 16  2  0  0  0  0 
 31 34  1  0  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.30980391997149

><pIC50 value against TTDS00249>
6.92811799269387

$$$$

          11280714592D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    2.2375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -2.1875    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.9792    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9 10  1  0     0  0
 10 14  2  0     0  0
 11  1  2  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 23  2  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 19  2  0     0  0
 22  9  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
  5 21  1  0     0  0
 13  4  1  0     0  0
  9 15  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.92081875395237

><pIC50 value against TTDS00249>
7.58502665202918

$$$$

          11280715192D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    4.1167   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -9.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -9.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9625   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 14  2  0     0  0
 22 20  2  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
  7 12  1  0     0  0
 13  4  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.2

><pIC50 value against TTDS00249>
5.19654288435159

$$$$

  CDK    9/16/09,10:0

 36 40  0  0  0  0  0  0  0  0999 V2000
   11.0260  -16.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0246  -16.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7377  -17.3463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7357  -15.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7317  -14.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0154  -14.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0158  -13.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3003  -13.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867  -13.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932  -14.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3094  -14.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8698  -13.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578  -13.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408  -13.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406  -12.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245  -12.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116  -12.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192  -13.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358  -13.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087  -13.6751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822  -14.8899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4543  -16.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549  -16.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2428  -17.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7293  -16.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2419  -15.8445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565  -16.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0419  -17.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8265  -16.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8258  -16.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0411  -15.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4942  -17.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2477  -17.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3334  -16.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0867  -15.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8378  -15.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
  1  2  2  0  0  0  0 
 35 36  3  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00249>
7.16749108729376

$$$$

          08180812482D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   12.2103   -2.9548    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9297   -2.5413    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9265   -1.7103    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2083   -1.3014    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4973   -2.5419    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4987   -1.7127    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7108   -1.4545    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2219   -2.1252    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7083   -2.7968    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3143   -0.7309    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4895   -0.7124    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0932    0.0111    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2684    0.0296    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2051   -0.4763    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9181   -0.0611    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6318   -0.4743    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3443   -0.0597    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3414    0.7662    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6203    1.1757    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9109    0.7588    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0538    1.1825    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7705    0.7737    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4828    1.1899    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1974    0.7787    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9094    1.1943    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9055    2.0201    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1838    2.4288    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4749    2.0109    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6143    2.0008    0.0000 Cl  0  0  0  0  0  0           0  0  0
  4 14  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 18 21  1  0     0  0
  7 10  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  5  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 19 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.79588001734407

><pIC50 value against TTDS00249>
8.39794000867204

$$$$

          11280715192D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.1167   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -9.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -3.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -9.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9 14  1  0     0  0
 10  4  1  0     0  0
 11 10  3  0     0  0
 12  5  1  0     0  0
 13 12  2  0     0  0
 14 17  2  0     0  0
 15  6  2  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 16  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 13  7  1  0     0  0
  4 15  1  0     0  0
 22 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.11407366019857

><pIC50 value against TTDS00249>
5.11407366019857

$$$$

          11280715472D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.4125   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3917   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -3.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1125   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2750   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  9  2  0     0  0
  7  8  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 15  1  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13 10  1  0     0  0
 14 16  2  0     0  0
 15 18  2  0     0  0
 16 19  1  0     0  0
 17  5  1  0     0  0
 18  9  1  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 22  2  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24 11  2  0     0  0
 25 16  1  0     0  0
 26 20  1  0     0  0
 27 28  1  0     0  0
 28 25  2  0     0  0
 11  7  1  0     0  0
 24 21  1  0     0  0
  5 10  2  0     0  0
 23 27  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.35654732351381

><pIC50 value against TTDS00249>
7.61978875828839

$$$$

          11280715472D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.9417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -4.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9417   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667   -1.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5167   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6375   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6292   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 19  2  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 25  2  0     0  0
 21 18  1  0     0  0
 22  3  1  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27  6  1  0     0  0
 28 30  1  0     0  0
 29 11  1  0     0  0
 30 10  2  0     0  0
 31 19  1  0     0  0
 32 33  1  0     0  0
 33 31  2  0     0  0
 10  8  1  0     0  0
 20 26  1  0     0  0
 22 28  2  0     0  0
 17  6  1  0     0  0
 29 32  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.67778070526608

><pIC50 value against TTDS00249>
7.15490195998574

$$$$

  CDK    9/16/09,9:50

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4361  -10.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349  -11.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497  -11.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662  -11.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633  -10.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -9.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813  -11.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -9.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -8.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -7.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -7.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -7.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -8.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -9.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -9.0575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -7.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -6.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -4.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -5.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -6.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -6.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -9.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308  -10.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -9.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -8.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -9.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013   -9.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397  -10.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605  -10.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943  -11.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0113  -11.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4974  -10.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604   -9.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3373   -9.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
  5 24  1  0  0  0  0 
 13 14  2  0  0  0  0 
 26 29  1  0  0  0  0 
 14  9  1  0  0  0  0 
 29 30  1  0  0  0  0 
  4  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 13 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 12 16  1  0  0  0  0 
  6  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.52287874528034

><pIC50 value against TTDS00249>
7.09691001300806

$$$$

  CDK    6/4/10,11:42

 27 29  0  0  0  0  0  0  0  0999 V2000
   -5.4264   -8.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -9.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128  -10.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -9.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992   -8.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -7.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -8.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -8.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573   -8.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -9.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511  -10.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497  -10.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345  -11.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206  -10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264  -10.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421   -9.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -8.8856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -7.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -8.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -8.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -8.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -7.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -7.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -7.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960  -11.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1423   -8.4876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.01772876696043

><pIC50 value against TTDS00249>
5.64397414280688

$$$$

          11280715042D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.9250   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4000   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4250   -4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2875   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4250   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1375   -1.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8500   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    0.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0417   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14 11  1  0     0  0
 15  3  2  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18 29  1  0     0  0
 19 20  2  0     0  0
 20 22  1  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23  6  2  0     0  0
 24 11  2  0     0  0
 25 28  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 32  1  0     0  0
 29 27  1  0     0  0
 30 26  1  0     0  0
 31 19  1  0     0  0
 32 22  2  0     0  0
 33 25  1  0     0  0
 34 13  1  0     0  0
 35 18  1  0     0  0
 36 35  1  0     0  0
  5  3  1  0     0  0
 12  4  2  0     0  0
 21 15  1  0     0  0
 25 19  1  0     0  0
 18 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.88605664769316

><pIC50 value against TTDS00249>
7

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    0.1917   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9208   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4083   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8833   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8458   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4833   -0.5500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3583   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.2417    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.2167    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0083   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4875   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0208    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  7  1  0     0  0
  5  4  3  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 15  1  0     0  0
 19 21  1  0     0  0
 20 13  2  0     0  0
 21  5  1  0     0  0
 22 18  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
 25 23  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 10  8  1  0     0  0
 20 17  1  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.92081875395237

><pIC50 value against TTDS00249>
7.42021640338319

$$$$

  SciTegic01161211253D

 23 24  0  0  0  0            999 V2000
   -2.5016   -3.6429    0.0000 C   0  0
   -3.3288   -3.6630    0.0000 C   0  0
   -3.7232   -4.3881    0.0000 C   0  0
   -3.2916   -5.0938    0.0000 C   0  0
   -2.4614   -5.0696    0.0000 C   0  0
   -2.0708   -4.3440    0.0000 C   0  0
   -4.5479   -4.4091    0.0000 Cl  0  0
   -1.2461   -4.3204    0.0000 C   0  0
   -0.8542   -3.5944    0.0000 C   0  0
   -0.0296   -3.5708    0.0000 C   0  0
    0.3623   -2.8448    0.0000 O   0  0
    0.4032   -4.2731    0.0000 O   0  0
    1.1870   -2.8212    0.0000 C   0  0
    1.6198   -3.5235    0.0000 C   0  0
    2.4444   -3.4999    0.0000 N   0  0
    2.9487   -4.1501    0.0000 C   0  0
    3.7257   -3.8727    0.0000 C   0  0
    3.7021   -3.0481    0.0000 N   0  0
    2.9105   -2.8157    0.0000 C   0  0
    2.6326   -2.0389    0.0000 C   0  0
    2.7175   -4.9420    0.0000 N   0  3
    1.9168   -5.1383    0.0000 O   0  5
    3.2884   -5.5388    0.0000 O   0  0
  5  6  2  0
 10 12  2  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  3  7  1  0
 14 15  1  0
 18 19  2  0
  3  4  2  0
 16 17  2  0
  6  8  1  0
  8  9  2  0
 15 16  1  0
 17 18  1  0
 19 15  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 16 21  1  0
  2  3  1  0
 10 11  1  0
 21 22  1  0
 21 23  2  0
M  CHG  2  21   1  22  -1
M  END

><pIC50 value against TTDR00538>
5.44129142946683

><pIC50 value against TTDS00249>
5.32148162095989

$$$$

  SciTegic01161211263D

 23 22  0  0  0  0            999 V2000
    1.4152    0.2750    0.0000 C   0  0
    1.4141   -0.5523    0.0000 C   0  0
    2.1289   -0.9652    0.0000 N   0  3
    2.8453   -0.5519    0.0000 C   0  0
    2.8425    0.2787    0.0000 C   0  0
    2.1271    0.6878    0.0000 C   0  0
    2.1287   -1.7902    0.0000 C   0  0
    1.4141   -2.2025    0.0000 C   0  0
    1.4139   -3.0275    0.0000 C   0  0
    0.6993   -3.4399    0.0000 C   0  0
    0.6991   -4.2649    0.0000 C   0  0
   -0.0154   -4.6772    0.0000 C   0  0
   -0.0156   -5.5022    0.0000 C   0  0
   -0.7302   -5.9145    0.0000 C   0  0
   -0.7304   -6.7395    0.0000 C   0  0
   -1.4450   -7.1518    0.0000 C   0  0
   -1.4452   -7.9768    0.0000 C   0  0
   -2.1598   -8.3892    0.0000 C   0  0
   -2.1600   -9.2142    0.0000 C   0  0
   -2.8671   -9.6265    0.0000 C   0  0
   -2.8636  -10.4515    0.0000 C   0  0
   -3.5763  -10.8670    0.0000 C   0  0
   -0.7208   -1.4042    0.0000 Cl  0  5
 10 11  1  0
 11 12  1  0
  5  6  2  0
 12 13  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  3  7  1  0
 15 16  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  3  4  2  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
  1  2  2  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
  4  5  1  0
M  CHG  2   3   1  23  -1
M  END

><pIC50 value against TTDR00538>
5.45942028349555

><pIC50 value against TTDS00249>
5.72630441206991

$$$$

          11280715132D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.9875   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9792   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2583   -2.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6958   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3917   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -1.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.3250    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.7708   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6 27  1  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9 15  1  0     0  0
 10  2  2  0     0  0
 11 13  2  0     0  0
 12 16  1  0     0  0
 13  3  1  0     0  0
 14 22  1  0     0  0
 15 23  1  0     0  0
 16 10  1  0     0  0
 17  4  1  0     0  0
 18  7  1  0     0  0
 19 18  2  0     0  0
 20 17  2  0     0  0
 21  7  2  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24  8  2  0     0  0
 25 20  1  0     0  0
 26 16  2  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29  5  1  0     0  0
 30  5  1  0     0  0
 31 32  2  0     0  0
 32 17  1  0     0  0
 33 31  1  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 34  1  0     0  0
 11  8  1  0     0  0
 26 24  1  0     0  0
 33 25  2  0     0  0
 14  9  1  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.16749108729376

><pIC50 value against TTDS00249>
5.79805693659835

$$$$

          11280715422D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
   -0.8500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2375   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    2.0458    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8500   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4750   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6000    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3333   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5833   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    0.4208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3750    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8208   -0.6667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7208   -1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1958   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8208   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4292   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4 29  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18 16  3  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 23  2  0     0  0
 22 10  2  0     0  0
 23 12  1  0     0  0
 24 30  1  0     0  0
 25 19  1  0     0  0
 26 24  1  0     0  0
 27 25  2  0     0  0
 28 19  2  0     0  0
 29 26  1  0     0  0
 30 32  2  0     0  0
 31 20  1  0     0  0
 32 23  1  0     0  0
 33 35  1  0     0  0
 34 17  1  0     0  0
 35 27  1  0     0  0
 36 13  1  0     0  0
 37 15  1  0     0  0
 38 33  1  0     0  0
 39 33  1  0     0  0
 40 34  1  0     0  0
 41 40  1  0     0  0
 42 36  2  0     0  0
 43 37  2  0     0  0
 17 11  1  0     0  0
 22  7  1  0     0  0
 24 20  2  0     0  0
 15 13  2  0     0  0
 43 42  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.72584215073632

><pIC50 value against TTDS00249>
7.19382002601611

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
   -0.1500   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4583   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1500   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8625    0.2500    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.0875   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1458   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8000   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8000   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1667    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9 19  1  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12 22  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17 15  3  0     0  0
 18 14  1  0     0  0
 19 12  2  0     0  0
 20 21  1  0     0  0
 21 25  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 24  8  2  0     0  0
 25 13  1  0     0  0
 26 29  1  0     0  0
 27 26  1  0     0  0
 28 18  2  0     0  0
 29 31  2  0     0  0
 30 20  1  0     0  0
 31 25  1  0     0  0
 32 27  1  0     0  0
 33 16  1  0     0  0
 34 32  1  0     0  0
 35  9  1  0     0  0
 36 33  1  0     0  0
 37 34  2  0     0  0
 38 34  1  0     0  0
 39 36  1  0     0  0
 40 38  2  0     0  0
 41 37  1  0     0  0
 42 40  1  0     0  0
 16 11  1  0     0  0
 24  5  1  0     0  0
 26 20  2  0     0  0
 10  9  1  0     0  0
 42 41  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.59345981956605

><pIC50 value against TTDS00249>
6.64397414280688

$$$$

  SciTegic01161211253D

 25 26  0  0  0  0            999 V2000
   -3.0016  -26.0138    0.0000 C   0  0
   -3.8288  -26.0338    0.0000 C   0  0
   -4.2232  -26.7590    0.0000 C   0  0
   -3.7916  -27.4646    0.0000 C   0  0
   -2.9614  -27.4404    0.0000 C   0  0
   -2.5708  -26.7148    0.0000 C   0  0
   -1.7461  -26.6912    0.0000 C   0  0
   -1.3542  -25.9652    0.0000 C   0  0
   -0.5296  -25.9416    0.0000 C   0  0
   -0.1377  -25.2156    0.0000 O   0  0
   -0.0968  -26.6440    0.0000 O   0  0
    0.6870  -25.1920    0.0000 C   0  0
    1.1198  -25.8944    0.0000 C   0  0
    1.9444  -25.8707    0.0000 N   0  0
    2.4487  -26.5209    0.0000 C   0  0
    3.2257  -26.2436    0.0000 C   0  0
    3.2021  -25.4189    0.0000 N   0  0
    2.4105  -25.1865    0.0000 C   0  0
    2.1326  -24.4097    0.0000 C   0  0
    2.2175  -27.3128    0.0000 N   0  3
    1.4168  -27.5091    0.0000 O   0  5
    2.7884  -27.9097    0.0000 O   0  0
   -5.0479  -26.7799    0.0000 C   0  0
   -5.4784  -26.0762    0.0000 C   0  0
   -5.4421  -27.5046    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
 17 18  2  0
  6  7  1  0
 15 16  2  0
  3  4  2  0
  7  8  2  0
 14 15  1  0
 16 17  1  0
 18 14  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 15 20  1  0
  9 10  1  0
  2  3  1  0
 20 21  1  0
 20 22  2  0
  9 11  2  0
  3 23  1  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 23 25  1  0
M  CHG  2  20   1  21  -1
M  END

><pIC50 value against TTDR00538>
5.16621562534352

><pIC50 value against TTDS00249>
5.00130484168834

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    1.3292   -0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4167    0.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8542   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750    1.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0542    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3750    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 18  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 12  2  0     0  0
  6 22  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  6  2  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  3  1  0     0  0
 16 15  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20  2  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  8  2  0     0  0
 27  9  2  0     0  0
 28  8  1  0     0  0
 29  9  1  0     0  0
 30 26  1  0     0  0
 31 29  2  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 32 35  2  0     0  0
 30 34  2  0     0  0
  2 19  1  0     0  0
 11  5  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.25251050774133

><pIC50 value against TTDS00249>
5.97571962395292

$$$$

  CDK    9/16/09,9:45

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.1566    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    2.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    3.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    3.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    1.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435    0.8169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    1.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.0736    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  2  0  0  0  0 
 19 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  3  0  0  0  0 
  9 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
  3 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 31  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.54060751224077

><pIC50 value against TTDS00249>
5.03151705144606

$$$$

  SciTegic01161211242D

 39 44  0  0  0  0            999 V2000
    1.4410  -20.3452    0.0000 N   0  0
    2.1324  -19.9028    0.0000 C   0  0
    2.0923  -19.0788    0.0000 N   0  0
    1.3610  -18.6972    0.0000 C   0  0
    0.7100  -19.9719    0.0000 C   0  0
    0.6698  -19.1433    0.0000 C   0  0
   -0.1307  -18.9254    0.0000 C   0  0
   -0.5853  -19.6195    0.0000 C   0  0
   -0.0656  -20.2661    0.0000 N   0  0
    1.3229  -17.8730    0.0000 N   0  0
    2.0176  -17.4280    0.0000 C   0  0
    2.7484  -17.8096    0.0000 C   0  0
    2.6672  -16.1615    0.0000 C   0  0
    1.9760  -16.6081    0.0000 C   0  0
    3.4050  -16.5403    0.0000 C   0  0
    3.4423  -17.3635    0.0000 C   0  0
    4.2367  -17.5824    0.0000 C   0  0
    4.6905  -16.8945    0.0000 N   0  0
    4.1764  -16.2505    0.0000 N   0  0
    4.3955  -15.4551    0.0000 C   0  0
    5.1939  -15.2472    0.0000 C   0  0
    5.7735  -15.8382    0.0000 C   0  0
    6.5712  -15.6309    0.0000 C   0  0
    6.7910  -14.8348    0.0000 C   0  0
    6.2069  -14.2461    0.0000 C   0  0
    5.4114  -14.4565    0.0000 C   0  0
   -1.4093  -19.6595    0.0000 N   0  0
   -1.7867  -20.3931    0.0000 C   0  0
   -2.6107  -20.4331    0.0000 O   0  0
   -1.3400  -21.0867    0.0000 O   0  0
   -0.4233  -18.1541    0.0000 C   0  0
    0.0984  -17.5150    0.0000 C   0  0
   -2.9881  -21.1667    0.0000 C   0  0
   -3.8121  -21.2067    0.0000 C   0  0  2  0  0  0
   -4.2595  -20.5158    0.0000 C   0  0
   -5.0801  -20.5537    0.0000 O   0  0
   -5.4614  -21.2857    0.0000 C   0  0
   -5.0159  -21.9812    0.0000 C   0  0
   -4.1890  -21.9447    0.0000 N   0  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  3  4  2  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
 12 16  1  0
  8 27  1  0
  6  4  1  0
 27 28  1  0
 15 13  1  0
 28 29  1  0
  5  1  1  0
 28 30  2  0
 13 14  2  0
  7 31  1  0
 14 11  1  0
 31 32  1  0
 15 16  2  0
 29 33  1  0
  1  2  2  0
 34 33  1  1
 34 35  1  0
  2  3  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDR00538>
7.48148606012211

><pIC50 value against TTDS00249>
7.67778070526608

$$$$

  SciTegic01161211262D

 46 52  0  0  0  0            999 V2000
    6.1247   -2.4453    0.0000 N   0  0
    5.4249   -2.0082    0.0000 C   0  0
    5.4537   -1.1836    0.0000 C   0  0
    4.6965   -2.3957    0.0000 O   0  0
    6.1843   -0.7992    0.0000 C   0  0
    6.2133    0.0246    0.0000 C   0  0
    5.5131    0.4626    0.0000 C   0  0
    4.7821    0.0708    0.0000 C   0  0
    4.7567   -0.7517    0.0000 C   0  0
    4.0297   -1.1419    0.0000 F   0  0
    6.8829   -1.2380    0.0000 F   0  0
    3.3049   -9.9465    0.0000 N   0  0
    2.5811   -9.5516    0.0000 C   0  0
    1.8816   -9.9824    0.0000 C   0  0
    1.9028  -10.8076    0.0000 N   0  0
    2.6297  -11.2001    0.0000 C   0  0
    3.3352  -10.7674    0.0000 C   0  0
    5.3755   -3.6237    0.0000 C   0  0
    5.3495   -4.4507    0.0000 C   0  0
    6.0516   -4.8849    0.0000 C   0  0
    6.7802   -4.4933    0.0000 C   0  0
    6.8023   -3.6629    0.0000 C   0  0
    6.0995   -3.2325    0.0000 C   0  0
    7.4833   -4.9235    0.0000 C   0  0
    7.5019   -5.7490    0.0000 C   0  0
    8.2616   -4.6506    0.0000 N   0  0
    8.7621   -5.3065    0.0000 C   0  0
    8.2950   -5.9846    0.0000 N   0  0
    8.7955   -6.6383    0.0000 C   0  0
    9.5719   -6.3644    0.0000 C   0  0
    9.5512   -5.5414    0.0000 S   0  0
    6.7964   -6.1740    0.0000 C   0  0
    6.0745   -5.7724    0.0000 C   0  0
    5.3678   -6.1968    0.0000 C   0  0
    6.8123   -6.9956    0.0000 N   0  0
    6.1086   -7.4222    0.0000 C   0  0
    5.3781   -7.0235    0.0000 N   0  0
    6.1276   -8.2467    0.0000 N   0  0
    5.4206   -8.6722    0.0000 C   0  0
    4.7035   -8.2699    0.0000 C   0  0
    3.9970   -8.6946    0.0000 C   0  0
    4.0114   -9.5203    0.0000 C   0  0
    4.7381   -9.9197    0.0000 C   0  0
    5.4417   -9.4928    0.0000 C   0  0
    1.1998  -11.2393    0.0000 C   0  0
    0.4743  -10.8463    0.0000 C   0  0
  5 11  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 15 16  1  0
 33 34  1  0
 34 37  2  0
 22 23  2  0
 36 35  2  0
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 25 32  1  0
 36 37  1  0
 23 18  1  0
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 16 17  1  0
 12 13  1  0
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 27 26  2  0
 26 24  1  0
 21 24  1  0
 27 28  1  0
 18 19  2  0
 12 17  1  0
 36 38  1  0
 19 20  1  0
 38 39  1  0
 13 14  1  0
 39 40  2  0
 20 21  2  0
 40 41  1  0
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 29 30  2  0
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 44 39  1  0
 31 27  1  0
 14 15  1  0
 42 12  1  0
 21 22  1  0
 15 45  1  0
 32 33  2  0
 45 46  1  0
 23  1  1  0
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
7.85387196432176

$$$$

          11280715422D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.5208   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2083   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5583   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4917   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625    0.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2208   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    1.8708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    1.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2208   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    0.4625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8000    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9208   -0.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5583   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2583   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9208   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5917   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 20  2  0     0  0
 17  7  2  0     0  0
 18 19  1  0     0  0
 19 25  1  0     0  0
 20  9  1  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 32  1  0     0  0
 24 14  2  0     0  0
 25 29  2  0     0  0
 26 27  1  0     0  0
 27 18  1  0     0  0
 28 15  1  0     0  0
 29 20  1  0     0  0
 30 33  1  0     0  0
 31 12  1  0     0  0
 32 26  2  0     0  0
 33 22  1  0     0  0
 34 39  1  0     0  0
 35 26  1  0     0  0
 36 30  1  0     0  0
 37 30  1  0     0  0
 38 31  1  0     0  0
 39 35  2  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 34 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.14266750356873

><pIC50 value against TTDS00249>
5.4089353929735

$$$$

          11280715482D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    1.3625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -3.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5792   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4792   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7917   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -4.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7917   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8 16  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11 19  2  0     0  0
 12 18  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22  4  1  0     0  0
 23 20  2  0     0  0
 24 13  1  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 25  2  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 28  1  0     0  0
 32 31  2  0     0  0
  2  6  2  0     0  0
 10 15  2  0     0  0
 11 12  1  0     0  0
  8  7  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00249>
6.69897000433602

$$$$

  SciTegic01161211233D

 43 49  0  0  0  0            999 V2000
    3.7664   -3.4610    0.0000 N   0  0
    4.4828   -3.0477    0.0000 C   0  0
    4.4800   -2.2172    0.0000 N   0  0
    3.7646   -1.8080    0.0000 C   0  0
    3.0516   -3.0482    0.0000 C   0  0
    3.0528   -2.2193    0.0000 C   0  0
    2.2648   -1.9619    0.0000 S   0  0
    1.7766   -2.6318    0.0000 C   0  0
    2.2628   -3.3031    0.0000 C   0  0
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    0.9516   -2.6306    0.0000 C   0  0
    0.1250   -2.6250    0.0000 C   0  0
   -0.7000   -2.6194    0.0000 C   0  0  2  0  0  0
   -1.1817   -1.9441    0.0000 C   0  0
   -1.9681   -2.1937    0.0000 C   0  0  2  0  0  0
   -1.9736   -3.0188    0.0000 C   0  0
   -1.1908   -3.2789    0.0000 N   0  0
   -2.6789   -1.7750    0.0000 O   0  0
   -2.6720   -0.9500    0.0000 C   0  0
   -3.3830   -0.5315    0.0000 N   0  0
   -1.9541   -0.5435    0.0000 O   0  0
   -3.3745    0.2953    0.0000 C   0  0
   -4.0814    0.7136    0.0000 C   0  0
   -4.8017    0.3107    0.0000 O   0  0
   -4.8105   -0.5153    0.0000 C   0  0
   -4.0991   -0.9382    0.0000 C   0  0
    4.4763   -0.5690    0.0000 C   0  0
    5.1886   -0.9829    0.0000 C   0  0
    5.1799    0.6672    0.0000 C   0  0
    4.4698    0.2514    0.0000 C   0  0
    5.9003    0.2564    0.0000 C   0  0
    5.9047   -0.5676    0.0000 C   0  0
    6.6897   -0.8180    0.0000 C   0  0
    7.1706   -0.1488    0.0000 C   0  0
    6.6823    0.5145    0.0000 N   0  0
    6.9329    1.3005    0.0000 S   0  0
    7.7254    1.0714    0.0000 O   0  0
    6.1388    1.5242    0.0000 O   0  0
    7.1844    2.0831    0.0000 C   0  0
    7.9676    2.3425    0.0000 C   0  0
    7.9629    3.1675    0.0000 C   0  0
    7.1768    3.4180    0.0000 S   0  0
    6.6958    2.7478    0.0000 C   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 28 32  1  0
 13 14  1  0
 31 29  1  0
  2  3  1  0
 29 30  2  0
 30 27  1  0
 31 32  2  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  2  0
  7  8  1  0
 36 38  2  0
 39 40  1  0
 15 18  1  6
  8  9  2  0
 18 19  1  0
  9  5  1  0
 20 19  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 39  2  0
 36 39  1  0
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDS00249>
6.92081875395237

$$$$

  SciTegic          2D

 39 43  0  0  1  0            999 V2000
   -5.9330   -1.4092    0.0000 C   0  0
   -5.1793   -1.7447    0.0000 N   0  0
   -5.0931   -2.5652    0.0000 C   0  0
   -4.5119   -1.2598    0.0000 C   0  0
   -4.5981   -0.4393    0.0000 O   0  0
   -3.7582   -1.5954    0.0000 O   0  0
   -3.0907   -1.1104    0.0000 C   0  0  2  0  0  0
   -3.0907   -0.2854    0.0000 C   0  0
   -2.3061   -0.0305    0.0000 N   0  0
   -1.8212   -0.6979    0.0000 C   0  0  2  0  0  0
   -2.3061   -1.3654    0.0000 C   0  0
   -0.9962   -0.6979    0.0000 C   0  0
   -0.1712   -0.6979    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 C   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 N   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 N   0  0
    2.6378   -1.5229    0.0000 C   0  0
    2.6378   -2.3479    0.0000 N   0  0
    1.9233   -2.7604    0.0000 C   0  0
    1.9233   -3.5854    0.0000 C   0  0
    1.2089   -3.9979    0.0000 C   0  0
    0.4944   -3.5854    0.0000 C   0  0
   -0.2201   -3.9979    0.0000 O   0  0
   -0.2201   -4.8229    0.0000 C   0  0
    0.4944   -5.2354    0.0000 C   0  0
    1.2089   -4.8229    0.0000 C   0  0
    1.9233   -5.2354    0.0000 C   0  0
    1.9233   -6.0604    0.0000 C   0  0
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    1.2089   -7.2979    0.0000 F   0  0
    0.4944   -6.0604    0.0000 C   0  0
    0.4944   -2.7604    0.0000 C   0  0
   -0.2201   -2.3479    0.0000 Cl  0  0
    1.2089   -2.3479    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 10 12  1  1
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 28 34  1  0
 25 35  1  0
 35 36  1  0
 35 37  2  0
 22 37  1  0
 20 38  2  0
 16 38  1  0
 38 39  1  0
 14 39  1  0
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00249>
7.52287874528034

$$$$

  SciTegic02291217272D

 41 45  0  0  0  0            999 V2000
   -2.7431   -1.9000    0.0000 N   0  0
   -2.7443   -2.7273    0.0000 C   0  0
   -2.0294   -3.1402    0.0000 N   0  0
   -1.3130   -2.7269    0.0000 C   0  0
   -1.3159   -1.8963    0.0000 C   0  0
   -2.0312   -1.4872    0.0000 C   0  0
   -2.0337   -0.6622    0.0000 N   0  0
   -0.5979   -3.1382    0.0000 O   0  0
    0.1159   -2.7246    0.0000 C   0  0
    0.8277   -3.1364    0.0000 C   0  0
    1.5410   -2.7235    0.0000 C   0  0
    1.5402   -1.8976    0.0000 C   0  0
    0.8200   -1.4864    0.0000 C   0  0
    0.1097   -1.9017    0.0000 C   0  0
   -2.7494   -0.2518    0.0000 C   0  0
   -2.7485    0.5724    0.0000 C   0  0
   -3.4634    0.9827    0.0000 C   0  0
   -4.1776    0.5680    0.0000 C   0  0
   -4.1725   -0.2612    0.0000 C   0  0
   -3.4570   -0.6678    0.0000 C   0  0
   -4.8842   -0.6784    0.0000 Cl  0  0
   -4.8938    0.9774    0.0000 O   0  0
   -4.8974    1.8024    0.0000 C   0  0
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   -2.0388    1.8113    0.0000 F   0  0
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 19 20  2  0
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 18 22  1  0
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 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  2  0
  4  8  1  0
 33 35  2  0
 16 17  1  0
 35 36  1  0
 36 37  2  0
 17 18  2  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
 18 19  1  0
 39 40  1  0
  4  5  1  0
 40 41  2  0
 41 36  1  0
M  END

><pIC50 value against TTDR00538>
5.77702355010661

><pIC50 value against TTDS00249>
5.42712839779952

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -1.4782  -10.8303    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5406   -9.4944    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9945  -10.1850    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7435   -9.7130    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7063  -10.5397    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0271  -10.9191    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7237  -10.4729    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6823   -9.6432    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0514   -9.2676    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8319   -8.7226    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0921   -8.4436    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6012   -7.9963    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3359   -8.3774    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2495   -6.7296    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5597   -7.1784    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9901   -7.1066    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0256   -7.9281    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8179   -8.1484    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2721   -7.4628    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7605   -6.8191    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9814   -6.0242    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7802   -5.8181    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3566   -6.4077    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1548   -6.2020    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3763   -5.4064    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7934   -4.8165    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9975   -5.0252    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7324   -6.7910    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6460   -8.5889    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1688   -9.2270    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9829   -9.0934    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5058   -9.7316    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3199   -9.5978    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8358  -10.2361    0.0000 N   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 30 31  1  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 15 12  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.79588001734407

><pIC50 value against TTDS00249>
6.88605664769316

$$$$

  CDK    6/4/10,11:42

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.3111   -9.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099  -10.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247  -10.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412  -10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383   -9.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229   -8.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205   -7.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512   -8.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672   -9.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802   -8.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704   -9.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864  -10.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878  -11.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030  -11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169  -11.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111  -10.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5954   -9.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -9.1689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8770   -7.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3091   -8.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0211   -9.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335   -8.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -7.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098   -7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003   -7.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335  -11.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -8.7710    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.97061622231479

><pIC50 value against TTDS00249>
5.57511836336893

$$$$

          11280714592D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.7542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8750   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  9  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 13  2  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11 12  2  0     0  0
 12  3  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 15  2  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20 21  2  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 19  1  0     0  0
 10 11  1  0     0  0
  4  7  1  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9.31875876262441

><pIC50 value against TTDS00249>
8.05551732784983

$$$$

  SciTegic03161210572D

 37 41  0  0  0  0            999 V2000
    1.6171  -24.7714    0.0000 C   0  0
    2.0269  -25.4901    0.0000 C   0  0
    2.8524  -25.4936    0.0000 C   0  0
    3.2691  -24.7791    0.0000 C   0  0
    2.8542  -24.0596    0.0000 C   0  0
    2.0301  -24.0597    0.0000 C   0  0
    3.2619  -26.2098    0.0000 Cl  0  0
    4.0940  -24.7811    0.0000 O   0  0
    4.5083  -24.0676    0.0000 C   0  0
    5.3333  -24.0696    0.0000 C   0  0
    0.7921  -24.7683    0.0000 N   0  0
    0.3769  -25.4812    0.0000 C   0  0
   -0.4471  -25.4734    0.0000 C   0  0
   -0.8622  -26.1855    0.0000 C   0  0
   -0.4523  -26.9025    0.0000 N   0  0
    0.3770  -26.9029    0.0000 C   0  0
    0.7883  -26.1903    0.0000 N   0  0
    5.7407  -24.7848    0.0000 C   0  0
    6.5650  -24.7872    0.0000 C   0  0
    6.9800  -24.0732    0.0000 C   0  0
    6.5649  -23.3553    0.0000 C   0  0
    5.7420  -23.3565    0.0000 C   0  0
   -1.6872  -26.1820    0.0000 C   0  0
   -0.8547  -24.7561    0.0000 C   0  0
   -1.2644  -24.0394    0.0000 C   0  0
    6.9754  -25.5029    0.0000 F   0  0
   -1.6737  -23.3231    0.0000 C   0  0
   -1.3982  -22.5419    0.0000 C   0  0
   -2.0518  -22.0385    0.0000 C   0  0
   -2.7326  -22.5045    0.0000 C   0  0
   -2.4996  -23.2959    0.0000 O   0  0
   -3.5098  -22.2278    0.0000 C   0  0
   -4.1383  -22.7627    0.0000 N   0  0
   -4.9281  -22.5220    0.0000 C   0  0
   -5.4044  -23.1956    0.0000 C   0  0
   -4.9109  -23.8568    0.0000 C   0  0
   -4.1297  -23.5917    0.0000 C   0  0
 10 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 13 24  1  0
 11 12  1  0
 24 25  3  0
  6  1  1  0
 19 26  1  0
 12 13  2  0
 25 27  1  0
 27 28  2  0
  1  2  2  0
 13 14  1  0
  3  7  1  0
 14 15  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
  3  4  2  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
 33 34  1  0
  4  8  1  0
 16 17  2  0
 17 12  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
M  END

><pIC50 value against TTDR00538>
7.10237290870956

><pIC50 value against TTDS00249>
6.85387196432176

$$$$

          11280715422D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
   -0.5625   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875    0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2792    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8458   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5583   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0000    0.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8417    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5583    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2625   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  5  2  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14  7  2  0     0  0
 15 13  3  0     0  0
 16 17  1  0     0  0
 17 20  2  0     0  0
 18  2  1  0     0  0
 19 10  2  0     0  0
 20 12  1  0     0  0
 21 25  1  0     0  0
 22  2  2  0     0  0
 23  4  2  0     0  0
 24 21  1  0     0  0
 25 28  2  0     0  0
 26 18  1  0     0  0
 27 16  1  0     0  0
 28 20  1  0     0  0
 29 24  1  0     0  0
 30 14  1  0     0  0
 31 29  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 34 30  1  0     0  0
 35 31  2  0     0  0
 36 31  1  0     0  0
 37 34  1  0     0  0
 38 35  1  0     0  0
 39 36  2  0     0  0
 40 39  1  0     0  0
 14 11  1  0     0  0
 19  6  1  0     0  0
 21 16  2  0     0  0
 40 38  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.65169513695184

><pIC50 value against TTDS00249>
6.60906489289662

$$$$

  SciTegic01161211242D

 39 44  0  0  0  0            999 V2000
    2.2079   -1.4500    0.0000 N   0  0
    2.9199   -1.0417    0.0000 C   0  0
    2.9199   -0.2167    0.0000 N   0  0
    2.2079    0.2000    0.0000 C   0  0
    1.4958   -1.0417    0.0000 C   0  0
    1.4959   -0.2121    0.0000 C   0  0
    0.7069    0.0443    0.0000 C   0  0
    0.2192   -0.6268    0.0000 C   0  0
    0.7068   -1.2979    0.0000 N   0  0
    2.2098    1.0250    0.0000 N   0  0
    2.9253    1.4358    0.0000 C   0  0
    3.6367    1.0193    0.0000 C   0  0
    3.6356    2.6693    0.0000 C   0  0
    2.9235    2.2568    0.0000 C   0  0
    4.3541    2.2552    0.0000 C   0  0
    4.3514    1.4312    0.0000 C   0  0
    5.1343    1.1740    0.0000 C   0  0
    5.6209    1.8391    0.0000 N   0  0
    5.1386    2.5073    0.0000 N   0  0
    5.3961    3.2911    0.0000 C   0  0
    6.2036    3.4600    0.0000 C   0  0
    6.7538    2.8416    0.0000 C   0  0
    7.5607    3.0100    0.0000 C   0  0
    7.8188    3.7945    0.0000 C   0  0
    7.2640    4.4142    0.0000 C   0  0
    6.4592    4.2441    0.0000 C   0  0
   -0.6058   -0.6268    0.0000 N   0  0
   -1.0183   -1.3413    0.0000 C   0  0
   -1.8433   -1.3413    0.0000 O   0  0
   -0.6058   -2.0558    0.0000 O   0  0
    0.4520    0.8290    0.0000 C   0  0
    1.0041    1.4420    0.0000 C   0  0
   -2.2558   -2.0558    0.0000 C   0  0
   -3.0808   -2.0557    0.0000 C   0  0
   -3.4933   -2.7702    0.0000 N   0  0
   -4.3099   -2.8605    0.0000 C   0  0
   -4.4800   -3.6675    0.0000 C   0  0
   -3.7722   -4.0800    0.0000 N   0  0
   -3.1592   -3.5279    0.0000 C   0  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  3  4  2  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
 12 16  1  0
  8 27  1  0
  6  4  1  0
 27 28  1  0
 15 13  1  0
 28 29  1  0
  5  1  1  0
 28 30  2  0
 13 14  2  0
  7 31  1  0
 14 11  1  0
 31 32  1  0
 15 16  2  0
 29 33  1  0
  1  2  2  0
 33 34  1  0
  2  3  1  0
 34 35  1  0
 35 36  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 35  1  0
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00249>
7.35654732351381

$$$$

          08180812482D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   12.7229  -18.5653    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4422  -18.1520    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4391  -17.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7210  -16.9120    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0099  -18.1524    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0114  -17.3233    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2235  -17.0651    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7347  -17.7358    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2210  -18.4073    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8271  -16.3416    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0023  -16.3231    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6059  -15.5995    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7811  -15.5811    0.0000 N   0  0  3  0  0  0           0  0  0
   12.7178  -16.0870    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4306  -15.6718    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1444  -16.0850    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8567  -15.6704    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8540  -14.8445    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1329  -14.4350    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4234  -14.8520    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5663  -14.4284    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2828  -14.8371    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9952  -14.4209    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7098  -14.8321    0.0000 N   0  0  0  0  0  0           0  0  0
   18.4216  -14.4165    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4177  -13.5906    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6961  -13.1821    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9873  -13.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1268  -13.6101    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3908  -14.8559    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5697  -14.8356    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375  -15.5387    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5326  -16.2640    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3599  -16.2863    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 18 21  1  0     0  0
  7 10  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  5  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 19 29  1  0     0  0
 13 30  1  0     0  0
  4 14  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 13 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDS00249>
8.52287874528034

$$$$

  CDK    9/16/09,9:56

 37 41  0  0  0  0  0  0  0  0999 V2000
   -5.4583   -8.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741   -9.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -7.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604   -7.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -8.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -8.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -9.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -7.7162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -7.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -8.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -9.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -8.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -7.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -7.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   -6.7339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -6.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -5.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -5.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -4.2231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -5.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -6.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -7.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -7.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128   -7.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -6.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -7.8503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685   -9.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802  -10.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746  -11.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862  -11.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  6  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 34  1  0  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.88605664769316

><pIC50 value against TTDS00249>
6.95860731484177

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -0.5708   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2125   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4833   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3375   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1208   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1208   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    0.4583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6792    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6625   -0.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792    2.2083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1250    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0333   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6625   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 14  2  0     0  0
 24 26  2  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 37  1  0     0  0
 29 34  1  0     0  0
 30 27  1  0     0  0
 31 12  1  0     0  0
 32 29  1  0     0  0
 33 35  1  0     0  0
 34 36  2  0     0  0
 35 30  2  0     0  0
 36 30  1  0     0  0
 37 21  1  0     0  0
 38 28  1  0     0  0
 39 28  1  0     0  0
 40 31  1  0     0  0
 41 40  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 29 33  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.29242982390206

><pIC50 value against TTDS00249>
7.61978875828839

$$$$

          11280715162D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    3.4250    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    2.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458    0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1375   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  3  1  0     0  0
  9 15  1  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  8  2  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18  4  1  0     0  0
 19  6  1  0     0  0
 20 13  1  0     0  0
 10 17  1  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.48148606012211

><pIC50 value against TTDS00249>
5.39794000867204

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    1.1297  -24.4164    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8467  -24.0028    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8438  -23.1716    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1279  -22.7621    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4144  -24.0033    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4156  -23.1783    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3686  -22.9222    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8545  -23.5889    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3706  -24.2569    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1241  -21.9365    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8372  -21.5205    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5519  -21.9348    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5393  -20.2836    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8295  -20.7014    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2611  -20.6929    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2639  -21.5152    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0469  -21.7668    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5280  -21.0998    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0424  -20.4362    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2947  -19.6502    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1017  -19.4757    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6511  -20.0892    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4574  -19.9153    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7106  -19.1285    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1512  -18.5154    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3470  -18.6926    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0117  -20.5272    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.6225  -22.1366    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4297  -21.9637    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6810  -21.1783    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4844  -21.0043    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0412  -21.6143    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7888  -22.4015    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9797  -22.5784    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8478  -21.4384    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4035  -22.0490    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2102  -21.8731    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7658  -22.4836    0.0000 O   0  0  0  0  0  0           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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
  6  7  2  0     0  0
 35 36  1  0     0  0
  7  8  1  0     0  0
 36 37  1  0     0  0
  8  9  2  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.31875876262441

><pIC50 value against TTDS00249>
7.50863830616573

$$$$

          11280715512D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -4.2431   -1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2443   -2.6482    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5294   -3.0610    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8130   -2.6477    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8159   -1.8172    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5312   -1.4080    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0979   -3.0591    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9591   -3.0601    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3841   -2.6454    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6689   -3.0568    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6723   -3.8803    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0420   -4.2916    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7568   -3.8779    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7528   -3.0486    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0380   -2.6410    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3874   -4.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4724   -4.2883    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4748   -5.1133    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7600   -5.5258    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7620   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4782   -6.7612    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1883   -5.5194    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1932   -6.3399    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9003   -5.1025    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.6783    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7537   -4.2624    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7495   -3.4361    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0274   -3.0276    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3183   -3.4459    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4702   -4.6712    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1826   -4.2551    0.0000 N   0  0  0  0  0  0           0  0  0
 11 16  1  0     0  0
  2  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 10  1  0     0  0
 28 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.67778070526608

><pIC50 value against TTDS00249>
7.42021640338319

$$$$

          11280715292D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    2.9917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -1.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3792   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8917   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -4.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6958   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -1.3750    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.2083   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15  4  1  0     0  0
 16 15  2  0     0  0
 17  5  2  0     0  0
 18  9  2  0     0  0
 19  8  2  0     0  0
 20 16  1  0     0  0
 21 14  2  0     0  0
 22 27  1  0     0  0
 23  9  1  0     0  0
 24 20  1  0     0  0
 25 29  1  0     0  0
 26 28  2  0     0  0
 27 25  1  0     0  0
 28 15  1  0     0  0
 29 23  1  0     0  0
 30 26  1  0     0  0
 31 22  1  0     0  0
 32 22  1  0     0  0
  8 11  1  0     0  0
 21 19  1  0     0  0
 30 20  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.61978875828839

><pIC50 value against TTDS00249>
6.95860731484177

$$$$

  SciTegic05161214222D

 24 27  0  0  0  0            999 V2000
   -5.0514    2.6875    0.0000 C   0  0
   -5.0526    1.8602    0.0000 C   0  0
   -4.3378    1.4473    0.0000 C   0  0
   -3.6213    1.8606    0.0000 C   0  0
   -3.6242    2.6912    0.0000 C   0  0
   -4.3396    3.1003    0.0000 C   0  0
   -2.9098    1.4467    0.0000 C   0  0
   -2.9375    0.6218    0.0000 N   0  0
   -2.1618    0.3410    0.0000 N   0  0
   -1.6550    0.9921    0.0000 C   0  0
   -2.1177    1.6751    0.0000 C   0  0
   -0.8315    0.9664    0.0000 C   0  0
   -0.4434    0.2371    0.0000 C   0  0
    0.3803    0.2095    0.0000 C   0  0
    0.8170    0.9105    0.0000 C   0  0
    0.4240    1.6407    0.0000 C   0  0
   -0.3985    1.6647    0.0000 C   0  0
   -1.9377   -0.4531    0.0000 C   0  0
   -2.4444   -1.1042    0.0000 N   0  0
   -1.9818   -1.7873    0.0000 C   0  0
   -1.1892   -1.5584    0.0000 C   0  0
   -1.1620   -0.7339    0.0000 S   0  0
   -2.2626   -2.5630    0.0000 O   0  0
   -5.7660    3.0999    0.0000 C   0  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
M  END

><pIC50 value against TTDR00538>
5.96657624451305

><pIC50 value against TTDS00249>
5.64975198166584

$$$$

          11280715512D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
   -3.2306  -12.9541    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2318  -13.7815    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5169  -14.1944    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8005  -13.7810    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8034  -12.9505    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5187  -12.5414    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0854  -14.1924    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9466  -14.1934    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3716  -13.7788    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3436  -14.1902    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3402  -15.0136    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0545  -15.4249    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7693  -15.0112    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7653  -14.1819    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0505  -13.7744    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3749  -15.4250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4849  -15.4216    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4873  -16.2466    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7725  -16.6591    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7745  -17.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4907  -17.8946    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2008  -16.6527    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2057  -17.4732    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9128  -16.2359    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250  -15.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375  -15.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542  -15.8117    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7662  -15.3957    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7620  -14.5694    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0399  -14.1609    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3308  -14.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4827  -15.8045    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1951  -15.3884    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9116  -15.7973    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6240  -15.3812    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9158  -16.6223    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3406  -15.7900    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0529  -15.3739    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7695  -15.7828    0.0000 S   0  0  3  0  0  0           0  0  0
   12.4792  -16.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1799  -15.0671    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3643  -16.5014    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 10  1  0     0  0
 28 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
 11 16  1  0     0  0
 33 34  1  0     0  0
  2  8  1  0     0  0
 34 35  1  0     0  0
 13 17  1  0     0  0
 34 36  2  0     0  0
 35 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
 38 39  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
  4  5  1  0     0  0
 39 41  2  0     0  0
 19 20  1  0     0  0
 39 42  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.82390874094432

><pIC50 value against TTDS00249>
8.04575749056067

$$$$

  SciTegic01161211232D

 27 28  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.8926   -1.4991    0.0000 C   0  0
    4.9319   -2.0991    0.0000 N   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2995   -2.9981    0.0000 N   0  0
    2.6003   -3.7467    0.0000 C   0  0
    2.6056   -5.2467    0.0000 C   0  0
    3.9072   -5.9922    0.0000 C   0  0
    5.2037   -5.2377    0.0000 C   0  0
    5.1985   -3.7377    0.0000 C   0  0
    3.8969   -2.9922    0.0000 C   0  0
    6.4941   -2.9802    0.0000 N   0  0
    6.4882   -1.7802    0.0000 C   0  0
    7.5364   -3.5748    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9072   -2.7019    0.0000 C   0  0
   10.2977   -1.4947    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 11 22  2  0
 22  5  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDR00538>
6.07058107428571

><pIC50 value against TTDS00249>
6.07058107428571

$$$$

  SciTegic04151115542D

 45 50  0  0  0  0            999 V2000
    3.5461  -13.2887    0.0000 C   0  0
    3.5449  -14.1161    0.0000 C   0  0
    4.2599  -14.5291    0.0000 C   0  0
    4.2581  -12.8759    0.0000 C   0  0
    4.9735  -13.2851    0.0000 C   0  0
    4.9743  -14.1119    0.0000 C   0  0
    5.6896  -14.5230    0.0000 N   0  0
    6.4047  -14.1081    0.0000 C   0  0
    6.4000  -13.2782    0.0000 N   0  0
    5.6840  -12.8708    0.0000 C   0  0
    5.6796  -12.0458    0.0000 N   0  0
    6.3920  -11.6295    0.0000 C   0  0
    7.1041  -12.0416    0.0000 C   0  0
    7.8159  -11.6260    0.0000 C   0  0
    7.8120  -10.8000    0.0000 C   0  0
    7.0903  -10.3915    0.0000 C   0  0
    6.3814  -10.8095    0.0000 C   0  0
    8.5324  -12.0350    0.0000 Cl  0  0
    8.5238  -10.3828    0.0000 O   0  0
    9.2411  -10.7905    0.0000 C   0  0
    9.9528  -10.3733    0.0000 C   0  0
   10.6681  -10.7837    0.0000 C   0  0
   11.3794  -10.3672    0.0000 C   0  0
   11.3744   -9.5412    0.0000 C   0  0
   10.6521   -9.1336    0.0000 C   0  0
    9.9437   -9.5525    0.0000 C   0  0
   12.0964  -10.7753    0.0000 F   0  0
    2.8336  -12.8765    0.0000 C   0  0
    2.8348  -12.0503    0.0000 C   0  0
    2.1209  -11.6380    0.0000 C   0  0
    1.4055  -12.0507    0.0000 C   0  0
    1.4083  -12.8801    0.0000 C   0  0
    2.1228  -13.2887    0.0000 C   0  0
    0.6903  -11.6394    0.0000 C   0  0
   -0.0236  -12.0530    0.0000 C   0  0
   -0.7388  -11.6416    0.0000 C   0  0
   -1.4527  -12.0552    0.0000 N   0  0
   -0.7401  -10.8165    0.0000 O   0  0
   -2.1678  -11.6438    0.0000 C   0  0
   -2.1645  -10.8188    0.0000 C   0  0
   -2.8789  -10.4075    0.0000 C   0  0
   -3.5938  -10.8211    0.0000 C   0  0
   -3.5898  -11.6505    0.0000 C   0  0
   -2.8749  -12.0581    0.0000 C   0  0
   -2.8700  -12.8831    0.0000 N   0  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 12 13  2  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 28  1  0
  1 28  1  0
 15 16  1  0
 31 34  1  0
  7  8  2  0
 34 35  2  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  1  0
  5  4  2  0
 36 38  2  0
 14 18  1  0
 37 39  1  0
  8  9  1  0
 39 40  2  0
 15 19  1  0
 40 41  1  0
  4  1  1  0
 41 42  2  0
 19 20  1  0
 42 43  1  0
  9 10  2  0
 43 44  2  0
 44 39  1  0
 20 21  1  0
 44 45  1  0
M  END

><pIC50 value against TTDR00538>
7.53760200210104

><pIC50 value against TTDS00249>
7.82390874094432

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -2.1206    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    1.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    2.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    0.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    2.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -0.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.4053    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 22 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
10.0969100130081

><pIC50 value against TTDS00249>
8.24412514432751

$$$$

  CDK    9/16/09,9:58

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.1919   -0.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    0.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    1.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.7663    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -0.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    0.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1888   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0 
  5  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 19  1  0  0  0  0 
  4  6  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  2  0  0  0  0 
 20 22  2  0  0  0  0 
  1  2  2  0  0  0  0 
 21 23  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
9.6

><pIC50 value against TTDS00249>
7.13667713987954

$$$$

          11280715522D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    0.2361  -15.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2349  -15.8398    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9497  -16.2527    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9479  -14.5997    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6633  -15.0088    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6621  -15.8419    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3790  -16.2572    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1017  -15.8440    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1029  -15.0109    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3814  -14.5910    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3814  -13.7660    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0959  -13.3536    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8068  -13.7673    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5208  -13.3556    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5213  -12.5297    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8018  -12.1173    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0908  -12.5315    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4785  -14.6001    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2350  -13.7684    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.1929  -15.0128    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9074  -14.6005    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1927  -15.8378    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6218  -15.0131    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3364  -14.6008    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0508  -15.0135    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  2  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  1  2  1  0     0  0
 14 15  2  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
  4  1  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  2  0     0  0
  1 18  1  0     0  0
  6  7  2  0     0  0
 14 19  1  0     0  0
  7  8  1  0     0  0
 18 20  1  0     0  0
  8  9  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 20 22  2  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.74472749489669

><pIC50 value against TTDS00249>
5.75202673363819

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.9167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -3.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8 16  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11 19  2  0     0  0
 12 18  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 24  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23  4  1  0     0  0
 24 20  2  0     0  0
 25 17  1  0     0  0
 26 25  2  0     0  0
 27 25  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
  2  6  2  0     0  0
 10 15  2  0     0  0
 12 11  1  0     0  0
  8  7  1  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.92081875395237

><pIC50 value against TTDS00249>
6.95860731484177

$$$$

          08180812482D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.6551   -2.7116    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3744   -2.2983    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3712   -1.4671    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6532   -1.0584    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0579   -2.2987    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0565   -1.4697    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8443   -1.2114    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3332   -1.8821    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8469   -2.5536    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2406   -0.4879    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0654   -0.4695    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4618    0.2541    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2866    0.2726    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6499   -0.2334    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3627    0.1818    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0765   -0.2313    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7888    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7861    1.0091    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0650    1.4186    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3556    1.0016    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4983    1.4252    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2149    1.0165    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9273    1.4327    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6418    1.0215    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3536    1.4371    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3497    2.2629    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6282    2.6715    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9192    2.2536    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0589    2.2435    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.6769    0.9977    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4980    1.0180    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9302    0.3149    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5351   -0.4104    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7077   -0.4326    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 18 21  1  0     0  0
  7 10  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  5  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 19 29  1  0     0  0
 13 30  1  0     0  0
  4 14  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 13 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00249>
9

$$$$

          05080814042D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    9.1421   -8.9007    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1408   -9.7283    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8538  -10.1412    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8518   -8.4879    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5699   -8.8967    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5710   -9.7241    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2869  -10.1351    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0023   -9.7198    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9972   -8.8892    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2807   -8.4820    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2761   -7.6570    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8479   -7.6630    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9882   -7.2406    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7005   -7.6526    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4120   -7.2368    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4079   -6.4110    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6861   -6.0026    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9773   -6.4209    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1194   -5.9935    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1287   -7.6456    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.8367   -6.4009    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5483   -5.9835    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2626   -6.3943    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9737   -5.9776    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9683   -5.1517    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2459   -4.7444    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5379   -5.1636    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1316   -7.2538    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4190   -7.6696    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7027   -7.2605    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9901   -7.6763    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6988   -6.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4113   -6.0197    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9824   -6.0263    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9785   -5.2013    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4228   -8.4945    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  1  1  0     0  0
 15 20  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
  4 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 11 13  1  0     0  0
 12 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 30 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 15 16  2  0     0  0
 32 34  1  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 29 36  1  1     0  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 39  0     1  0            999 V2000
    9.0563  -15.1305    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7733  -14.7168    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7704  -13.8857    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0545  -13.4763    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3410  -14.7173    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3422  -13.8924    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5580  -13.6362    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0721  -14.3029    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5560  -14.9709    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0507  -12.6507    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7638  -12.2345    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4785  -12.6489    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4659  -10.9976    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7562  -11.4154    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1878  -11.4070    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1906  -12.2293    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9735  -12.4808    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4546  -11.8138    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9690  -11.1503    0.0000 N   0  0  3  0  0  0           0  0  0
   12.2214  -10.3643    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0284  -10.1899    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5778  -10.8032    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3841  -10.6294    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6372   -9.8426    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0779   -9.2296    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2736   -9.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9383  -11.2412    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3041  -12.8506    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4969  -12.6778    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1587  -11.9200    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375  -12.0051    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1647  -12.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8790  -13.2263    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4099  -13.1472    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 32 34  1  1     0  0
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
7.2839966563652

$$$$

  SciTegic03161210572D

 39 43  0  0  0  0            999 V2000
   14.8255  -17.8714    0.0000 C   0  0
   15.2353  -18.5901    0.0000 C   0  0
   16.0607  -18.5936    0.0000 C   0  0
   16.4774  -17.8791    0.0000 C   0  0
   16.0625  -17.1596    0.0000 C   0  0
   15.2384  -17.1597    0.0000 C   0  0
   16.4702  -19.3098    0.0000 Cl  0  0
   17.3024  -17.8811    0.0000 O   0  0
   17.7166  -17.1676    0.0000 C   0  0
   18.5416  -17.1696    0.0000 C   0  0
   14.0005  -17.8683    0.0000 N   0  0
   13.5853  -18.5812    0.0000 C   0  0
   12.7613  -18.5734    0.0000 C   0  0
   12.3462  -19.2855    0.0000 C   0  0
   12.7560  -20.0025    0.0000 N   0  0
   13.5853  -20.0029    0.0000 C   0  0
   13.9967  -19.2903    0.0000 N   0  0
   18.9491  -17.8848    0.0000 C   0  0
   19.7733  -17.8872    0.0000 C   0  0
   20.1884  -17.1732    0.0000 C   0  0
   19.7732  -16.4553    0.0000 C   0  0
   18.9503  -16.4565    0.0000 C   0  0
   11.5212  -19.2820    0.0000 C   0  0
   12.3537  -17.8561    0.0000 C   0  0
   11.9439  -17.1394    0.0000 C   0  0
   20.1837  -18.6029    0.0000 F   0  0
   11.5345  -16.4232    0.0000 C   0  0
   11.9527  -15.7135    0.0000 C   0  0
   11.5439  -14.9978    0.0000 C   0  0
   10.7181  -14.9939    0.0000 C   0  0
   10.3027  -15.7116    0.0000 C   0  0
   10.7138  -16.4244    0.0000 C   0  0
   10.3076  -14.2782    0.0000 C   0  0
    9.4826  -14.2758    0.0000 N   0  0
    9.0012  -13.6106    0.0000 C   0  0
    8.2159  -13.8632    0.0000 C   0  0
    8.2135  -14.6883    0.0000 C   0  0
    8.9973  -14.9454    0.0000 C   0  0
    9.4777  -15.7110    0.0000 F   0  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 13 24  1  0
 11 12  1  0
 24 25  3  0
  6  1  1  0
 19 26  1  0
 12 13  2  0
 25 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 30 33  1  0
  4  8  1  0
 33 34  1  0
 34 35  1  0
 16 17  2  0
 17 12  1  0
 10 18  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
  8  9  1  0
 31 39  1  0
M  END

><pIC50 value against TTDR00538>
6.72124639904717

><pIC50 value against TTDS00249>
7.20760831050175

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
   11.8194  -15.3541    0.0000 C   0  0
   11.8182  -16.1815    0.0000 C   0  0
   12.5331  -16.5944    0.0000 C   0  0
   13.2495  -16.1810    0.0000 C   0  0
   13.2466  -15.3505    0.0000 C   0  0
   12.5313  -14.9414    0.0000 C   0  0
   13.9611  -16.5950    0.0000 C   0  0
   13.9333  -17.4199    0.0000 N   0  0
   14.7091  -17.7007    0.0000 N   0  0
   15.2158  -17.0496    0.0000 C   0  0
   14.7532  -16.3666    0.0000 C   0  0
   16.0394  -17.0753    0.0000 C   0  0
   16.4274  -17.8046    0.0000 C   0  0
   17.2512  -17.8321    0.0000 C   0  0
   17.6879  -17.1312    0.0000 C   0  0
   17.2948  -16.4009    0.0000 C   0  0
   16.4723  -16.3770    0.0000 C   0  0
   14.9331  -18.4948    0.0000 C   0  0
   14.4264  -19.1458    0.0000 N   0  0
   14.8890  -19.8290    0.0000 C   0  0
   15.6817  -19.6001    0.0000 C   0  0
   15.7089  -18.7756    0.0000 S   0  0
   14.6082  -20.6047    0.0000 O   0  0
   11.1048  -14.9418    0.0000 Br  0  0
   18.5125  -17.1573    0.0000 Cl  0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.38510278396687

><pIC50 value against TTDS00249>
5.23136189875239

$$$$

          11280715192D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.1500   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2875   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -4.9167    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.0042   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -9.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14 17  2  0     0  0
 15  8  1  0     0  0
 16 18  2  0     0  0
 17 15  1  0     0  0
 18 19  1  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
  7 12  1  0     0  0
 13  4  1  0     0  0
 16 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.21

><pIC50 value against TTDS00249>
6.20760831050175

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
   -0.6083   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6875    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7000    1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375    0.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3167    2.6833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2542    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8333   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5250    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917    0.7625    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.1750   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8333   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4792   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9 20  2  0     0  0
 10 19  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17 15  3  0     0  0
 18  3  1  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22  8  2  0     0  0
 23 21  1  0     0  0
 24 23  2  0     0  0
 25 21  2  0     0  0
 26 10  1  0     0  0
 27  9  1  0     0  0
 28 18  1  0     0  0
 29 35  1  0     0  0
 30 32  2  0     0  0
 31 30  1  0     0  0
 32 28  1  0     0  0
 33 16  1  0     0  0
 34 31  1  0     0  0
 35 24  1  0     0  0
 36 38  2  0     0  0
 37 36  1  0     0  0
 38 32  1  0     0  0
 39 29  1  0     0  0
 40 29  1  0     0  0
 41 33  1  0     0  0
 42 41  1  0     0  0
 16 13  1  0     0  0
 22  5  1  0     0  0
  3 10  2  0     0  0
 37 31  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.44129142946683

><pIC50 value against TTDS00249>
5.87582194452532

$$$$

  SciTegic01161211243D

 40 45  0  0  0  0            999 V2000
    4.0497  -14.7402    0.0000 N   0  0
    4.7662  -14.3269    0.0000 C   0  0
    4.7633  -13.4963    0.0000 N   0  0
    4.0479  -13.0872    0.0000 C   0  0
    3.3349  -14.3273    0.0000 C   0  0
    3.3362  -13.4984    0.0000 C   0  0
    2.5482  -13.2411    0.0000 S   0  0
    2.0599  -13.9110    0.0000 C   0  0
    2.5462  -14.5822    0.0000 C   0  0
    4.0461  -12.2622    0.0000 N   0  0
    1.2349  -13.9098    0.0000 C   0  0
    0.4083  -13.9042    0.0000 C   0  0
   -0.4166  -13.8986    0.0000 C   0  0  2  0  0  0
   -0.8984  -13.2233    0.0000 C   0  0
   -1.6847  -13.4729    0.0000 C   0  0  2  0  0  0
   -1.6903  -14.2979    0.0000 C   0  0
   -0.9074  -14.5581    0.0000 N   0  0
   -2.3955  -13.0541    0.0000 O   0  0
   -2.3886  -12.2292    0.0000 C   0  0
   -3.0996  -11.8107    0.0000 N   0  0
   -1.6707  -11.8227    0.0000 O   0  0
   -3.0911  -10.9839    0.0000 C   0  0
   -3.7980  -10.5655    0.0000 C   0  0
   -4.5183  -10.9685    0.0000 O   0  0
   -4.5272  -11.7944    0.0000 C   0  0
   -3.8158  -12.2174    0.0000 C   0  0
    4.7597  -11.8481    0.0000 C   0  0
    5.4719  -12.2620    0.0000 C   0  0
    6.1850  -11.8486    0.0000 C   0  0
    6.1837  -11.0228    0.0000 C   0  0
    5.4633  -10.6120    0.0000 C   0  0
    4.7531  -11.0277    0.0000 C   0  0
    6.9002  -12.2599    0.0000 Cl  0  0
    6.8967  -10.6077    0.0000 O   0  0
    7.6126  -11.0177    0.0000 C   0  0
    8.3218   -9.7827    0.0000 C   0  0
    8.3256  -10.6027    0.0000 C   0  0
    9.1067  -10.8525    0.0000 N   0  0
    9.5856  -10.1868    0.0000 C   0  0
    9.1005   -9.5257    0.0000 S   0  0
 18 19  1  0
  9  5  1  0
 20 19  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 13 14  1  0
 28 29  1  0
  2  3  1  0
 29 30  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
  6  7  1  0
 29 33  1  0
 14 15  1  0
 30 34  1  0
 15 16  1  0
 34 35  1  0
 35 37  1  0
 36 37  2  0
 16 17  1  0
 17 13  1  0
  7  8  1  0
 15 18  1  6
  8  9  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 36  1  0
M  END

><pIC50 value against TTDR00538>
6.92081875395237

><pIC50 value against TTDS00249>
7.22184874961636

$$$$

          02060813472D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   11.0605   -1.9492    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0605   -0.6152    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5735   -1.2822    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8044    0.1706    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8421   -0.8713    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8421   -1.6931    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5594   -2.1081    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2724   -1.6931    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2724   -0.8713    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5594   -0.4562    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5594    0.3656    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2724    0.7807    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9856    0.3656    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9856    2.0175    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2724    1.6025    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6986    1.6025    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6986    0.7807    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4844    0.5246    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9673    1.1916    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4844    1.8586    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7363    2.6443    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5511    2.7727    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0733    2.1329    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8880    2.2613    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1806    3.0294    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6627    3.6692    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8479    3.5408    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4060    1.6215    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9973    0.3424    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7434    1.1259    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9404    1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3847    0.6883    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6379   -0.0979    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4468   -0.2738    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5815    0.8624    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3307    1.6450    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292    0.2539    0.0000 O   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
  5  2  2  0     0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  2  4  1  0     0  0
 32 35  1  0     0  0
  5  6  1  0     0  0
 35 36  2  0     0  0
  6  7  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.65757731917779

><pIC50 value against TTDS00249>
6.95860731484177

$$$$

  SciTegic01161211253D

 31 33  0  0  0  0            999 V2000
   14.1277  -11.6166    0.0000 C   0  0
   14.1266  -12.4440    0.0000 C   0  0
   14.8414  -12.8569    0.0000 C   0  0
   14.8396  -11.2039    0.0000 C   0  0
   15.5550  -11.6130    0.0000 C   0  0
   15.5557  -12.4398    0.0000 C   0  0
   16.2710  -12.8508    0.0000 N   0  0
   16.9861  -12.4360    0.0000 C   0  0
   16.9813  -11.6061    0.0000 N   0  0
   16.2654  -11.1988    0.0000 C   0  0
   13.4132  -11.2043    0.0000 O   0  0
   13.4118  -12.8559    0.0000 O   0  0
   12.6976  -12.4429    0.0000 C   0  0
   16.2610  -10.3739    0.0000 N   0  0
   16.9733   -9.9576    0.0000 C   0  0
   17.6853  -10.3697    0.0000 C   0  0
   18.3971   -9.9541    0.0000 C   0  0
   18.3932   -9.1282    0.0000 C   0  0
   17.6715   -8.7197    0.0000 C   0  0
   16.9627   -9.1377    0.0000 C   0  0
   12.6988  -11.6170    0.0000 C   0  0
   11.9842  -11.2046    0.0000 C   0  0
   11.2699  -11.6173    0.0000 C   0  0
   10.5553  -11.2050    0.0000 C   0  0
    9.8409  -11.6177    0.0000 C   0  0
    9.1263  -11.2053    0.0000 C   0  0
    8.4120  -11.6180    0.0000 N   0  0
    9.1261  -10.3803    0.0000 O   0  0
    7.6974  -11.2057    0.0000 O   0  0
   19.1136  -10.3632    0.0000 C   0  0
   19.8250  -10.7750    0.0000 C   0  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 11 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  1  0
  2 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 26 28  2  0
  3  6  2  0
 27 29  1  0
 10 14  1  0
 17 30  1  0
  6  7  1  0
 30 31  3  0
M  END

><pIC50 value against TTDR00538>
8.33724216831843

><pIC50 value against TTDS00249>
7.41793663708829

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    7.0651   -1.6681    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0028   -0.3322    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5488   -1.0228    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7999   -0.5508    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8371   -1.3774    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5704   -1.7568    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2671   -1.3107    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2258   -0.4810    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4921   -0.1054    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7115    0.4397    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4514    0.7186    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1446    1.1659    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8793    0.7847    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7928    2.4326    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1031    1.9839    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5318    2.0562    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5690    1.2341    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3029    0.8573    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.2252    2.5031    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9591    2.1260    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6525    2.5729    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3863    2.1901    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0793    2.6363    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0394    3.4613    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3006    3.8379    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6107    3.3896    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8129    2.2589    0.0000 F   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
  2  3  1  0     0  0
 16 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 16 19  1  0     0  0
  9  4  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
  9 11  1  0     0  0
 23 24  2  0     0  0
  4  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  1  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.60205999132796

><pIC50 value against TTDS00249>
6.36653154442041

$$$$

  CDK    9/16/09,9:49

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.1693   -6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -7.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -6.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -5.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -7.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -7.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -7.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -8.4180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -8.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -7.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -6.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -5.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529   -6.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -5.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -5.8852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -7.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -7.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075   -7.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -6.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -5.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -5.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -5.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -4.6455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -3.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -1.7517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -2.5735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -2.5853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.2839966563652

><pIC50 value against TTDS00249>
7.69897000433602

$$$$

  SciTegic01161211223D

 23 25  0  0  0  0            999 V2000
   -0.4921  -11.9372    0.0000 N   0  0
    0.3329  -11.9372    0.0000 C   0  0
    0.7475  -12.6522    0.0000 N   0  0
    0.3329  -13.3673    0.0000 C   0  0
   -0.4921  -13.3673    0.0000 C   0  0
   -0.9026  -14.0824    0.0000 C   0  0
   -1.7277  -14.0824    0.0000 C   0  0
   -2.1422  -13.3673    0.0000 C   0  0
   -1.7277  -12.6522    0.0000 C   0  0
   -0.9026  -12.6522    0.0000 C   0  0
    0.7475  -14.0824    0.0000 N   0  0
   -2.9673  -13.3673    0.0000 O   0  0
   -3.3778  -12.6522    0.0000 C   0  0
   -2.1422  -14.7974    0.0000 O   0  0
   -2.9673  -14.7974    0.0000 C   0  0
    1.5725  -14.0824    0.0000 C   0  0
    1.9830  -13.3673    0.0000 C   0  0
    2.8080  -13.3673    0.0000 C   0  0
    3.2226  -14.0824    0.0000 C   0  0
    2.8080  -14.7974    0.0000 C   0  0
    1.9830  -14.7974    0.0000 C   0  0
    4.0476  -14.0824    0.0000 F   0  0
    3.2226  -12.6522    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  4 11  1  0
 12 13  1  0
  8 12  1  0
 14 15  1  0
  7 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 19 22  1  0
 18 23  1  0
 11 16  1  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00249>
7.61978875828839

$$$$

          11280715502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -0.4389  -18.2416    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4401  -19.0690    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2747  -19.4819    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2729  -17.8289    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9883  -18.2380    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9891  -19.0648    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7044  -19.4758    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4194  -19.0610    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4146  -18.2311    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6987  -17.8238    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6944  -16.9989    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4066  -16.5826    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1223  -16.9968    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8341  -16.5812    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8301  -15.7553    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1085  -15.3468    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3996  -15.7647    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1535  -17.8293    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8679  -18.2420    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5824  -17.8296    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8677  -19.0670    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3000  -17.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5419  -15.3381    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1012  -14.5218    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.0150  -17.0051    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0162  -16.1801    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3034  -15.7650    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3025  -14.9436    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0157  -14.5282    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7315  -14.9404    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7340  -15.7680    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 15 23  1  0     0  0
 10 11  1  0     0  0
 16 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 26 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.50863830616573

><pIC50 value against TTDS00249>
7.65757731917779

$$$$

          11280715482D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.3625   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6417   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9292   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1375    0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2167   -3.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11 10  2  0     0  0
 12 15  1  0     0  0
 13 18  1  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17 19  2  0     0  0
 18 21  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 21 14  1  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24 12  1  0     0  0
 25 17  1  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 30  1  0     0  0
 30 26  2  0     0  0
  6  9  1  0     0  0
 11  5  1  0     0  0
 12 13  2  0     0  0
 25 29  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.22914798835786

><pIC50 value against TTDS00249>
7.2518119729938

$$$$

          11280715212D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    7.7292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917   -3.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1417   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7792   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5500   -2.7792    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.3792   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15 13  3  0     0  0
 16 11  3  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 18  2  0     0  0
 20 12  2  0     0  0
 21 19  1  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 16  1  0     0  0
 25 24  1  0     0  0
 26 27  2  0     0  0
 27 18  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 25  1  0     0  0
  8 14  1  0     0  0
 17  4  1  0     0  0
 21 28  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.10237290870956

><pIC50 value against TTDS00249>
6.42021640338319

$$$$

          11280715452D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    0.3042   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -0.6125    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0292   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3708    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8458   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0958    1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458    1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1833    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3583    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  8  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  9  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16  4  2  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 17  1  0     0  0
 20 12  1  0     0  0
 21 23  2  0     0  0
 22 17  2  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
  2  7  2  0     0  0
 22 21  1  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.2839966563652

><pIC50 value against TTDS00249>
6.30102999566398

$$$$

  SciTegic04151115542D

 27 30  0  0  0  0            999 V2000
   20.3399  -17.0139    0.0000 N   0  0
   21.0554  -16.6011    0.0000 C   0  0
   21.0526  -15.7717    0.0000 N   0  0
   20.3381  -15.3630    0.0000 C   0  0
   19.6261  -16.6016    0.0000 N   0  0
   19.6227  -15.7738    0.0000 C   0  0
   18.8350  -15.5209    0.0000 C   0  0
   18.3504  -16.1928    0.0000 C   0  0
   18.8398  -16.8605    0.0000 C   0  0
   20.3374  -14.5391    0.0000 N   0  0
   21.0507  -14.1265    0.0000 C   0  0
   18.4317  -14.8024    0.0000 C   0  0
   17.6063  -14.7975    0.0000 N   0  0
   17.1991  -14.0782    0.0000 C   0  0
   16.3773  -14.0712    0.0000 C   0  0
   15.9563  -14.7817    0.0000 C   0  0
   16.3635  -15.5008    0.0000 C   0  0
   17.1915  -15.5096    0.0000 C   0  0
   15.1325  -14.7735    0.0000 N   0  0
   21.7618  -14.5383    0.0000 C   0  0
   22.4746  -14.1264    0.0000 C   0  0
   22.4743  -13.3016    0.0000 C   0  0
   21.7554  -12.8904    0.0000 C   0  0
   21.0456  -13.3046    0.0000 C   0  0
   21.7518  -12.0665    0.0000 Cl  0  0
   23.1861  -12.8886    0.0000 O   0  0
   23.1843  -12.0647    0.0000 C   0  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 11 20  2  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 11  1  0
  1  2  2  0
 23 25  1  0
  7 12  1  0
  5  1  1  0
 26 27  1  0
 22 26  1  0
M  END

><pIC50 value against TTDR00538>
6.67778070526608

><pIC50 value against TTDS00249>
7.15490195998574

$$$$

          11280715502D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    5.0486   -9.4791    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0474  -10.3065    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7623  -10.7193    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7605   -9.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4758   -9.4755    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4766  -10.3023    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1919  -10.7133    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9069  -10.2985    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9022   -9.4685    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1863   -9.0613    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1819   -8.2363    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8942   -7.8200    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6098   -8.2342    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3216   -7.8186    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3177   -6.9928    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5960   -6.5842    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8872   -7.0022    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3340   -9.0668    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6197   -9.4794    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9051   -9.0671    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6199  -10.3044    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -8.6541    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5887   -5.7593    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.0294   -6.5755    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4725   -8.2426    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4714   -7.4176    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7563   -7.0061    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7552   -6.1811    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0402   -5.7696    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0390   -4.9446    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1853   -7.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9003   -7.4157    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6142   -7.0022    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -7.4137    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  2  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 26 31  1  0     0  0
  6  7  1  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 32 33  1  0     0  0
  1  2  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.95860731484177

><pIC50 value against TTDS00249>
7.49485002168009

$$$$

  SciTegic01161211233D

 41 47  0  0  0  0            999 V2000
    4.8997  -19.3860    0.0000 N   0  0
    5.6162  -18.9727    0.0000 C   0  0
    5.6133  -18.1422    0.0000 N   0  0
    4.8979  -17.7330    0.0000 C   0  0
    4.1849  -18.9732    0.0000 C   0  0
    4.1862  -18.1443    0.0000 C   0  0
    3.3982  -17.8869    0.0000 S   0  0
    2.9099  -18.5568    0.0000 C   0  0
    3.3962  -19.2281    0.0000 C   0  0
    4.8961  -16.9080    0.0000 N   0  0
    2.0849  -18.5556    0.0000 C   0  0
    1.2583  -18.5500    0.0000 C   0  0
    0.4334  -18.5444    0.0000 C   0  0  2  0  0  0
   -0.0484  -17.8691    0.0000 C   0  0
   -0.8347  -18.1187    0.0000 C   0  0  2  0  0  0
   -0.8403  -18.9438    0.0000 C   0  0
   -0.0574  -19.2039    0.0000 N   0  0
   -1.5455  -17.7000    0.0000 O   0  0
   -1.5386  -16.8750    0.0000 C   0  0
   -2.2496  -16.4565    0.0000 N   0  0
   -0.8207  -16.4685    0.0000 O   0  0
   -2.2411  -15.6297    0.0000 C   0  0
   -2.9480  -15.2114    0.0000 C   0  0
   -3.6683  -15.6143    0.0000 O   0  0
   -3.6772  -16.4403    0.0000 C   0  0
   -2.9658  -16.8632    0.0000 C   0  0
    5.6097  -16.4940    0.0000 C   0  0
    6.3219  -16.9079    0.0000 C   0  0
    6.3133  -15.2578    0.0000 C   0  0
    5.6031  -15.6736    0.0000 C   0  0
    7.0337  -15.6686    0.0000 C   0  0
    7.0381  -16.4926    0.0000 C   0  0
    7.8231  -16.7430    0.0000 C   0  0
    8.3039  -16.0738    0.0000 C   0  0
    7.8156  -15.4105    0.0000 N   0  0
    8.0662  -14.6245    0.0000 C   0  0
    8.8723  -14.4486    0.0000 C   0  0
    9.4891  -14.9939    0.0000 N   0  0
   10.2014  -14.5775    0.0000 C   0  0
   10.0254  -13.7714    0.0000 S   0  0
    9.2045  -13.6898    0.0000 C   0  0
  9  5  1  0
 20 19  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 28 32  1  0
 13 14  1  0
 31 29  1  0
  2  3  1  0
 29 30  2  0
 30 27  1  0
 31 32  2  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  1  0
 37 38  1  0
  7  8  1  0
 15 18  1  6
  8  9  2  0
 18 19  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 37  2  0
M  END

><pIC50 value against TTDR00538>
6.16749108729376

><pIC50 value against TTDS00249>
6.74472749489669

$$$$

  SciTegic06011109532D

 26 28  0  0  0  0            999 V2000
   15.5339  -20.3711    0.0000 C   0  0
   15.5347  -21.1985    0.0000 C   0  0
   16.2510  -21.6078    0.0000 N   0  0
   16.9672  -21.1948    0.0000 C   0  0
   16.9625  -20.3642    0.0000 N   0  0
   16.2455  -19.9546    0.0000 C   0  0
   16.2411  -19.1291    0.0000 N   0  0
   16.9545  -18.7145    0.0000 C   0  0
   17.6676  -19.1249    0.0000 C   0  0
   18.3805  -18.7111    0.0000 C   0  0
   18.3766  -17.8846    0.0000 C   0  0
   17.6539  -17.4737    0.0000 C   0  0
   16.9440  -17.8940    0.0000 C   0  0
   19.0980  -19.1183    0.0000 Cl  0  0
   19.0894  -17.4650    0.0000 O   0  0
   19.8076  -17.8752    0.0000 C   0  0
   20.5164  -17.4556    0.0000 C   0  0
   21.2326  -17.8683    0.0000 C   0  0
   21.9449  -17.4494    0.0000 C   0  0
   21.9400  -16.6229    0.0000 C   0  0
   21.2167  -16.2171    0.0000 C   0  0
   20.5073  -16.6342    0.0000 C   0  0
   22.6630  -17.8599    0.0000 F   0  0
   14.8245  -21.6113    0.0000 C   0  0
   14.1119  -21.2025    0.0000 C   0  0
   14.8211  -19.9629    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
 10 14  1  0
  6  7  1  0
 11 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
  1 26  1  0
M  END

><pIC50 value against TTDR00538>
6.19382002601611

><pIC50 value against TTDS00249>
5.53760200210104

$$$$

          08180812482D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   14.3546  -10.8288    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0740  -10.4153    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0708   -9.5842    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3526   -9.1755    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6417  -10.4158    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6430   -9.5866    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8552   -9.3285    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3663   -9.9991    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8526  -10.6707    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4587   -8.6049    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6340   -8.5864    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2376   -7.8630    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4129   -7.8445    0.0000 N   0  0  3  0  0  0           0  0  0
   14.3494   -8.3505    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0623   -7.9351    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7760   -8.3484    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4884   -7.9338    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4856   -7.1079    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7645   -6.6984    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0551   -7.1153    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1979   -6.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9146   -7.1004    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6268   -6.6843    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3414   -7.0954    0.0000 N   0  0  0  0  0  0           0  0  0
   20.0533   -6.6799    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0494   -5.8540    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3277   -5.4455    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6189   -5.8633    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7585   -5.8734    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.0185   -7.1216    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1974   -7.1012    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7652   -7.8043    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1603   -8.5297    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9876   -8.5518    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9404   -7.7827    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5467   -7.0577    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5093   -8.4861    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 18 21  1  0     0  0
  7 10  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  5  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 19 29  1  0     0  0
 13 30  1  0     0  0
  4 14  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 13 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 32 35  1  0     0  0
 16 17  1  0     0  0
 35 36  2  0     0  0
  7  8  2  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00249>
9

$$$$

  CDK    6/4/10,11:42

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.3569  -14.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3557  -15.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0706  -15.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7870  -15.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7841  -14.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0688  -14.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0663  -13.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2131  -14.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9260  -14.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2162  -15.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9322  -15.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9337  -16.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6488  -17.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3627  -16.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3570  -15.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6412  -15.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6420  -14.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9229  -13.3049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.3549  -14.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0669  -14.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7793  -14.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7767  -13.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0556  -12.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3462  -13.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0793  -17.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6423  -14.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0704  -16.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.23433144524099

><pIC50 value against TTDS00249>
5.02365002099673

$$$$

  SciTegic01161211253D

 33 35  0  0  0  0            999 V2000
    1.8652  -21.9666    0.0000 C   0  0
    1.8641  -22.7940    0.0000 C   0  0
    2.5789  -23.2069    0.0000 C   0  0
    2.5771  -21.5539    0.0000 C   0  0
    3.2925  -21.9630    0.0000 C   0  0
    3.2932  -22.7898    0.0000 C   0  0
    4.0085  -23.2008    0.0000 N   0  0
    4.7236  -22.7860    0.0000 C   0  0
    4.7188  -21.9561    0.0000 N   0  0
    4.0029  -21.5488    0.0000 C   0  0
    1.1507  -21.5543    0.0000 O   0  0
    1.1493  -23.2059    0.0000 O   0  0
    0.4351  -22.7929    0.0000 C   0  0
    3.9985  -20.7239    0.0000 N   0  0
    4.7108  -20.3076    0.0000 C   0  0
    5.4228  -20.7197    0.0000 C   0  0
    6.1346  -20.3041    0.0000 C   0  0
    6.1307  -19.4782    0.0000 C   0  0
    5.4090  -19.0697    0.0000 C   0  0
    4.7002  -19.4877    0.0000 C   0  0
    0.4363  -21.9670    0.0000 C   0  0
   -0.2783  -21.5546    0.0000 C   0  0
   -0.9926  -21.9673    0.0000 C   0  0
   -1.7072  -21.5550    0.0000 C   0  0
   -2.4216  -21.9677    0.0000 C   0  0
   -3.1362  -21.5553    0.0000 C   0  0
   -3.8505  -21.9680    0.0000 C   0  0
   -4.5651  -21.5557    0.0000 N   0  0
   -3.8503  -22.7930    0.0000 O   0  0
   -5.2795  -21.9683    0.0000 O   0  0
    6.8511  -20.7131    0.0000 C   0  0
    7.5625  -21.1250    0.0000 C   0  0
    6.8424  -19.0610    0.0000 F   0  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 11 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  1  0
  2 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 27 29  2  0
 10 14  1  0
 28 30  1  0
  6  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  3  0
  1  2  2  0
 18 33  1  0
M  END

><pIC50 value against TTDR00538>
7.54060751224077

><pIC50 value against TTDS00249>
7.11633856484638

$$$$

          11280715042D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
   10.4667   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2542   -7.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0000   -7.9167    0.0000 C   0  0  3  0  0  0           0  0  0
   11.2375   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1875   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -4.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9375   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1750   -7.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9250   -7.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0250   -3.4667    0.0000 N   0  3  0  0  0  0           0  0  0
   11.8750   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9750   -6.3917    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6125   -5.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4042   -8.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7375   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -8.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6625   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -2.6417    0.0000 O   0  5  0  0  0  0           0  0  0
    0.7375   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7125   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8875   -6.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -5.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8750   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -9.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7500   -9.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0292   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875   -9.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1125   -9.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -9.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -9.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  7  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15  3  1  0     0  0
 16 20  2  0     0  0
 17  9  1  0     0  0
 18 13  2  0     0  0
 19 11  1  0     0  0
 20 30  1  0     0  0
 21 38  1  0     0  0
 22 26  1  0     0  0
 23 11  2  0     0  0
 24 10  1  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 27 21  2  0     0  0
 28 22  2  0     0  0
 29 12  1  0     0  0
 30 32  2  0     0  0
 31 25  1  0     0  0
 32 35  1  0     0  0
 33 34  2  0     0  0
 34 31  1  0     0  0
 35 31  2  0     0  0
 36 15  1  0     0  0
 37 17  1  0     0  0
 38 40  1  0     0  0
 39 22  1  0     0  0
 40 39  1  0     0  0
 41 36  1  0     0  0
 42 36  1  0     0  0
 43 37  1  0     0  0
 44 37  1  0     0  0
  6  5  1  0     0  0
  9 10  1  0     0  0
 12 14  2  0     0  0
 30 33  1  0     0  0
M  CHG  2  11   1  19  -1
M  END

><pIC50 value against TTDR00538>
5.69897000433602

><pIC50 value against TTDS00249>
5.69897000433602

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 39  0     1  0            999 V2000
   -1.1136  -14.2381    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3966  -13.8245    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3995  -12.9933    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1154  -12.5839    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8289  -13.8249    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8277  -13.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6119  -12.7439    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0979  -13.4106    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6139  -14.0786    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1192  -11.7583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4061  -11.3422    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3085  -11.7566    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2959  -10.1054    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4137  -10.5231    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0178  -10.5147    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0206  -11.3370    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8035  -11.5885    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2847  -10.9216    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7990  -10.2580    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0515   -9.4719    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8585   -9.2975    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4079   -9.9109    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2142   -9.7370    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4673   -8.9502    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9080   -8.3372    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1037   -8.5143    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7684  -10.3490    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.8658  -11.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6731  -11.7854    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0112  -11.0278    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8324  -11.1128    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0053  -11.9201    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.2909  -12.3339    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7600  -12.2549    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 32 34  1  6     0  0
M  END

><pIC50 value against TTDR00538>
7.22184874961636

><pIC50 value against TTDS00249>
7.15490195998574

$$$$

          11280715512D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -4.1806    1.8959    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1818    1.0685    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4669    0.6556    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7505    1.0690    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7534    1.8995    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4687    2.3086    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0354    0.6576    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8966    0.6566    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3216    1.0712    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6064    0.6598    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6098   -0.1636    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1045   -0.5749    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8193   -0.1612    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8153    0.6681    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1005    1.0756    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3249   -0.5750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5349   -0.5716    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5373   -1.3966    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8225   -1.8091    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8245   -2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5407   -3.0446    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2508   -1.8027    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2557   -2.6232    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9628   -1.3859    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.9617    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8162   -0.5457    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8120    0.2806    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0899    0.6891    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3808    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5327   -0.9545    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2451   -0.5384    0.0000 O   0  0  0  0  0  0           0  0  0
 11 16  1  0     0  0
  2  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 10  1  0     0  0
 28 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00249>
7.88605664769316

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.2499  -12.4243    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9669  -12.0107    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9640  -11.1795    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2481  -10.7701    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4654  -12.0111    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4642  -11.1862    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2484  -10.9301    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7344  -11.5968    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2504  -12.2648    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2443   -9.9445    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9574   -9.5284    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6720   -9.9428    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6594   -8.2916    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9498   -8.7093    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3813   -8.7009    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3841   -9.5232    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5023  -10.1445    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3096   -9.9716    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5609   -9.1862    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3643   -9.0121    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9211   -9.6222    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.6687  -10.4093    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8596  -10.5863    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7277   -9.4463    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1017   -9.9316    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0940   -8.2841    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0894   -7.4585    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8020   -7.0416    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5165   -7.4511    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2287   -7.0350    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2245   -6.2085    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5022   -5.7999    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7930   -6.2184    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 21 24  1  0     0  0
  1  2  2  0     0  0
 16 25  1  0     0  0
 11 12  2  0     0  0
 15 26  1  0     0  0
 12 16  1  0     0  0
 26 27  1  0     0  0
  5  1  1  0     0  0
 27 28  1  0     0  0
 15 13  1  0     0  0
 28 29  2  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  2  0     0  0
 14 11  1  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDS00249>
7.44369749923271

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.2312   -1.5332    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2300   -2.3605    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9449   -2.7732    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6612   -2.3600    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6583   -1.5296    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9431   -1.1204    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3762   -2.7713    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5153   -2.7723    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0900   -2.3577    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8051   -2.7690    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8017   -3.5925    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5159   -4.0037    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2307   -3.5901    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2267   -2.7608    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5119   -2.3533    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0867   -4.0038    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.9462   -4.0004    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9486   -4.8254    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2339   -5.2378    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2359   -6.0619    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9520   -6.4731    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6620   -5.2314    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6669   -6.0518    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3740   -4.8146    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0861   -4.3954    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7986   -3.9788    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5152   -4.3904    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2271   -3.9745    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2229   -3.1483    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5009   -2.7398    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7919   -3.1581    0.0000 N   0  0  0  0  0  0           0  0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
 11 16  1  0     0  0
  2  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.76955107862173

><pIC50 value against TTDS00249>
7.25963731050576

$$$$

          11280714592D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    2.7542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -2.1875    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.9792    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  9  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 17  2  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10 11  1  0     0  0
 11 15  2  0     0  0
 12  2  2  0     0  0
 13 14  2  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 20  1  0     0  0
 17 12  1  0     0  0
 18  8  1  0     0  0
 19  8  2  0     0  0
 20 23  2  0     0  0
 21 18  2  0     0  0
 22 10  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 12 13  1  0     0  0
  4  7  1  0     0  0
 10 16  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9.14266750356873

><pIC50 value against TTDS00249>
8.95860731484177

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -0.5250   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    1.8833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1625    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5458   -0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2208   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5708   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292    0.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8042    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9208   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5500   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9208   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5917   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  8  1  0     0  0
 10 18  1  0     0  0
 11  3  2  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16 14  3  0     0  0
 17 13  1  0     0  0
 18 21  2  0     0  0
 19  7  2  0     0  0
 20 27  2  0     0  0
 21 12  1  0     0  0
 22  9  1  0     0  0
 23 17  1  0     0  0
 24 23  2  0     0  0
 25 17  2  0     0  0
 26 10  1  0     0  0
 27 21  1  0     0  0
 28 31  1  0     0  0
 29 15  1  0     0  0
 30 22  1  0     0  0
 31 24  1  0     0  0
 32  9  1  0     0  0
 33 28  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 36 30  2  0     0  0
 37 30  1  0     0  0
 38 35  1  0     0  0
 39 36  1  0     0  0
 40 37  2  0     0  0
 41 40  1  0     0  0
 15 11  1  0     0  0
 19  4  1  0     0  0
  8 10  2  0     0  0
 41 39  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.60205999132796

><pIC50 value against TTDS00249>
5.67778070526608

$$$$

          11280715132D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -2.3583   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7542    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3208   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    0.2250    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.8750    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8250   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 19  2  0     0  0
 11 15  1  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14  1  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  4  2  0     0  0
 18 16  2  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 15  2  0     0  0
 22 20  1  0     0  0
 23 14  1  0     0  0
 24 23  1  0     0  0
 25  9  1  0     0  0
 26 27  2  0     0  0
 27 16  1  0     0  0
 28 26  1  0     0  0
 24  9  1  0     0  0
 10  3  1  0     0  0
  5 13  1  0     0  0
 28 20  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.93930215964639

><pIC50 value against TTDS00249>
5.29739715865957

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -0.5333   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5583   -0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4875   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5833   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4625    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9333   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4542    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2000    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2583   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5917   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9333   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8 21  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14 12  3  0     0  0
 15 16  3  0     0  0
 16  8  1  0     0  0
 17 11  1  0     0  0
 18 26  1  0     0  0
 19  7  2  0     0  0
 20 10  1  0     0  0
 21 20  2  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 22  2  0     0  0
 25 17  2  0     0  0
 26 27  2  0     0  0
 27 20  1  0     0  0
 28 32  1  0     0  0
 29 23  1  0     0  0
 30 13  1  0     0  0
 31 29  1  0     0  0
 32 24  1  0     0  0
 33 28  1  0     0  0
 34 28  1  0     0  0
 35 30  1  0     0  0
 36 31  2  0     0  0
 37 31  1  0     0  0
 38 35  1  0     0  0
 39 36  1  0     0  0
 40 37  2  0     0  0
 41 40  1  0     0  0
 13  9  1  0     0  0
 19  4  1  0     0  0
 18  8  2  0     0  0
 41 39  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.11463877996849

><pIC50 value against TTDS00249>
5.94538694544311

$$$$

          08180812472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    5.5121  -17.4898    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5108  -18.3173    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2238  -18.7303    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9431  -18.3169    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9399  -17.4857    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2219  -17.0770    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6524  -17.0697    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2179  -16.2520    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9305  -15.8362    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9266  -15.0112    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6392  -14.5954    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7973  -17.0779    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0832  -17.4910    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3695  -17.0771    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3760  -18.7271    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0867  -18.3123    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6561  -18.3153    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6517  -17.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8670  -17.2413    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3863  -17.9103    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8742  -18.5739    0.0000 N   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
  1 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
 14 18  1  0     0  0
  5  7  1  0     0  0
 17 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 18  2  0     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.51427857351842

><pIC50 value against TTDS00249>
5.38478666519864

$$$$

          11280715422D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
    3.0542    2.3958    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8125    1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6833   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    0.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7458   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167    2.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292    1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8125   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1792   -1.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7458   -2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8792   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  5  2  0     0  0
 11  9  1  0     0  0
 12 25  2  0     0  0
 13  6  2  0     0  0
 14  7  2  0     0  0
 15 26  1  0     0  0
 16 11  1  0     0  0
 17  8  1  0     0  0
 18 11  2  0     0  0
 19 17  3  0     0  0
 20  1  2  0     0  0
 21  1  2  0     0  0
 22  1  1  0     0  0
 23 16  1  0     0  0
 24  5  1  0     0  0
 25  8  1  0     0  0
 26 31  1  0     0  0
 27 10  1  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
 30 23  2  0     0  0
 31 24  2  0     0  0
 32 34  1  0     0  0
 33 18  1  0     0  0
 34 29  1  0     0  0
 35 22  2  0     0  0
 36 22  1  0     0  0
 37 32  1  0     0  0
 38 32  1  0     0  0
 39 33  1  0     0  0
 40 39  1  0     0  0
 41 35  1  0     0  0
 42 36  2  0     0  0
 43 42  1  0     0  0
 13 10  1  0     0  0
 43 41  2  0     0  0
 27 26  2  0     0  0
 12  7  1  0     0  0
 18 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.08618614761628

><pIC50 value against TTDS00249>
7.60205999132796

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.2764   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    0.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    2.8338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    3.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -2.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    3.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.69897000433602

><pIC50 value against TTDS00249>
8.30102999566398

$$$$

  SciTegic01161211242D

 39 44  0  0  0  0            999 V2000
   11.5035  -12.0702    0.0000 N   0  0
   12.1949  -11.6278    0.0000 C   0  0
   12.1548  -10.8038    0.0000 N   0  0
   11.4235  -10.4222    0.0000 C   0  0
   10.7725  -11.6969    0.0000 C   0  0
   10.7323  -10.8683    0.0000 C   0  0
    9.9318  -10.6504    0.0000 C   0  0
    9.4772  -11.3445    0.0000 C   0  0
    9.9969  -11.9911    0.0000 N   0  0
   11.3854   -9.5980    0.0000 N   0  0
   12.0801   -9.1530    0.0000 C   0  0
   12.8109   -9.5346    0.0000 C   0  0
   12.7297   -7.8865    0.0000 C   0  0
   12.0385   -8.3331    0.0000 C   0  0
   13.4675   -8.2653    0.0000 C   0  0
   13.5048   -9.0885    0.0000 C   0  0
   14.2992   -9.3074    0.0000 C   0  0
   14.7530   -8.6195    0.0000 N   0  0
   14.2389   -7.9755    0.0000 N   0  0
   14.4580   -7.1801    0.0000 C   0  0
   15.2564   -6.9722    0.0000 C   0  0
   15.8360   -7.5632    0.0000 C   0  0
   16.6337   -7.3559    0.0000 C   0  0
   16.8535   -6.5598    0.0000 C   0  0
   16.2694   -5.9711    0.0000 C   0  0
   15.4739   -6.1815    0.0000 C   0  0
    8.6532  -11.3845    0.0000 N   0  0
    8.2758  -12.1181    0.0000 C   0  0
    7.4518  -12.1581    0.0000 O   0  0
    8.7225  -12.8117    0.0000 O   0  0
    9.6392   -9.8791    0.0000 C   0  0
   10.1609   -9.2400    0.0000 C   0  0
    7.0744  -12.8917    0.0000 C   0  0
    6.2504  -12.9317    0.0000 C   0  0
    5.8068  -12.2384    0.0000 N   0  0
    4.9863  -12.2762    0.0000 C   0  0
    4.6050  -13.0082    0.0000 C   0  0
    5.0505  -13.7037    0.0000 C   0  0
    5.8773  -13.6672    0.0000 C   0  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  3  4  2  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
 12 16  1  0
  8 27  1  0
  6  4  1  0
 27 28  1  0
 15 13  1  0
 28 29  1  0
  5  1  1  0
 28 30  2  0
 13 14  2  0
  7 31  1  0
 14 11  1  0
 31 32  1  0
 15 16  2  0
 29 33  1  0
  1  2  2  0
 33 34  1  0
 34 35  1  0
  2  3  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDR00538>
7.34678748622466

><pIC50 value against TTDS00249>
7.52287874528034

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.6792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1625   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1792   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8917   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1792   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8917   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    0.4458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6125   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8042   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  2  2  0     0  0
  9 10  1  0     0  0
 10  1  2  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18 28  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21 22  2  0     0  0
 22 24  1  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25  6  2  0     0  0
 26 12  2  0     0  0
 27 30  2  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 32  1  0     0  0
 31 21  1  0     0  0
 32 24  2  0     0  0
 33 27  1  0     0  0
 34 14  1  0     0  0
 35 28  1  0     0  0
 36 29  1  0     0  0
  5  3  1  0     0  0
 13  4  2  0     0  0
 23 15  1  0     0  0
 27 21  1  0     0  0
 18 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.22914798835786

><pIC50 value against TTDS00249>
6.30102999566398

$$$$

          11280714512D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    1.3542   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3500    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4958   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7625    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.4083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0542    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    2.0625    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 11  1  0     0  0
  7 13  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 12  2  0     0  0
 11 15  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18 22  2  0     0  0
 19  8  2  0     0  0
 20 16  2  0     0  0
 21  5  1  0     0  0
 22 13  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
  8 10  1  0     0  0
 23 19  1  0     0  0
  5 14  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9.1249387366083

><pIC50 value against TTDS00249>
8.36653154442041

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    4.5750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -6.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1417   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1417   -7.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0042   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -5.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4 10  2  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  5  3  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14 16  1  0     0  0
 15  7  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18 19  1  0     0  0
 19 14  1  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  4  6  1  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.19382002601611

><pIC50 value against TTDS00249>
5.99139982823808

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -0.4833   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8542    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5375   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375    1.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5250    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792    0.4708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5042    2.7958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5125    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8833   -0.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5208   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2083   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5542   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8833   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9 20  2  0     0  0
 10 19  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17 15  3  0     0  0
 18  3  1  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22  8  2  0     0  0
 23 21  1  0     0  0
 24 23  2  0     0  0
 25 21  2  0     0  0
 26 10  1  0     0  0
 27  9  1  0     0  0
 28 18  1  0     0  0
 29 32  1  0     0  0
 30 16  1  0     0  0
 31 28  1  0     0  0
 32 24  1  0     0  0
 33 29  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 36 31  2  0     0  0
 37 31  1  0     0  0
 38 35  1  0     0  0
 39 36  1  0     0  0
 40 37  2  0     0  0
 41 40  1  0     0  0
 16 13  1  0     0  0
 22  5  1  0     0  0
  3 10  2  0     0  0
 41 39  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.78781239559604

><pIC50 value against TTDS00249>
6.39147396642281

$$$$

  CDK    6/4/10,11:42

 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.2889   -3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -4.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   -4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -3.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771   -2.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795   -1.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -3.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -2.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -4.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -5.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -5.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -3.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -3.1731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -2.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -1.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -5.6419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -2.7751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -5.2527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.38195190328791

><pIC50 value against TTDS00249>
5.01592296609717

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -0.9138  -17.1106    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9138  -15.7766    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4008  -16.4436    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1699  -14.9909    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1322  -16.0327    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1322  -16.8545    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5850  -17.2696    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2981  -16.8545    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2981  -16.0327    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5850  -15.6176    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5850  -14.7959    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2981  -14.3809    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0111  -14.7959    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0111  -13.1440    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2981  -13.5591    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7242  -13.5591    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7242  -14.3809    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5100  -14.6370    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9929  -13.9700    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5100  -13.3030    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7620  -12.5172    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5767  -12.3889    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0988  -13.0286    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9135  -12.9002    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2062  -12.1321    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6882  -11.4923    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8735  -11.6207    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4315  -13.5400    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.9770  -14.8192    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4820  -15.4732    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3088  -15.4871    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1755  -14.0210    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8357  -14.8539    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9261  -13.6751    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6632  -14.0482    0.0000 N   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
 30 31  1  0     0  0
  5  2  2  0     0  0
 29 32  1  0     0  0
  2  3  1  0     0  0
 31 33  1  0     0  0
  3  1  2  0     0  0
 32 34  1  0     0  0
  2  4  1  0     0  0
 33 35  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.48148606012211

><pIC50 value against TTDS00249>
7.56863623584101

$$$$

          02060813472D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   12.4302  -22.8057    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4302  -21.4717    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9432  -22.1387    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1741  -20.6858    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2118  -21.7278    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2118  -22.5496    0.0000 N   0  0  3  0  0  0           0  0  0
   13.9291  -22.9646    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6421  -22.5496    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6421  -21.7278    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9291  -21.3127    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9291  -20.4909    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6421  -20.0758    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3552  -20.4909    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3552  -18.8390    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6421  -19.2540    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0683  -19.2540    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0683  -20.0758    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8541  -20.3319    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3369  -19.6649    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8541  -18.9979    0.0000 N   0  0  3  0  0  0           0  0  0
   17.1060  -18.2121    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9208  -18.0837    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4429  -18.7235    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2577  -18.5951    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5503  -17.8270    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0323  -17.1872    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2176  -17.3156    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7757  -19.2350    0.0000 F   0  0  0  0  0  0           0  0  0
   11.3670  -20.5141    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1131  -19.7305    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3100  -19.5576    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7544  -20.1681    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0076  -20.9544    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8165  -21.1303    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
  5  2  2  0     0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.04575749056067

><pIC50 value against TTDS00249>
7.09151498112135

$$$$

  CDK    9/16/09,9:58

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.6789  -20.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953  -19.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925  -18.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771  -18.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641  -19.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664  -18.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537  -18.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532  -20.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736  -17.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863  -17.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056  -17.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178  -17.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147  -16.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934  -15.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842  -16.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338  -17.6087    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574  -19.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620  -18.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764  -18.4380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909  -18.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910  -19.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054  -18.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250  -18.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406  -17.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539  -18.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695  -17.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517  -18.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  7 18  1  0  0  0  0 
 12 16  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17  8  1  0  0  0  0 
  8  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  2  0  0  0  0 
 19 20  1  0  0  0  0 
  4  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  6  1  0  0  0  0 
 20 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 22 23  3  0  0  0  0 
  1  2  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 11  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.22184874961636

><pIC50 value against TTDS00249>
7.85387196432176

$$$$

  SciTegic02291217272D

 36 39  0  0  0  0            999 V2000
   -2.5516  -17.3889    0.0000 N   0  0
   -2.5528  -18.2163    0.0000 C   0  0
   -1.8380  -18.6292    0.0000 N   0  0
   -1.1214  -18.2159    0.0000 C   0  0
   -1.1243  -17.3852    0.0000 C   0  0
   -1.8398  -16.9761    0.0000 C   0  0
   -1.8422  -16.1510    0.0000 N   0  0
   -0.4062  -18.6272    0.0000 O   0  0
    0.3076  -18.2136    0.0000 C   0  0
    1.0195  -18.6254    0.0000 C   0  0
    1.7328  -18.2125    0.0000 C   0  0
    1.7320  -17.3865    0.0000 C   0  0
    1.0118  -16.9753    0.0000 C   0  0
    0.3013  -17.3906    0.0000 C   0  0
   -2.5579  -15.7406    0.0000 C   0  0
   -2.5570  -14.9163    0.0000 C   0  0
   -3.2720  -14.5060    0.0000 C   0  0
   -3.9862  -14.9207    0.0000 C   0  0
   -3.9811  -15.7500    0.0000 C   0  0
   -3.2657  -16.1566    0.0000 C   0  0
   -4.6930  -16.1672    0.0000 Cl  0  0
   -4.7026  -14.5113    0.0000 O   0  0
   -4.7061  -13.6862    0.0000 C   0  0
   -3.9933  -13.2706    0.0000 C   0  0
   -3.2757  -13.6824    0.0000 C   0  0
   -2.5634  -13.2675    0.0000 C   0  0
   -2.5665  -12.4416    0.0000 C   0  0
   -3.2879  -12.0323    0.0000 C   0  0
   -3.9971  -12.4496    0.0000 C   0  0
   -1.8474  -13.6773    0.0000 F   0  0
    1.0076  -16.1502    0.0000 N   0  0
    1.7200  -15.7341    0.0000 C   0  0
    1.7158  -14.9090    0.0000 O   0  0
    2.4366  -16.1429    0.0000 C   0  0
    3.1491  -15.7268    0.0000 C   0  0
    3.8584  -15.3118    0.0000 N   0  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 15 16  2  0
 32 34  1  0
  4  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  3  0
M  END

><pIC50 value against TTDR00538>
7.31875876262441

><pIC50 value against TTDS00249>
7.42021640338319

$$$$

  SciTegic12111210002D

 29 31  0  0  0  0            999 V2000
    0.1167    0.0708    0.0000 C   0  0
    0.8292    0.4833    0.0000 C   0  0
    0.1167   -0.7542    0.0000 C   0  0
   -0.5958    0.4833    0.0000 C   0  0
    1.5417    0.0625    0.0000 N   0  0
   -0.5958   -1.1667    0.0000 C   0  0
    0.8375    1.3000    0.0000 N   0  0
   -1.3000    0.0708    0.0000 C   0  0
   -1.3000   -0.7542    0.0000 C   0  0
    3.6917    1.2958    0.0000 C   0  0
    0.8250   -1.1750    0.0000 N   0  0
    4.4042    0.8833    0.0000 C   0  0
    1.5417   -0.7625    0.0000 C   0  0
    1.5542    1.7125    0.0000 C   0  0
    2.9792    1.7083    0.0000 C   0  0
    2.2542    1.3000    0.0000 C   0  0
   -2.0208    0.4833    0.0000 O   0  0
   -2.0208   -1.1750    0.0000 O   0  0
    2.2542    2.9458    0.0000 C   0  0
   -2.7250   -3.2375    0.0000 O   0  0
   -4.1625    0.0708    0.0000 O   0  0
    1.5500    2.5375    0.0000 C   0  0
    2.9792    2.5333    0.0000 C   0  0
   -2.0208   -2.0000    0.0000 C   0  0
   -2.7375    0.0708    0.0000 C   0  0
   -2.7333   -2.4125    0.0000 C   0  0
   -3.4500    0.4833    0.0000 C   0  0
   -4.1625   -0.7542    0.0000 C   0  0
   -2.0125   -3.6417    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  2  2  0
  6  3  1  0
  7  2  1  0
  8  4  2  0
  9  8  1  0
 10 15  1  0
 11  3  1  0
 12 10  3  0
 13 11  2  0
 14  7  1  0
 15 16  1  0
 16 14  2  0
 17  8  1  0
 18  9  1  0
 19 22  2  0
 20 26  1  0
 21 27  1  0
 22 14  1  0
 23 19  1  0
 24 18  1  0
 25 17  1  0
 26 24  1  0
 27 25  1  0
 28 21  1  0
 29 20  1  0
  6  9  2  0
  5 13  1  0
 15 23  2  0
M  END

><pIC50 value against TTDR00538>
9.69897000433602

><pIC50 value against TTDS00249>
6.92081875395237

$$$$

  CDK    9/16/09,10:0

 39 43  0  0  0  0  0  0  0  0999 V2000
   -0.1115   -1.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -2.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    0.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968    2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257    2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182    1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286    1.4132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    0.1984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -2.0963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044   -0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -2.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100   -1.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312   -2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1990   -2.6136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769   -3.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7353   -1.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676   -3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
  1  2  2  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  2  0  0  0  0 
 36 37  1  0  0  0  0 
  7  8  1  0  0  0  0 
 36 38  2  0  0  0  0 
 17 18  1  0  0  0  0 
 36 39  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.92081875395237

><pIC50 value against TTDS00249>
8.22184874961636

$$$$

          11280715112D 1   1.00000     0.00000     0

 13 14  0     0  0            999 V2000
    3.5750   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -3.0542    0.0000 I   0  0  0  0  0  0           0  0  0
    3.0625   -1.2542    0.0000 I   0  0  0  0  0  0           0  0  0
    4.0917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  7  2  0     0  0
 13 12  1  0     0  0
 13 11  2  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.72376804207817

><pIC50 value against TTDS00249>
5.06666458992235

$$$$

  SciTegic01161211252D

 37 40  0  0  0  0            999 V2000
    1.2464   -7.6892    0.0000 C   0  0
    1.9657   -7.2758    0.0000 N   0  0
    1.9625   -6.4447    0.0000 N   0  0
    1.2444   -6.0359    0.0000 C   0  0
    0.5334   -7.2763    0.0000 C   0  0
    0.5302   -6.4517    0.0000 C   0  0
   -0.2550   -6.2000    0.0000 C   0  0
   -0.7371   -6.8689    0.0000 C   0  0
   -0.2498   -7.5341    0.0000 N   0  0
   -0.5129   -5.4164    0.0000 C   0  0
   -1.5621   -6.8722    0.0000 C   0  0
   -1.9775   -6.1594    0.0000 O   0  0
   -1.9717   -7.5883    0.0000 N   0  0
    1.2404   -5.2109    0.0000 N   0  0
   -2.7967   -7.5915    0.0000 C   0  0
    1.9527   -4.7949    0.0000 C   0  0
    2.6680   -5.2067    0.0000 C   0  0
    3.3801   -4.7914    0.0000 C   0  0
    3.3764   -3.9655    0.0000 C   0  0
    2.6550   -3.5567    0.0000 C   0  0
    1.9459   -3.9744    0.0000 C   0  0
    4.0963   -5.2008    0.0000 Cl  0  0
    4.0884   -3.5486    0.0000 O   0  0
    4.8053   -3.9566    0.0000 C   0  0
    5.5173   -3.5397    0.0000 C   0  0
    6.2332   -3.9492    0.0000 C   0  0
    6.9446   -3.5330    0.0000 C   0  0
    6.9399   -2.7071    0.0000 C   0  0
    6.2178   -2.2992    0.0000 C   0  0
    5.5094   -2.7179    0.0000 C   0  0
    7.6615   -3.9413    0.0000 F   0  0
   -3.2065   -8.3076    0.0000 C   0  0
   -4.0315   -8.3109    0.0000 N   0  0
   -4.4411   -9.0270    0.0000 C   0  0
   -5.2661   -9.0303    0.0000 C   0  0
   -4.4467   -7.5981    0.0000 C   0  0
   -5.2717   -7.6013    0.0000 C   0  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
 21 16  1  0
  7 10  1  0
 18 22  1  0
  5  6  2  0
 19 23  1  0
  8 11  1  0
 23 24  1  0
  1  2  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
  5  1  1  0
 26 27  1  0
 11 13  1  0
 27 28  2  0
  2  3  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 13 15  1  0
 15 32  1  0
  3  4  2  0
 32 33  1  0
 14 16  1  0
 33 34  1  0
  6  7  1  0
 34 35  1  0
 16 17  2  0
 33 36  1  0
  7  8  2  0
 36 37  1  0
M  END

><pIC50 value against TTDR00538>
5.93554201077308

><pIC50 value against TTDS00249>
8.15490195998574

$$$$

          11280715422D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    0.0000   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    2.2083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8375    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7000    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1458   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3000    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4125    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7083   -0.7000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1458   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7083   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4167   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8 22  1  0     0  0
  9  4  1  0     0  0
 10 20  1  0     0  0
 11  4  2  0     0  0
 12 18  2  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17 15  3  0     0  0
 18  3  1  0     0  0
 19 14  1  0     0  0
 20 23  2  0     0  0
 21  9  2  0     0  0
 22 30  2  0     0  0
 23 13  1  0     0  0
 24  3  1  0     0  0
 25 24  2  0     0  0
 26 19  1  0     0  0
 27 26  2  0     0  0
 28 19  2  0     0  0
 29 10  1  0     0  0
 30 23  1  0     0  0
 31 33  1  0     0  0
 32 16  1  0     0  0
 33 27  1  0     0  0
 34 31  1  0     0  0
 35 31  1  0     0  0
 36 32  1  0     0  0
 16 11  1  0     0  0
 21  5  1  0     0  0
  8 10  2  0     0  0
 12 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.11350927482752

><pIC50 value against TTDS00249>
6.09691001300806

$$$$

          11280715472D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    2.7667   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8875   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -5.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1125   -7.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208   -6.4167    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0333   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8 16  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11 22  2  0     0  0
 12 21  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 11  1  0     0  0
 17 19  2  0     0  0
 18 31  1  0     0  0
 19 18  1  0     0  0
 20  7  1  0     0  0
 21 28  1  0     0  0
 22 23  1  0     0  0
 23 14  1  0     0  0
 24 25  2  0     0  0
 25 18  1  0     0  0
 26 13  2  0     0  0
 27  4  1  0     0  0
 28 23  2  0     0  0
 29 13  1  0     0  0
 30 20  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 27  1  0     0  0
 37 34  1  0     0  0
 38 35  2  0     0  0
 39 38  1  0     0  0
  2  6  2  0     0  0
 10 15  2  0     0  0
 11 12  1  0     0  0
  8  7  1  0     0  0
 17 24  1  0     0  0
 37 39  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.76955107862173

><pIC50 value against TTDS00249>
6.61978875828839

$$$$

          08180812472D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   12.9281  -22.1396    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9268  -22.9677    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6403  -23.3810    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3601  -22.9673    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3570  -22.1355    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6383  -21.7265    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0699  -21.7192    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6345  -20.9009    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3475  -20.4848    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3436  -19.6592    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0567  -19.2431    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2128  -21.7274    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4982  -22.1408    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7840  -21.7266    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7904  -23.3778    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5016  -22.9627    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0700  -22.9658    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0656  -22.1415    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2803  -21.8909    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7994  -22.5604    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2875  -23.2246    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8694  -23.9378    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0438  -23.9324    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6397  -23.2131    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8149  -23.2074    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3966  -23.9201    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8092  -24.6403    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6325  -24.6425    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4081  -22.4937    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0003  -21.7759    0.0000 N   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
 17 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 18  2  0     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  1 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  2  0     0  0
 14 18  1  0     0  0
 29 30  3  0     0  0
 25 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.69897000433602

><pIC50 value against TTDS00249>
7.35654732351381

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   16.9799   -3.2587    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9176   -1.9228    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4636   -2.6134    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7148   -2.1413    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7520   -2.9681    0.0000 N   0  0  3  0  0  0           0  0  0
   18.4853   -3.3475    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1821   -2.9012    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1407   -2.0715    0.0000 N   0  0  0  0  0  0           0  0  0
   18.4070   -1.6959    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6263   -1.1509    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3663   -0.8718    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0595   -0.4246    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7943   -0.8057    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7078    0.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0180    0.3934    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4486    0.4651    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4840   -0.3564    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2763   -0.5765    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7306    0.1089    0.0000 N   0  0  0  0  0  0           0  0  0
   21.2190    0.7527    0.0000 N   0  0  3  0  0  0           0  0  0
   21.4399    1.5476    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2387    1.7538    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8151    1.1642    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6133    1.3698    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8348    2.1655    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2520    2.7555    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4560    2.5467    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1910    0.7807    0.0000 F   0  0  0  0  0  0           0  0  0
   15.8122   -1.0171    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2894   -1.6554    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4752   -1.5217    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9523   -2.1599    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1382   -2.0262    0.0000 N   0  0  0  0  0  0           0  0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 30 31  1  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.19382002601611

><pIC50 value against TTDS00249>
7.22184874961636

$$$$

  SciTegic06011109532D

 37 40  0  0  0  0            999 V2000
    2.1109   -8.7438    0.0000 C   0  0
    2.1116   -9.5722    0.0000 C   0  0
    2.8288   -9.9819    0.0000 N   0  0
    3.5457   -9.5684    0.0000 C   0  0
    3.5410   -8.7369    0.0000 N   0  0
    2.8232   -8.3268    0.0000 C   0  0
    2.8188   -7.5003    0.0000 N   0  0
    3.5330   -7.0853    0.0000 C   0  0
    4.2469   -7.4961    0.0000 C   0  0
    4.9607   -7.0818    0.0000 C   0  0
    4.9568   -6.2544    0.0000 C   0  0
    4.2332   -5.8430    0.0000 C   0  0
    3.5224   -6.2638    0.0000 C   0  0
    5.6790   -7.4895    0.0000 Cl  0  0
    5.6703   -5.8343    0.0000 O   0  0
    6.3895   -6.2449    0.0000 C   0  0
    7.0990   -5.8249    0.0000 C   0  0
    7.8161   -6.2381    0.0000 C   0  0
    8.5292   -5.8187    0.0000 C   0  0
    8.5243   -4.9913    0.0000 C   0  0
    7.8001   -4.5850    0.0000 C   0  0
    7.0899   -5.0026    0.0000 C   0  0
    9.2481   -6.2297    0.0000 F   0  0
    1.4005   -9.9854    0.0000 C   0  0
    1.3972   -8.3351    0.0000 C   0  0
    0.6812   -7.9209    0.0000 C   0  0
   -0.0307   -7.5091    0.0000 C   0  0
   -0.7433   -7.9198    0.0000 C   0  0
   -1.4551   -7.5080    0.0000 C   0  0
   -2.1677   -7.9186    0.0000 N   0  0
   -2.8797   -7.5091    0.0000 C   0  0
   -3.5902   -7.9162    0.0000 C   0  0
   -3.5952   -8.7390    0.0000 N   0  0
   -2.8834   -9.1529    0.0000 C   0  0
   -2.1668   -8.7442    0.0000 C   0  0
   -4.3092   -9.1469    0.0000 C   0  0
   -5.0155   -8.7324    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  3  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 10 14  1  0
 29 30  1  0
 30 31  1  0
  6  7  1  0
 11 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16 17  1  0
 33 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00249>
7.44369749923271

$$$$

  CDK    9/16/09,9:55

 42 47  0  0  0  0  0  0  0  0999 V2000
   13.8614  -10.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1237  -10.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6384   -9.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8543   -9.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9472  -10.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1750   -9.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4272   -9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3497  -10.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7749  -10.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6016  -10.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0894  -11.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0894   -9.7103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8699   -9.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8706  -10.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5849  -11.2030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2908  -10.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2943   -9.9650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5829   -9.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2971   -8.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0126   -8.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7304   -8.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7285   -7.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0124   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2953   -7.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4473   -8.7342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.4415   -7.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1575   -7.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8704   -7.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5859   -7.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3021   -7.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2971   -6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5765   -5.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8685   -6.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0129   -7.4887    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559   -9.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8374   -8.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1701   -8.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4211   -8.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3435   -9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0149   -9.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6483  -11.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5844   -8.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  5  9  3  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 12 10  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  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 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 30 34  1  0  0  0  0 
  7 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  1  1  0  0  0  0 
 35 40  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
  2  5  1  6  0  0  0 
  4  6  1  6  0  0  0 
  1 41  1  0  0  0  0 
 41  2  1  0  0  0  0 
 18 42  1  0  0  0  0 
 42 19  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
7.20065945054642

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   13.9224  -28.9822    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6394  -28.5686    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6365  -27.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9206  -27.3280    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2071  -28.5691    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2083  -27.7441    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4241  -27.4880    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9381  -28.1547    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4221  -28.8228    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9168  -26.5024    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6299  -26.0864    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3445  -26.5007    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3319  -24.8495    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6223  -25.2673    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0538  -25.2588    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0566  -26.0811    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8395  -26.3327    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3207  -25.6657    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8350  -25.0021    0.0000 N   0  0  3  0  0  0           0  0  0
   17.0875  -24.2160    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8945  -24.0416    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4439  -24.6550    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2502  -24.4811    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5033  -23.6943    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9440  -23.0813    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1397  -23.2584    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8044  -25.0931    0.0000 F   0  0  0  0  0  0           0  0  0
   12.1702  -26.7024    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3629  -26.5295    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1116  -25.7441    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3082  -25.5701    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7514  -26.1801    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0038  -26.9673    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8129  -27.1443    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9448  -26.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3891  -26.6149    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5825  -26.4389    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6401  -27.4013    0.0000 O   0  0  0  0  0  0           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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
  6  7  2  0     0  0
 35 36  1  0     0  0
  7  8  1  0     0  0
 36 37  1  0     0  0
  8  9  2  0     0  0
 36 38  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.42021640338319

><pIC50 value against TTDS00249>
6.74472749489669

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.6792   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -8.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -8.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -6.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8167   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -6.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2500   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -3.9917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.8042   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -7.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -8.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13 14  2  0     0  0
 14 16  1  0     0  0
 15  6  2  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18 20  1  0     0  0
 19 13  1  0     0  0
 20 16  2  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
  7 12  1  0     0  0
 15  4  1  0     0  0
 17 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.83

><pIC50 value against TTDS00249>
5.82973828460504

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   12.3257  -24.7342    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3257  -23.4002    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8387  -24.0672    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0696  -22.6144    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1073  -23.6563    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1073  -24.4781    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8244  -24.8930    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5375  -24.4781    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5375  -23.6563    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8244  -23.2413    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8244  -22.4195    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5375  -22.0044    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2505  -22.4195    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2505  -20.7677    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5374  -21.1827    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9636  -21.1827    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9636  -22.0044    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7493  -22.2605    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2321  -21.5936    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7493  -20.9266    0.0000 N   0  0  3  0  0  0           0  0  0
   17.0012  -20.1409    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8160  -20.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3380  -20.6523    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1528  -20.5239    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4454  -19.7558    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9275  -19.1160    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1127  -19.2444    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6708  -21.1637    0.0000 F   0  0  0  0  0  0           0  0  0
   11.2625  -22.4427    0.0000 N   0  0  3  0  0  0           0  0  0
   10.7575  -23.0968    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9307  -23.1108    0.0000 C   0  0  1  0  0  0           0  0  0
   11.0640  -21.6447    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4038  -22.4775    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3134  -21.2988    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5763  -21.6719    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5882  -23.8577    0.0000 O   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
 30 31  1  0     0  0
  5  2  2  0     0  0
 29 32  1  0     0  0
  2  3  1  0     0  0
 31 33  1  0     0  0
  3  1  2  0     0  0
 32 34  1  0     0  0
  2  4  1  0     0  0
 33 35  1  0     0  0
 34 35  1  0     0  0
  5  6  1  0     0  0
 31 36  1  6     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00249>
7.11918640771921

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    1.0500   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0708   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5500   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0250   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -0.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0875   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0125   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1125   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -0.4375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5083   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.4292    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.0667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6750   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  7  1  0     0  0
  5  4  3  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14  6  1  0     0  0
 15 20  1  0     0  0
 16 14  2  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19 16  1  0     0  0
 20  5  1  0     0  0
 21 15  1  0     0  0
 22 13  2  0     0  0
 23 19  1  0     0  0
 24 25  2  0     0  0
 25 14  1  0     0  0
 26 15  1  0     0  0
 27 24  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 10  8  1  0     0  0
 22 18  1  0     0  0
 27 19  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.07058107428571

><pIC50 value against TTDS00249>
6.94692155651658

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
   -0.1125   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7625   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0583   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2708   -0.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1792   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6958   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.5833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1625    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3500   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4417   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0625   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17 29  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 25  1  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 14  2  0     0  0
 25 27  2  0     0  0
 26 15  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 12  1  0     0  0
 31 28  1  0     0  0
 32 17  1  0     0  0
 33 17  1  0     0  0
 34 30  1  0     0  0
 35 31  2  0     0  0
 36 31  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 39 34  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 41  1  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 20 15  2  0     0  0
 38 37  1  0     0  0
 42 40  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.10790539730952

><pIC50 value against TTDS00249>
7.22914798835786

$$$$

  CDK    6/4/10,11:42

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.5777   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -5.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -6.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -5.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050   -4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896   -4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871   -3.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -4.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339   -4.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1468   -4.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4370   -5.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545   -6.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697   -7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5836   -6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5778   -6.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8620   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628   -4.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -3.5633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758   -4.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2877   -4.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9975   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765   -3.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   -3.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3001   -7.2669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -4.4001    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -6.8777    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.75448733218585

><pIC50 value against TTDS00249>
5.17198493577602

$$$$

  CDK    9/16/09,9:58

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.0953  -23.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840  -24.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937  -24.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122  -22.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122  -23.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225  -23.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120  -24.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962  -24.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888  -23.7258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225  -22.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475  -22.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590  -23.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833  -23.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1944  -22.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753  -21.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524  -21.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642  -24.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132  -25.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944  -26.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011  -26.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268  -25.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342  -25.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209  -26.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301  -26.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530  -26.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623  -25.7616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525  -25.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944  -25.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156  -25.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231  -25.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443  -25.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167  -25.2667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022  -25.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877  -25.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733  -25.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588  -25.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9333  -24.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062  -24.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311  -25.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831  -20.8979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 23  2  0  0  0  0 
  4  1  1  0  0  0  0 
 22 21  2  0  0  0  0 
 21 18  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6  7  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 27 17  1  0  0  0  0 
 12 13  1  0  0  0  0 
 18 28  1  0  0  0  0 
  3  7  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
  5  6  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  1  0  0  0  0 
  2 17  1  0  0  0  0 
 32 37  1  0  0  0  0 
  7  8  1  0  0  0  0 
 32 38  2  0  0  0  0 
  8  9  2  0  0  0  0 
 32 39  2  0  0  0  0 
 18 19  2  0  0  0  0 
 15 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.62

><pIC50 value against TTDS00249>
7.72124639904717

$$$$

          11280715482D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    5.0042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -4.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8875   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -0.3667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8667   -0.3625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7125   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -2.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 23  2  0     0  0
  9  7  1  0     0  0
 10  4  2  0     0  0
 11  9  1  0     0  0
 12 13  2  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15 14  3  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18  6  2  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21  9  2  0     0  0
 22 11  2  0     0  0
 23  5  1  0     0  0
 24 31  1  0     0  0
 25 35  1  0     0  0
 26 13  1  0     0  0
 27 16  1  0     0  0
 28 19  1  0     0  0
 29 17  1  0     0  0
 30 20  1  0     0  0
 31 32  1  0     0  0
 32 28  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 37 29  1  0     0  0
 38 30  1  0     0  0
  6  8  1  0     0  0
 11 18  1  0     0  0
 17 16  2  0     0  0
 22 19  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.56863623584101

><pIC50 value against TTDS00249>
5.60205999132796

$$$$

  CDK    9/16/09,9:50

 34 37  0  0  0  0  0  0  0  0999 V2000
   -2.9598   -7.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -8.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -9.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -8.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -7.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -7.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -6.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -9.1716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -6.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -5.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -5.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -6.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -6.7117    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -5.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1141   -4.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -3.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2679   -3.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2658   -3.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5484   -4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -7.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   -7.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -7.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -7.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -7.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -6.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -6.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -6.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  4  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
  7 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
 29 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 TTDR00538>
6.82390874094432

><pIC50 value against TTDS00249>
5.8153085691824

$$$$

  CDK    6/4/10,11:42

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.7639   -5.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -6.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367   -5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -6.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -6.4538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -6.8652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -6.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -6.7116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -6.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -5.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -5.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -4.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -5.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.3269790928711

><pIC50 value against TTDS00249>
5.15926676538819

$$$$

  CDK    6/4/10,11:42

 23 24  0  0  0  0  0  0  0  0999 V2000
    9.2278  -14.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418  -15.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2809  -16.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1100  -16.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938  -15.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481  -14.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3179  -15.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6980  -14.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5222  -14.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2539  -14.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9634  -15.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7868  -15.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1677  -14.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7191  -13.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8972  -14.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9918  -14.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4369  -15.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610  -15.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6401  -14.5686    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.3710  -13.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1951  -13.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5743  -13.1412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0174  -15.6645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  9  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.82681373158773

><pIC50 value against TTDS00249>
5.47755576649368

$$$$

  SciTegic03161210572D

 38 42  0  0  0  0            999 V2000
   14.6046   -9.1381    0.0000 C   0  0
   15.0144   -9.8568    0.0000 C   0  0
   15.8399   -9.8603    0.0000 C   0  0
   16.2566   -9.1457    0.0000 C   0  0
   15.8417   -8.4262    0.0000 C   0  0
   15.0176   -8.4263    0.0000 C   0  0
   16.2494  -10.5765    0.0000 Cl  0  0
   17.0815   -9.1477    0.0000 O   0  0
   17.4958   -8.4343    0.0000 C   0  0
   18.3208   -8.4363    0.0000 C   0  0
   13.7796   -9.1350    0.0000 N   0  0
   13.3644   -9.8479    0.0000 C   0  0
   12.5404   -9.8401    0.0000 C   0  0
   12.1253  -10.5521    0.0000 C   0  0
   12.5352  -11.2691    0.0000 N   0  0
   13.3645  -11.2696    0.0000 C   0  0
   13.7758  -10.5569    0.0000 N   0  0
   18.7282   -9.1515    0.0000 C   0  0
   19.5525   -9.1538    0.0000 C   0  0
   19.9675   -8.4398    0.0000 C   0  0
   19.5524   -7.7220    0.0000 C   0  0
   18.7295   -7.7232    0.0000 C   0  0
   11.3003  -10.5486    0.0000 C   0  0
   12.1328   -9.1228    0.0000 C   0  0
   11.7231   -8.4061    0.0000 C   0  0
   19.9629   -9.8695    0.0000 F   0  0
   11.3136   -7.6899    0.0000 C   0  0
   11.7319   -6.9802    0.0000 C   0  0
   11.3231   -6.2645    0.0000 C   0  0
   10.4972   -6.2605    0.0000 C   0  0
   10.0818   -6.9783    0.0000 C   0  0
   10.4930   -7.6911    0.0000 C   0  0
   10.0868   -5.5449    0.0000 C   0  0
    9.2618   -5.5425    0.0000 N   0  0
    8.7804   -4.8773    0.0000 C   0  0
    7.9950   -5.1299    0.0000 C   0  0
    7.9926   -5.9550    0.0000 C   0  0
    8.7765   -6.2121    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 13 24  1  0
 11 12  1  0
 24 25  3  0
  6  1  1  0
 19 26  1  0
 12 13  2  0
 25 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 30 33  1  0
  4  8  1  0
 33 34  1  0
 34 35  1  0
 16 17  2  0
 17 12  1  0
 10 18  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00249>
7.38721614328026

$$$$

  SciTegic03291108532D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cd  0  2
    1.0018    0.0000    0.0000 Cl  0  5
    0.0000   -1.6500    0.0000 Cl  0  5
M  CHG  3   1   2   2  -1   3  -1
M  END

><pIC50 value against TTDR00538>
6.31336373073771

><pIC50 value against TTDS00249>
5.87484417041947

$$$$

  SciTegic03161210572D

 32 35  0  0  0  0            999 V2000
   -0.6162   -0.5964    0.0000 C   0  0
   -0.2064   -1.3151    0.0000 C   0  0
    0.6191   -1.3186    0.0000 C   0  0
    1.0357   -0.6041    0.0000 C   0  0
    0.6209    0.1154    0.0000 C   0  0
   -0.2033    0.1153    0.0000 C   0  0
    1.0285   -2.0348    0.0000 Cl  0  0
    1.8607   -0.6061    0.0000 O   0  0
    2.2750    0.1074    0.0000 C   0  0
    3.1000    0.1054    0.0000 C   0  0
   -1.4412   -0.5933    0.0000 N   0  0
   -1.8564   -1.3062    0.0000 C   0  0
   -2.6804   -1.2984    0.0000 C   0  0
   -3.0955   -2.0105    0.0000 C   0  0
   -2.6856   -2.7275    0.0000 N   0  0
   -1.8564   -2.7279    0.0000 C   0  0
   -1.4450   -2.0153    0.0000 N   0  0
    3.5074   -0.6098    0.0000 C   0  0
    4.3316   -0.6122    0.0000 C   0  0
    4.7467    0.1018    0.0000 C   0  0
    4.3315    0.8197    0.0000 C   0  0
    3.5086    0.8185    0.0000 C   0  0
   -3.9205   -2.0070    0.0000 C   0  0
   -3.0880   -0.5811    0.0000 C   0  0
   -3.4978    0.1356    0.0000 C   0  0
    4.7421   -1.3279    0.0000 F   0  0
   -3.9072    0.8518    0.0000 C   0  0
   -3.4890    1.5615    0.0000 C   0  0
   -3.8977    2.2772    0.0000 C   0  0
   -4.7236    2.2811    0.0000 C   0  0
   -5.1390    1.5634    0.0000 C   0  0
   -4.7278    0.8506    0.0000 C   0  0
 15 16  1  0
  4  8  1  0
 16 17  2  0
 17 12  1  0
 10 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 13 24  1  0
 11 12  1  0
 24 25  3  0
  6  1  1  0
 19 26  1  0
 12 13  2  0
 25 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
M  END

><pIC50 value against TTDR00538>
6.18708664335714

><pIC50 value against TTDS00249>
6.1249387366083

$$$$

          11280715042D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -1.4375    2.3000    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.7208    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375    3.1250    0.0000 O   0  5  0  0  0  0           0  0  0
   -0.7208    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500    1.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4250   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0083    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  8  1  0     0  0
  6 19  1  0     0  0
  7  1  2  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13 17  1  0     0  0
 14  9  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 21  1  0     0  0
 20  5  1  0     0  0
 21 20  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 18 13  2  0     0  0
 25 26  2  0     0  0
M  CHG  2   1   1   3  -1
M  END

><pIC50 value against TTDR00538>
6.3767507096021

><pIC50 value against TTDS00249>
6.3767507096021

$$$$

          05080814032D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
   10.7959   -3.2080    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7336   -1.8722    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2796   -2.5628    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5306   -2.0908    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5678   -2.9174    0.0000 N   0  0  3  0  0  0           0  0  0
   12.3012   -3.2968    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9978   -2.8506    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9565   -2.0210    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2227   -1.6454    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4423   -1.1003    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1820   -0.8214    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6282   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1053   -1.6049    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2912   -1.4711    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0031   -0.7019    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1929   -0.5668    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6665   -1.2026    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9564   -1.9760    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7725   -2.1138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8754   -0.3741    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6063   -0.7533    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5199    0.8944    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8302    0.4457    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2588    0.5181    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3032   -0.3028    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0976   -0.5144    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5443    0.1759    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0259    0.8139    0.0000 N   0  0  3  0  0  0           0  0  0
   15.2382    1.6111    0.0000 C   0  0  2  0  0  0           0  0  0
   16.0347    1.8259    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6145    1.2411    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4104    1.4553    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6233    2.2533    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0341    2.8369    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2405    2.6195    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6538    2.1935    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9944    0.8726    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  9  4  1  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
 21 25  1  0     0  0
  2 10  1  0     0  0
 24 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
 24 25  2  0     0  0
  9 11  1  0     0  0
  4  2  2  0     0  0
 10 12  1  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 14 13  1  6     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
  3  1  2  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
  1  5  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
  8  9  2  0     0  0
 29 36  1  1     0  0
 14 19  1  0     0  0
 32 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.39794000867204

><pIC50 value against TTDS00249>
6.29242982390206

$$$$

  CDK    6/4/10,11:42

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.5306   -9.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318  -10.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169  -10.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005  -10.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -9.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -9.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212   -8.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -9.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -9.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -9.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713  -10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553  -10.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538  -11.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387  -12.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752  -11.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695  -10.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463  -10.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -9.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -8.3383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -9.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -9.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -9.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -8.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -7.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918  -12.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -9.1751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.09691001300806

><pIC50 value against TTDS00249>
6.45593195564972

$$$$

  SciTegic01161211252D

 45 51  0  0  0  0            999 V2000
    6.4424   -2.7871    0.0000 N   0  0
    5.7150   -2.3970    0.0000 C   0  0
    5.0137   -2.8319    0.0000 O   0  0
    5.6892   -1.5722    0.0000 C   0  0
    6.3906   -1.1373    0.0000 C   0  0
    7.1166   -1.5283    0.0000 C   0  0
    7.8174   -1.0942    0.0000 C   0  0
    7.7920   -0.2684    0.0000 C   0  0
    7.0596    0.1213    0.0000 C   0  0
    6.3617   -0.3151    0.0000 C   0  0
    5.6970   -3.9658    0.0000 C   0  0
    5.6709   -4.7930    0.0000 C   0  0
    6.3733   -5.2273    0.0000 C   0  0
    7.1021   -4.8356    0.0000 C   0  0
    7.1243   -4.0050    0.0000 C   0  0
    6.4212   -3.5744    0.0000 C   0  0
    7.8054   -5.2659    0.0000 C   0  0
    7.8240   -6.0918    0.0000 C   0  0
    8.5840   -4.9930    0.0000 N   0  0
    9.0846   -5.6491    0.0000 C   0  0
    8.6174   -6.3273    0.0000 N   0  0
    9.1180   -6.9813    0.0000 C   0  0
    9.8947   -6.7073    0.0000 C   0  0
    9.8740   -5.8839    0.0000 S   0  0
    7.1184   -6.5168    0.0000 C   0  0
    6.3961   -6.1152    0.0000 C   0  0
    5.6892   -6.5396    0.0000 C   0  0
    7.1342   -7.3386    0.0000 N   0  0
    6.4303   -7.7655    0.0000 C   0  0
    5.6995   -7.3665    0.0000 N   0  0
    6.4493   -8.5902    0.0000 N   0  0
    5.7420   -9.0158    0.0000 C   0  0
    5.0248   -8.6134    0.0000 C   0  0
    4.3180   -9.0381    0.0000 C   0  0
    5.7632   -9.8367    0.0000 C   0  0
    5.0619  -10.2647    0.0000 C   0  0
    4.3367   -9.8631    0.0000 C   0  0
    3.6326  -10.2953    0.0000 N   0  0
    2.9098   -9.8950    0.0000 C   0  0
    2.2057  -10.3185    0.0000 C   0  0
    2.2182  -11.1441    0.0000 N   0  0
    2.9409  -11.5443    0.0000 C   0  0
    3.6513  -11.1190    0.0000 C   0  0
    1.5103  -11.5684    0.0000 C   0  0
    0.7888  -11.1677    0.0000 C   0  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1  2  1  0
 20 21  1  0
 14 15  1  0
 12 13  1  0
 29 31  1  0
 15 16  2  0
 31 32  1  0
 16 11  1  0
 32 33  2  0
 17 18  2  0
 33 34  1  0
 34 37  2  0
 21 22  1  0
 36 35  2  0
 35 32  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 11 12  2  0
 13 14  2  0
 25 26  2  0
 36 37  1  0
 26 27  1  0
 27 30  2  0
 38 39  1  0
 18 21  1  0
 29 28  2  0
 28 25  1  0
 18 25  1  0
 29 30  1  0
 20 19  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 37 38  1  0
 19 17  1  0
 41 44  1  0
 14 17  1  0
 44 45  1  0
 16  1  1  0
M  END

><pIC50 value against TTDR00538>
6.45593195564972

><pIC50 value against TTDS00249>
6.76955107862173

$$$$

  SciTegic07091215302D

 32 34  0  0  0  0            999 V2000
    4.5964  -17.5902    0.0000 O   0  0
    5.3109  -17.1777    0.0000 N   0  0
    6.0254  -17.5902    0.0000 C   0  0
    6.7398  -17.1777    0.0000 C   0  0
    7.4543  -17.5902    0.0000 C   0  0
    8.1688  -17.1777    0.0000 C   0  0
    8.8833  -17.5902    0.0000 C   0  0
    9.5977  -17.1777    0.0000 C   0  0
   10.3122  -17.5902    0.0000 C   0  0
   11.0267  -17.1777    0.0000 O   0  0
   11.7411  -17.5902    0.0000 C   0  0
    6.0254  -18.4152    0.0000 O   0  0
   11.7411  -18.4152    0.0000 C   0  0
   12.4556  -18.8277    0.0000 C   0  0
   13.1701  -18.4152    0.0000 C   0  0
   13.1701  -17.5902    0.0000 C   0  0
   12.4556  -17.1777    0.0000 C   0  0
   13.8846  -18.8277    0.0000 N   0  0
   14.5990  -18.4152    0.0000 C   0  0
   14.5991  -17.5901    0.0000 N   0  0
   13.8846  -17.1776    0.0000 C   0  0
   13.8846  -16.3526    0.0000 N   0  0
   14.5990  -15.9401    0.0000 C   0  0  2  0  0  0
   14.5990  -15.1151    0.0000 C   0  0
   15.3135  -16.3526    0.0000 C   0  0
   15.3135  -17.1776    0.0000 C   0  0
   16.0280  -17.5901    0.0000 C   0  0
   16.7425  -17.1776    0.0000 C   0  0
   16.7425  -16.3526    0.0000 C   0  0
   16.0280  -15.9401    0.0000 C   0  0
   11.0266  -18.8277    0.0000 O   0  0
   11.0266  -19.6527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  3 12  2  0
 11 13  2  0
 11 17  1  0
 13 14  1  0
 14 15  2  0
 16 17  2  0
 16 21  1  0
 15 16  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 13 31  1  0
 31 32  1  0
M  END

><pIC50 value against TTDR00538>
7.89279003035213

><pIC50 value against TTDS00249>
7.55595520408192

$$$$

  CDK    6/4/10,11:42

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6815   -9.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803  -10.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952  -11.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115  -10.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -9.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -9.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265  -11.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402  -10.6318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2554  -11.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692  -10.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7482  -10.8897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363  -10.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9690   -9.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133   -8.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -9.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656  -11.0465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3909   -8.5696    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  5 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2 17  1  0  0  0  0 
  6 18  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.83564714421556

><pIC50 value against TTDS00249>
5.34582345812204

$$$$

  SciTegic01091215432D

 21 22  0  0  0  0            999 V2000
   -0.4934   -0.2019    0.0000 C   0  0
   -1.2078    0.2106    0.0000 C   0  0
   -0.4934   -1.0269    0.0000 O   0  0
    0.2211    0.2106    0.0000 N   0  0
    0.9356   -0.2019    0.0000 S   0  0
    1.6526    0.2063    0.0000 C   0  0
    1.6576    1.0312    0.0000 C   0  0
    2.3746    1.4394    0.0000 C   0  0
    3.0815    0.1975    0.0000 C   0  0
    2.3645   -0.2106    0.0000 C   0  0
   -1.9223   -0.2019    0.0000 C   0  0
   -2.6368    0.2106    0.0000 C   0  0
   -3.3513   -0.2019    0.0000 C   0  0
   -3.3513   -1.0269    0.0000 C   0  0
   -2.6368   -1.4394    0.0000 C   0  0
   -1.9223   -1.0269    0.0000 C   0  0
   -4.0657   -1.4394    0.0000 F   0  0
    1.2209   -0.9759    0.0000 O   0  0
    0.5900   -0.9510    0.0000 O   0  0
    3.0865    1.0225    0.0000 C   0  0
    3.8010    1.4350    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8 20  1  0
 20  9  2  0
  9 10  1  0
  6 10  2  0
  5  6  1  0
  4  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 14 17  1  0
  2 11  1  0
  5 18  2  0
  5 19  2  0
 20 21  1  0
M  END

><pIC50 value against TTDR00538>
5.22694530663574

><pIC50 value against TTDS00249>
5.12147820449879

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.7753  -27.3622    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8377  -26.0264    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2916  -26.7170    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0406  -26.2449    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0034  -27.0716    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2701  -27.4510    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5734  -27.0047    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6147  -26.1751    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3485  -25.7995    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1289  -25.2545    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3892  -24.9755    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6959  -24.5283    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0388  -24.9093    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0476  -23.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7373  -23.7103    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6930  -23.6386    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7284  -24.4601    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5207  -24.6802    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9749  -23.9948    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4633  -23.3511    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6842  -22.5562    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4830  -22.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0594  -22.9396    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8576  -22.7340    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0791  -21.9384    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4962  -21.3484    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7003  -21.5572    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4353  -23.3230    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.9431  -25.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4659  -25.7590    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2800  -25.6253    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8028  -26.2634    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5713  -24.8535    0.0000 O   0  0  0  0  0  0           0  0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 30 31  1  0     0  0
  6  7  2  0     0  0
 31 32  2  0     0  0
 14 15  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.52287874528034

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  CDK    9/16/09,9:45

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.5474   -2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -3.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070   -3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -2.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808   -1.2274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -2.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -3.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -1.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5365   -1.2181    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  4  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 18  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 10 11  1  0  0  0  0 
 19 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  3  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.22914798835786

><pIC50 value against TTDS00249>
8.04575749056067

$$$$

  SciTegic01161211253D

 26 28  0  0  0  0            999 V2000
   -1.6983   -0.8678    0.0000 C   0  0
   -1.3019   -1.5937    0.0000 C   0  0
   -0.4715   -1.6104    0.0000 C   0  0
   -0.0457   -0.9048    0.0000 C   0  0
   -1.2688   -0.1629    0.0000 C   0  0
   -0.4437   -0.1860    0.0000 C   0  0
   -0.0129    0.5159    0.0000 C   0  0
   -0.4061    1.2414    0.0000 C   0  0
   -1.2345    1.2606    0.0000 C   0  0
   -1.6615    0.5580    0.0000 C   0  0
    0.8118    0.4937    0.0000 C   0  0
    1.2433    1.1969    0.0000 C   0  0
    2.0680    1.1747    0.0000 C   0  0
    2.4612    0.4494    0.0000 O   0  0
    2.4996    1.8778    0.0000 O   0  0
    3.3243    1.8557    0.0000 C   0  0
    3.7174    1.1304    0.0000 C   0  0
    4.5421    1.1082    0.0000 N   0  0
    5.0091    0.4285    0.0000 C   0  0
    5.8003    0.6623    0.0000 C   0  0
    5.8224    1.4870    0.0000 N   0  0
    5.0449    1.7629    0.0000 C   0  0
    4.7333   -0.3491    0.0000 N   0  3
    3.9252   -0.5040    0.0000 O   0  5
    5.2720   -0.9816    0.0000 O   0  0
    4.8111    2.5541    0.0000 C   0  0
  5  6  1  0
 12 13  1  0
  2  3  1  0
 13 14  2  0
  6  7  2  0
 13 15  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  1  0
 21 22  2  0
  8  9  2  0
 19 20  2  0
  4  6  1  0
  9 10  1  0
 10  5  2  0
 18 19  1  0
 20 21  1  0
 22 18  1  0
  1  2  2  0
 19 23  1  0
  7 11  1  0
  5  1  1  0
 23 24  1  0
 23 25  2  0
 11 12  2  0
 22 26  1  0
M  CHG  2  23   1  24  -1
M  END

><pIC50 value against TTDR00538>
5.41116827440579

><pIC50 value against TTDS00249>
5.29843201494407

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -0.5833   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5375   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7042    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7958   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250    0.8250    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.1458   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4417   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7958   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 14  2  0     0  0
 24 26  2  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 34  1  0     0  0
 29 32  2  0     0  0
 30 29  1  0     0  0
 31 12  1  0     0  0
 32 27  1  0     0  0
 33 30  1  0     0  0
 34 21  1  0     0  0
 35 37  2  0     0  0
 36 35  1  0     0  0
 37 32  1  0     0  0
 38 28  1  0     0  0
 39 28  1  0     0  0
 40 31  1  0     0  0
 41 40  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 36 30  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.46852108295774

><pIC50 value against TTDS00249>
7.48148606012211

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
   -3.7806  -14.1666    0.0000 C   0  0
   -3.7818  -14.9940    0.0000 C   0  0
   -3.0669  -15.4069    0.0000 C   0  0
   -2.3505  -14.9935    0.0000 C   0  0
   -2.3534  -14.1630    0.0000 C   0  0
   -3.0687  -13.7539    0.0000 C   0  0
   -1.6389  -15.4075    0.0000 C   0  0
   -1.6667  -16.2324    0.0000 N   0  0
   -0.8909  -16.5132    0.0000 N   0  0
   -0.3842  -15.8621    0.0000 C   0  0
   -0.8468  -15.1791    0.0000 C   0  0
    0.4394  -15.8878    0.0000 C   0  0
    0.8274  -16.6171    0.0000 C   0  0
    1.6512  -16.6446    0.0000 C   0  0
    2.0879  -15.9437    0.0000 C   0  0
    1.6948  -15.2134    0.0000 C   0  0
    0.8723  -15.1895    0.0000 C   0  0
   -0.6669  -17.3073    0.0000 C   0  0
   -1.1736  -17.9583    0.0000 N   0  0
   -0.7110  -18.6415    0.0000 C   0  0
    0.0817  -18.4126    0.0000 C   0  0
    0.1089  -17.5881    0.0000 S   0  0
   -0.9918  -19.4172    0.0000 O   0  0
   -4.4952  -13.7543    0.0000 O   0  0
   -5.2095  -14.1670    0.0000 C   0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 24 25  1  0
M  END

><pIC50 value against TTDR00538>
5.6252516539899

><pIC50 value against TTDS00249>
5.38510278396687

$$$$

          11280715422D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
   -0.0083   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.6958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0375   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    2.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7083   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.7125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3250    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.0375   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
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   -4.7333   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4083   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 14  2  0     0  0
 24 26  2  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 31  1  0     0  0
 29 12  1  0     0  0
 30 27  1  0     0  0
 31 21  1  0     0  0
 32 36  1  0     0  0
 33 28  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 36 33  1  0     0  0
 37 30  2  0     0  0
 38 30  1  0     0  0
 39 32  1  0     0  0
 40 35  1  0     0  0
 41 37  1  0     0  0
 42 38  2  0     0  0
 43 42  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 43 41  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.16749108729376

><pIC50 value against TTDS00249>
6.73754891026957

$$$$

          11280715422D 1   1.00000     0.00000     0

 45 49  0     0  0            999 V2000
    0.2000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8000   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4583   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1583   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2500   -1.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5667    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4583   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5167    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6625    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 17  2  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 21  2  0     0  0
 19 23  2  0     0  0
 20  7  2  0     0  0
 21  9  1  0     0  0
 22 27  1  0     0  0
 23 15  1  0     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
 26 14  2  0     0  0
 27 29  2  0     0  0
 28 16  1  0     0  0
 29 21  1  0     0  0
 30 25  1  0     0  0
 31 12  1  0     0  0
 32 30  1  0     0  0
 33 19  1  0     0  0
 34 24  1  0     0  0
 35 24  1  0     0  0
 36 23  1  0     0  0
 37 31  1  0     0  0
 38 32  2  0     0  0
 39 32  1  0     0  0
 40 37  1  0     0  0
 41 42  1  0     0  0
 42 36  2  0     0  0
 43 38  1  0     0  0
 44 39  2  0     0  0
 45 44  1  0     0  0
 12  8  1  0     0  0
 20  4  1  0     0  0
 22 16  2  0     0  0
 41 33  2  0     0  0
 45 43  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.80437705641306

><pIC50 value against TTDS00249>
5.85667287000795

$$$$

          11280715422D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
   -0.4458   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1208   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4750   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1458   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    1.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    0.5458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5542    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -0.6417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1708   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 20  2  0     0  0
 17  7  2  0     0  0
 18 19  1  0     0  0
 19 24  1  0     0  0
 20  9  1  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 14  2  0     0  0
 24 27  2  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 20  1  0     0  0
 28 31  1  0     0  0
 29 12  1  0     0  0
 30 26  1  0     0  0
 31 22  1  0     0  0
 32 28  1  0     0  0
 33 28  1  0     0  0
 34 29  1  0     0  0
 35 30  2  0     0  0
 36 30  1  0     0  0
 37 34  1  0     0  0
 38 35  1  0     0  0
 39 36  2  0     0  0
 40 39  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 40 38  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.34678748622466

><pIC50 value against TTDS00249>
6.98716277529483

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
   -5.5070  -10.0466    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5694   -8.7107    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0234   -9.4013    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7723   -8.9293    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7351   -9.7560    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0018  -10.1354    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3051   -9.6892    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3465   -8.8594    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0802   -8.4839    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8607   -7.9388    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1209   -7.6599    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4277   -7.2126    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6930   -7.5937    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7793   -5.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4691   -6.3946    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0387   -6.3229    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0032   -7.1444    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2109   -7.3646    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7567   -6.6791    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2683   -6.0354    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0474   -5.2405    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2486   -5.0343    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3278   -5.6240    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1260   -5.4183    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3475   -4.6226    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7646   -4.0328    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0314   -4.2415    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
  2  3  1  0     0  0
 16 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00249>
6.50863830616573

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.7542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.6792   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.2042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.8375   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.7917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 23  2  0     0  0
 19 11  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  8  6  1  0     0  0
 24 18  1  0     0  0
 19 16  2  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.31875876262441

><pIC50 value against TTDS00249>
8.06550154875643

$$$$

  SciTegic          2D

 43 47  0  0  0  0            999 V2000
    3.4880   -4.7776    0.0000 C   0  0
    3.9005   -4.0631    0.0000 S   0  0
    4.6149   -4.4756    0.0000 O   0  0
    3.1860   -3.6506    0.0000 O   0  0
    4.3130   -3.3487    0.0000 C   0  0
    5.1380   -3.3487    0.0000 C   0  0
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    6.3755   -2.6342    0.0000 C   0  0
    6.7880   -3.3487    0.0000 C   0  0
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    5.1380   -1.9197    0.0000 C   0  0
    4.3130   -1.9197    0.0000 C   0  0
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    3.0434   -1.5072    0.0000 C   0  0
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    2.3760   -1.0223    0.0000 C   0  0
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    0.9549   -0.8729    0.0000 C   0  0
    1.0411   -0.0524    0.0000 C   0  0
    0.3737    0.4325    0.0000 N   0  0
    0.4599    1.2530    0.0000 C   0  0
    1.2136    1.5885    0.0000 N   0  0
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    2.6347    1.4392    0.0000 N   0  0
    3.3021    0.9542    0.0000 C   0  0
    3.2159    0.1338    0.0000 C   0  0
    3.8833   -0.3512    0.0000 C   0  0
    4.6370   -0.0156    0.0000 C   0  0
    5.3044   -0.5005    0.0000 O   0  0
    6.0581   -0.1650    0.0000 C   0  0
    6.7256   -0.6499    0.0000 C   0  0
    7.4792   -0.3143    0.0000 C   0  0
    8.1467   -0.7993    0.0000 C   0  0
    8.0604   -1.6197    0.0000 C   0  0
    7.3068   -1.9553    0.0000 C   0  0
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    4.7232    0.8049    0.0000 C   0  0
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    4.0558    1.2898    0.0000 C   0  0
    1.7948    0.2831    0.0000 C   0  0
    2.4622   -0.2018    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 12 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 32 38  1  0
 29 39  1  0
 39 40  1  0
 39 41  2  0
 26 41  1  0
 24 42  1  0
 20 42  1  0
 42 43  2  0
 17 43  1  0
M  END

><pIC50 value against TTDR00538>
7.56863623584101

><pIC50 value against TTDS00249>
7.65757731917779

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
   -0.0454   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    4.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1253   -0.9397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5047   -3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -4.6528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.9711    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  2  0  0  0  0
 16  4  1  0  0  0  0
 31  4  1  0  0  0  0
 32  4  1  0  0  0  0
  5  6  2  0  0  0  0
 25  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 23  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
7.69897000433602

><pIC50 value against TTDS00249>
6.14874165128093

$$$$

  CDK    9/16/09,9:55

 39 43  0  0  0  0  0  0  0  0999 V2000
   13.9423  -11.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082  -10.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7180  -10.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9353  -10.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0312  -10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2597  -10.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5070  -10.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4301  -11.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8567  -10.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6843  -10.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1704  -11.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1704  -10.2666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9536  -10.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9541  -11.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6646  -11.7565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3755  -11.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3776  -10.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6661  -10.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3764   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0904   -9.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8056   -8.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8045   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0875   -7.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3726   -8.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5232   -9.2888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.5197   -7.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2339   -8.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9490   -7.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6630   -8.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3773   -7.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3744   -6.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6519   -6.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9424   -6.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0912   -8.0440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086   -9.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2403   -8.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7301  -11.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6627   -9.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8353   -9.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  1  1  0  0  0  0 
  2  5  1  6  0  0  0 
  4  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  5  9  3  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 12 10  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  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 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 30 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 18 38  1  0  0  0  0 
 38 19  1  0  0  0  0 
  1 37  1  0  0  0  0 
 37  2  1  0  0  0  0 
  7 39  1  0  0  0  0 
 39 35  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
7.49485002168009

$$$$

  SciTegic08171211332D

 39 44  0  0  0  0            999 V2000
    4.7338  -19.1225    0.0000 F   0  0
    5.5541  -19.2061    0.0000 C   0  0
    5.8919  -19.9582    0.0000 C   0  0
    6.7122  -20.0418    0.0000 C   0  0
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    7.2561  -14.5736    0.0000 C   0  0
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    6.5380  -13.3390    0.0000 O   0  5
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    6.8570  -18.6210    0.0000 C   0  0
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    4.6855  -15.5285    0.0000 C   0  0
    3.8652  -15.4450    0.0000 C   0  0
    3.3827  -16.1136    0.0000 C   0  0
    3.7205  -16.8658    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
 10 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 21 27  1  0
 19 28  1  0
 16 28  1  0
  4 29  2  0
 29 30  1  0
 30 31  2  0
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 34 39  1  0
M  CHG  2  24   1  25  -1
M  END

><pIC50 value against TTDR00538>
7.79588001734407

><pIC50 value against TTDS00249>
7.45593195564972

$$$$

          11280715042D 1   1.00000     0.00000     0

 45 51  0     0  0            999 V2000
    2.8417  -21.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542  -21.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542  -22.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417  -22.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250  -21.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417  -20.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000  -20.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917  -20.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042  -20.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542  -20.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1750  -16.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167  -19.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042  -19.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417  -22.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292  -21.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875  -16.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167  -17.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167  -20.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000  -19.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792  -17.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292  -22.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750  -16.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000  -18.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667  -22.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8125  -21.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250  -19.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917  -18.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167  -21.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292  -20.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4917  -22.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208  -16.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500  -20.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500  -21.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167  -18.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625  -22.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750  -21.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917  -22.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750  -23.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208  -15.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083  -17.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958  -17.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958  -16.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14 24  1  0     0  0
 15  3  2  0     0  0
 16  6  1  0     0  0
 17 21  2  0     0  0
 18 28  1  0     0  0
 19  9  1  0     0  0
 20  6  1  0     0  0
 21 18  1  0     0  0
 22 16  2  0     0  0
 23 11  1  0     0  0
 24 32  2  0     0  0
 25 35  1  0     0  0
 26  5  2  0     0  0
 27 20  1  0     0  0
 28 27  2  0     0  0
 29 19  2  0     0  0
 30 19  1  0     0  0
 31 39  1  0     0  0
 32 27  1  0     0  0
 33 23  1  0     0  0
 34 30  1  0     0  0
 35 34  1  0     0  0
 36 13  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 38  1  0     0  0
 40 37  1  0     0  0
 41 33  2  0     0  0
 42 33  1  0     0  0
 43 42  2  0     0  0
 44 41  1  0     0  0
 45 43  1  0     0  0
  4  3  1  0     0  0
 12  9  2  0     0  0
 22 15  1  0     0  0
 14 18  2  0     0  0
 17 11  1  0     0  0
 31 40  1  0     0  0
 45 44  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.95860731484177

><pIC50 value against TTDS00249>
7.39794000867204

$$$$

          11280715192D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    0.8667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -5.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -1.0292    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.7125   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 14  2  0     0  0
 22 20  2  0     0  0
  7 12  1  0     0  0
 13  4  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.46

><pIC50 value against TTDS00249>
6.45593195564972

$$$$

  CDK    6/4/10,11:42

 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.4359   -7.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -7.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -8.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -8.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -7.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -7.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -7.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -6.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -6.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -6.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -7.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -7.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -6.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -6.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -6.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -6.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -7.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -7.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -6.7723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -6.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -5.3449    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -7.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859   -7.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -8.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  9  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.1249387366083

><pIC50 value against TTDS00249>
5.6345120151091

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    0.3542   -7.7046    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0711   -7.2909    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0683   -6.4598    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3524   -6.0503    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3612   -7.2914    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3600   -6.4664    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1442   -6.2103    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6302   -6.8770    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1462   -7.5451    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3486   -5.2246    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0617   -4.8086    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7764   -5.2229    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7638   -3.5716    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0540   -3.9894    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4857   -3.9809    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4885   -4.8033    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2715   -5.0549    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7527   -4.3879    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2670   -3.7242    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5194   -2.9381    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3264   -2.7637    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8758   -3.3772    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6822   -3.2032    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9354   -2.4164    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3759   -1.8033    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5717   -1.9805    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3981   -5.4247    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2054   -5.2517    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4568   -4.4663    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2602   -4.2923    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8170   -4.9024    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5646   -5.6896    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7555   -5.8665    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6236   -4.7264    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
  7 27  1  0     0  0
  5  1  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 15 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.27572413039921

><pIC50 value against TTDS00249>
6.72124639904717

$$$$

          11280714512D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    8.8667   -0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5792   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5792   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8667   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1542   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4250    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3000   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7125    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0125   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7000    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1417    0.7750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.9917    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1292    2.4333    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4375   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12 14  1  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15 13  2  0     0  0
 16  9  1  0     0  0
 17 20  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 23  2  0     0  0
 21 18  2  0     0  0
 22 12  1  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
 25 10  1  0     0  0
 26 25  1  0     0  0
  8  6  2  0     0  0
 15  7  1  0     0  0
 12 17  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9.02227639471115

><pIC50 value against TTDS00249>
6.90308998699194

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   11.0251  -10.4451    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9627   -9.1093    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5087   -9.7999    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7599   -9.3279    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7970  -10.1545    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5303  -10.5339    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2270  -10.0878    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1857   -9.2580    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4520   -8.8825    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6714   -8.3374    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4113   -8.0585    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8574   -8.2038    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3346   -8.8419    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5205   -8.7082    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2323   -7.9390    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4221   -7.8039    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8958   -8.4397    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1855   -9.2131    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0016   -9.3509    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1045   -7.6112    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8354   -7.9904    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5283   -7.5439    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4880   -6.7190    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7491   -6.3426    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0593   -6.7914    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2620   -7.9210    0.0000 Cl  0  0  0  0  0  0           0  0  0
   15.1806   -6.2709    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9151   -6.6466    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6078   -6.1985    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3395   -6.5784    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0317   -6.1309    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9902   -5.3062    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2508   -4.9307    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5617   -5.3804    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7660   -6.5071    0.0000 F   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 14 19  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  9  4  1  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 12  1  0     0  0
 22 26  1  0     0  0
  5  6  1  0     0  0
 23 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 14 13  1  6     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  6  7  2  0     0  0
 31 32  2  0     0  0
  3  1  2  0     0  0
 32 33  1  0     0  0
  7  8  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  1  5  1  0     0  0
 31 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.2518119729938

><pIC50 value against TTDS00249>
6.2518119729938

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
   -0.1250   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2583   -1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0750   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7250   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4167   -1.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9708   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    1.9583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7250   -1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.5958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1542    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6833   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14 12  3  0     0  0
 15 11  1  0     0  0
 16 18  1  0     0  0
 17 24  1  0     0  0
 18 22  2  0     0  0
 19  8  2  0     0  0
 20 34  1  0     0  0
 21  7  2  0     0  0
 22 10  1  0     0  0
 23 29  1  0     0  0
 24 20  2  0     0  0
 25 15  1  0     0  0
 26 25  2  0     0  0
 27 23  1  0     0  0
 28 15  2  0     0  0
 29 31  2  0     0  0
 30 16  1  0     0  0
 31 22  1  0     0  0
 32 27  1  0     0  0
 33 13  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 35  2  0     0  0
 38 35  1  0     0  0
 39 36  1  0     0  0
 40 37  1  0     0  0
 41 38  2  0     0  0
 42 41  1  0     0  0
 13  9  1  0     0  0
 21  4  1  0     0  0
 23 16  2  0     0  0
 19 17  1  0     0  0
 42 40  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.61978875828839

><pIC50 value against TTDS00249>
7.16115090926275

$$$$

          11280715192D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.6417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7500   -1.9917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.4792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 14  2  0     0  0
 22 20  2  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
  7 12  1  0     0  0
 13  4  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.74472749489669

><pIC50 value against TTDS00249>
6.74472749489669

$$$$

          11280715042D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
   -0.3375    2.0583    0.0000 N   0  3  0  0  0  0           0  0  0
    0.3792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    2.8833    0.0000 O   0  5  0  0  0  0           0  0  0
    0.3792    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042    0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 23  1  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9 15  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 10  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 16  1  0     0  0
 22  6  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 26  1  0     0  0
 26 11  2  0     0  0
 27 25  2  0     0  0
 28 21  1  0     0  0
 20 15  2  0     0  0
 16 27  1  0     0  0
M  CHG  2   1   1   3  -1
M  END

><pIC50 value against TTDR00538>
5.02227639471115

><pIC50 value against TTDS00249>
5.02227639471115

$$$$

  CDK    9/16/09,9:58

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.1569  -17.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807  -18.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092  -18.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494  -17.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783  -17.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079  -18.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387  -18.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405  -18.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067  -17.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755  -17.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424  -16.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277  -17.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725  -17.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842  -17.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974  -17.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105  -17.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262  -17.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409  -17.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564  -17.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711  -17.1584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889  -16.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612  -16.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823  -17.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404  -15.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693  -16.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669  -15.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343  -14.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981  -14.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035  -14.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620  -13.6730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0316  -14.4393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 22  2  0  0  0  0 
 20 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  1 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 27 31  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.7

><pIC50 value against TTDS00249>
6.67778070526608

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    0.4875   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -1.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1083   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958   -2.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5958   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2375   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.4000    0.0000 Br  0  0  0  0  0  0           0  0  0
   -4.7083   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2333   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 22  1  0     0  0
  9 11  2  0     0  0
 10 12  1  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15 14  2  0     0  0
 16 13  2  0     0  0
 17  5  2  0     0  0
 18 28  1  0     0  0
 19  6  2  0     0  0
 20 16  1  0     0  0
 21 12  2  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 27  2  0     0  0
 27 13  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
  9  6  1  0     0  0
 21 19  1  0     0  0
 30 20  2  0     0  0
 18 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.13076828026902

><pIC50 value against TTDS00249>
5.55658053821718

$$$$

          11280715542D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
   -0.4909   -3.1874    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8721   -2.4574    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6978   -2.4247    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0715   -1.6993    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8973   -1.6627    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.9363   -2.4857    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8611   -0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7249   -1.6219    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3586   -3.8770    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3575   -4.7084    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0757   -5.1214    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0742   -3.4680    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7887   -3.8739    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7894   -4.7008    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5040   -5.1158    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2187   -4.6975    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2143   -3.8678    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4991   -3.4638    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4952   -2.6386    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2075   -2.2186    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9211   -2.6318    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6330   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6295   -1.3862    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9085   -0.9772    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1994   -1.3947    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3413   -0.9693    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0619   -1.3777    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7738   -0.9608    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4883   -1.3716    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1997   -0.9553    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1953   -0.1291    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4737    0.2830    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7651   -0.1394    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6441   -3.4685    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5553   -2.6476    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7506   -2.4759    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3381   -3.1904    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8892   -3.8019    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3491   -2.6220    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3526   -3.4513    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9133   -1.3594    0.0000 F   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
 10 11  2  0     0  0
 20 21  2  0     0  0
 11 14  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 13 12  1  0     0  0
 23 24  1  0     0  0
 12  9  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  1  2  1  0     0  0
 23 26  1  0     0  0
  5  7  2  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  3  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  5  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 17  2  0     0  0
  9 34  1  0     0  0
 34 35  2  0     0  0
  4  5  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  9 10  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 37  1  1  0     0  0
 18 19  1  0     0  0
 22 39  1  0     0  0
  2  3  1  0     0  0
 39 40  1  0     0  0
 30 41  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7

><pIC50 value against TTDS00249>
7.04575749056067

$$$$

          08180812482D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   13.2502  -11.2689    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9695  -10.8554    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9663  -10.0243    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2481   -9.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5372  -10.8559    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5385  -10.0267    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7507   -9.7686    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2618  -10.4393    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7481  -11.1108    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3543   -9.0450    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5296   -9.0265    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1331   -8.3030    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2449   -8.7906    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9578   -8.3752    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6716   -8.7885    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3840   -8.3739    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3812   -7.5480    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6601   -7.1385    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9507   -7.5554    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0935   -7.1318    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8101   -7.5405    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5225   -7.1244    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2371   -7.5355    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9489   -7.1200    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9450   -6.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2234   -5.8856    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5145   -6.3033    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6540   -6.3135    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.3083   -8.2846    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9119   -7.5611    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3386   -6.8574    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9457   -6.1361    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1207   -6.1134    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6900   -6.8183    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0845   -7.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7270   -5.3884    0.0000 O   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9  5  1  0     0  0
 17 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  1  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  4 13  1  0     0  0
 18 28  1  0     0  0
  2  3  1  0     0  0
 12 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00249>
8.22184874961636

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.7848  -24.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859  -25.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729  -23.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425  -24.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432  -25.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585  -25.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736  -25.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688  -24.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529  -23.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007  -25.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149  -25.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993  -23.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995  -22.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485  -22.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608  -22.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728  -22.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846  -22.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807  -21.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590  -21.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502  -21.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909  -21.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468  -21.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718  -20.4745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775  -20.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4941  -21.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187  -21.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276  -20.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059  -19.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828  -19.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297  -25.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438  -25.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586  -25.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670  -25.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796  -25.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845  -26.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706  -26.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517  -26.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074  -26.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312  -21.3164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.09420411963213

><pIC50 value against TTDS00249>
5.61978875828839

$$$$

  SciTegic          2D

 35 38  0  0  0  0            999 V2000
   -3.5724    6.1875    0.0000 C   0  0
   -3.5724    5.3625    0.0000 C   0  0
   -2.8579    4.9500    0.0000 O   0  0
   -4.2868    4.9500    0.0000 N   0  0
   -4.2868    4.1250    0.0000 C   0  0
   -3.5724    3.7125    0.0000 C   0  0
   -3.5724    2.8875    0.0000 C   0  0
   -4.2868    2.4750    0.0000 C   0  0
   -5.0013    2.8875    0.0000 C   0  0
   -5.0013    3.7125    0.0000 N   0  0
   -5.7158    2.4750    0.0000 C   0  0
   -6.4302    2.0625    0.0000 C   0  0
   -7.1447    1.6500    0.0000 C   0  0
   -7.8592    2.0625    0.0000 C   0  0
   -8.5737    1.6500    0.0000 N   0  0
   -8.5737    0.8250    0.0000 C   0  0
   -7.8592    0.4125    0.0000 N   0  0
   -7.1447    0.8250    0.0000 C   0  0
   -6.4302    0.4125    0.0000 N   0  0
   -6.4302   -0.4125    0.0000 C   0  0
   -5.7158   -0.8250    0.0000 C   0  0
   -5.7158   -1.6500    0.0000 C   0  0
   -6.4302   -2.0625    0.0000 C   0  0
   -6.4302   -2.8875    0.0000 O   0  0
   -5.7158   -3.3000    0.0000 C   0  0
   -5.0013   -2.8875    0.0000 C   0  0
   -5.0013   -2.0625    0.0000 C   0  0
   -4.2868   -1.6500    0.0000 C   0  0
   -3.5724   -2.0625    0.0000 C   0  0
   -3.5724   -2.8875    0.0000 C   0  0
   -2.8579   -3.3000    0.0000 F   0  0
   -4.2868   -3.3000    0.0000 C   0  0
   -7.1447   -1.6500    0.0000 C   0  0
   -7.8592   -2.0625    0.0000 Cl  0  0
   -7.1447   -0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 26 32  1  0
 23 33  1  0
 33 34  1  0
 33 35  2  0
 20 35  1  0
M  END

><pIC50 value against TTDR00538>
7.04095860767891

><pIC50 value against TTDS00249>
7.22914798835786

$$$$

  SciTegic01091215432D

 23 24  0  0  0  0            999 V2000
   -0.2107    0.1610    0.0000 C   0  0
   -0.9251   -0.2515    0.0000 C   0  0
   -0.2107    0.9860    0.0000 O   0  0
    0.5038   -0.2515    0.0000 N   0  0
    1.2183    0.1610    0.0000 S   0  0
    1.9328   -0.2515    0.0000 C   0  0
    2.6472    0.1610    0.0000 C   0  0
    3.3617   -0.2515    0.0000 C   0  0
    2.6472   -1.4890    0.0000 C   0  0
    1.9328   -1.0765    0.0000 C   0  0
   -1.7258    0.9815    0.0000 C   0  0
   -2.5328    1.1530    0.0000 N   0  0
   -2.9453    0.4386    0.0000 C   0  0
   -2.3933   -0.1745    0.0000 C   0  0
   -1.6396    0.1610    0.0000 N   0  0
   -2.5648   -0.9815    0.0000 N   0  3
   -1.9517   -1.5335    0.0000 O   0  0
   -3.3617   -1.1950    0.0000 O   0  5
   -1.1127    1.5335    0.0000 C   0  0
    0.8058    0.8755    0.0000 O   0  0
    1.4318    0.9579    0.0000 O   0  0
    3.3617   -1.0765    0.0000 C   0  0
    4.0762   -1.4890    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8 22  1  0
 22  9  2  0
  9 10  1  0
  6 10  2  0
  5  6  1  0
  4  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
 16 17  2  0
 16 18  1  0
 14 16  1  0
 11 19  1  0
  2 15  1  0
  5 20  2  0
  5 21  2  0
 22 23  1  0
M  CHG  2  16   1  18  -1
M  END

><pIC50 value against TTDR00538>
5.46470587995723

><pIC50 value against TTDS00249>
5.32239304727951

$$$$

  SciTegic01161211222D

 27 28  0  0  0  0            999 V2000
    2.9542    0.6583    0.0000 C   0  0
    0.5167   -1.8792    0.0000 C   0  0
    1.4917   -0.1917    0.0000 C   0  0
    2.4625    0.9375    0.0000 C   0  0
    3.4417    0.9375    0.0000 C   0  0
    0.0292   -1.6000    0.0000 C   0  0
    2.9542    0.0875    0.0000 C   0  0
    1.0125    0.0875    0.0000 C   0  0
    1.0125    0.6500    0.0000 C   0  0
    1.9667    0.6583    0.0000 C   0  0
    2.9542   -0.4792    0.0000 N   0  0
    1.0042   -1.0417    0.0000 S   0  0
    1.9667    0.0875    0.0000 C   0  0
    1.0042   -1.6042    0.0000 C   0  0
    1.4917    0.9375    0.0000 C   0  0
    1.4917   -0.7542    0.0000 C   0  0
    0.0292   -1.0375    0.0000 O   0  0
   -0.4583   -1.8792    0.0000 O   0  0
    3.4500    1.5083    0.0000 O   0  0
    3.9375    0.6500    0.0000 N   0  0
    0.5292   -0.2042    0.0000 O   0  0
    0.5292    0.9375    0.0000 O   0  0
    0.5167   -2.4417    0.0000 C   0  0
    1.4917   -1.8792    0.0000 C   0  0
    0.0500    0.6583    0.0000 C   0  0
    1.0042   -2.7250    0.0000 C   0  0
    1.4917   -2.4417    0.0000 C   0  0
  2 14  2  0
  3 13  2  0
  4  1  2  0
  5  1  1  0
  6  2  1  0
  7  1  1  0
  8  9  2  0
  9 15  1  0
 10  4  1  0
 11  7  3  0
 12 16  1  0
 13 10  1  0
 14 12  1  0
 15 10  2  0
 16  3  1  0
 17  6  1  0
 18  6  2  0
 19  5  2  0
 20  5  1  0
 21  8  1  0
 22  9  1  0
 23  2  1  0
 24 14  1  0
 25 22  1  0
 26 27  1  0
 27 24  2  0
  8  3  1  0
 23 26  2  0
M  END

><pIC50 value against TTDR00538>
6.34678748622466

><pIC50 value against TTDS00249>
6.35

$$$$

          11280715502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -1.9389   -6.8416    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9401   -7.6690    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2253   -8.0819    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2271   -6.4289    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5117   -6.8380    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5109   -7.6648    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2044   -8.0758    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9194   -7.6610    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9146   -6.8311    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1987   -6.4238    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1944   -5.5989    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9066   -5.1826    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6223   -5.5968    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3341   -5.1812    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3301   -4.3553    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6085   -3.9468    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8996   -4.3647    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6535   -6.4293    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3679   -6.8420    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0824   -6.4296    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3677   -7.6670    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8000   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6012   -3.1218    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0419   -3.9381    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.5150   -5.6051    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5162   -4.7801    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  1  0     0  0
  1 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 19 21  2  0     0  0
 10  5  2  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  2  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.85387196432176

><pIC50 value against TTDS00249>
8.67778070526608

$$$$

  SciTegic02291217272D

 37 40  0  0  0  0            999 V2000
   17.4152   -9.6541    0.0000 N   0  0
   17.4141  -10.4815    0.0000 C   0  0
   18.1289  -10.8944    0.0000 N   0  0
   18.8453  -10.4810    0.0000 C   0  0
   18.8425   -9.6505    0.0000 C   0  0
   18.1271   -9.2414    0.0000 C   0  0
   18.1246   -8.4164    0.0000 N   0  0
   19.5605  -10.8924    0.0000 O   0  0
   20.2743  -10.4788    0.0000 C   0  0
   20.9860  -10.8906    0.0000 C   0  0
   21.6994  -10.4777    0.0000 C   0  0
   21.6985   -9.6518    0.0000 C   0  0
   20.9784   -9.2406    0.0000 C   0  0
   20.2680   -9.6559    0.0000 C   0  0
   17.4089   -8.0060    0.0000 C   0  0
   17.4098   -7.1817    0.0000 C   0  0
   16.6950   -6.7715    0.0000 C   0  0
   15.9807   -7.1861    0.0000 C   0  0
   15.9859   -8.0154    0.0000 C   0  0
   16.7013   -8.4220    0.0000 C   0  0
   15.2741   -8.4325    0.0000 Cl  0  0
   15.2645   -6.7767    0.0000 O   0  0
   15.2609   -5.9517    0.0000 C   0  0
   15.9736   -5.5362    0.0000 C   0  0
   16.6913   -5.9480    0.0000 C   0  0
   17.4035   -5.5331    0.0000 C   0  0
   17.4004   -4.7072    0.0000 C   0  0
   16.6791   -4.2980    0.0000 C   0  0
   15.9698   -4.7153    0.0000 C   0  0
   18.1195   -5.9429    0.0000 F   0  0
   20.9742   -8.4156    0.0000 N   0  0
   21.6865   -7.9994    0.0000 C   0  0
   22.4031   -8.4083    0.0000 C   0  0
   23.1155   -7.9922    0.0000 O   0  0
   22.4073   -9.2333    0.0000 O   0  0
   23.8320   -8.4010    0.0000 C   0  0
   24.5444   -7.9849    0.0000 C   0  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
  4  8  1  0
 33 35  2  0
 16 17  1  0
 34 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDR00538>
6.43179827593301

><pIC50 value against TTDS00249>
6.65955588515988

$$$$

  SciTegic          2D

 45 50  0  0  0  0            999 V2000
   -2.8579   -7.4250    0.0000 F   0  0
   -2.8579   -6.6000    0.0000 C   0  0
   -3.5724   -6.1875    0.0000 C   0  0
   -3.5724   -5.3625    0.0000 C   0  0
   -2.8579   -4.9500    0.0000 C   0  0
   -2.1434   -5.3625    0.0000 C   0  0
   -1.4289   -4.9500    0.0000 C   0  0
   -1.4289   -4.1250    0.0000 O   0  0
   -0.7145   -3.7125    0.0000 C   0  0
   -0.7145   -2.8875    0.0000 C   0  0
    0.0000   -2.4750    0.0000 C   0  0
    0.7145   -2.8875    0.0000 C   0  0
    1.4289   -2.4750    0.0000 N   0  0
    1.4289   -1.6500    0.0000 C   0  0
    0.7145   -1.2375    0.0000 N   0  0
    0.7145   -0.4125    0.0000 C   0  0
    1.4289    0.0000    0.0000 N   0  0
    2.1434   -0.4125    0.0000 C   0  0
    2.8579    0.0000    0.0000 C   0  0
    3.5724   -0.4125    0.0000 C   0  0
    3.5724   -1.2375    0.0000 C   0  0
    2.8579   -1.6500    0.0000 C   0  0
    2.1434   -1.2375    0.0000 C   0  0
    4.2868   -1.6500    0.0000 C   0  0
    5.0405   -1.3144    0.0000 C   0  0
    5.5925   -1.9275    0.0000 C   0  0
    5.1800   -2.6420    0.0000 C   0  0
    5.5156   -3.3957    0.0000 C   0  0
    6.3361   -3.4819    0.0000 O   0  0
    6.6716   -4.2356    0.0000 C   0  0
    7.4921   -4.3218    0.0000 C   0  0
    7.8277   -5.0755    0.0000 S   0  0
    7.0740   -5.4111    0.0000 O   0  0
    8.5813   -4.7399    0.0000 O   0  0
    8.1632   -5.8292    0.0000 C   0  0
    8.9837   -5.9154    0.0000 C   0  0
    9.3193   -6.6691    0.0000 C   0  0
    8.8343   -7.3365    0.0000 C   0  0
    8.0139   -7.2503    0.0000 C   0  0
    7.6783   -6.4966    0.0000 C   0  0
    4.3731   -2.4705    0.0000 O   0  0
    0.7145   -3.7125    0.0000 C   0  0
    0.0000   -4.1250    0.0000 C   0  0
    0.0000   -4.9500    0.0000 Cl  0  0
   -2.1434   -6.1875    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 23  2  0
 18 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 35 40  1  0
 27 41  1  0
 24 41  1  0
 12 42  1  0
 42 43  2  0
  9 43  1  0
 43 44  1  0
  6 45  2  0
  2 45  1  0
M  END

><pIC50 value against TTDR00538>
7.60205999132796

><pIC50 value against TTDS00249>
7.55284196865778

$$$$

  CDK    9/16/09,9:55

 41 46  0  0  0  0  0  0  0  0999 V2000
   -3.4727  -27.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851  -27.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080  -26.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009  -25.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824  -26.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830  -26.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556  -25.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053  -26.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785  -25.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818  -26.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592  -26.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659  -26.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508  -27.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508  -25.9176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355  -26.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329  -26.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436  -27.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572  -26.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557  -26.1711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445  -25.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434  -24.9378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573  -24.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701  -24.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836  -24.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0984  -24.9378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0963  -23.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9492  -22.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286  -22.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186  -22.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664  -23.6941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924  -24.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3801  -24.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572  -25.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641  -25.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  3  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 24 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 25 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 12  1  0  0  0  0 
 30 31  1  0  0  0  0 
  5  7  1  6  0  0  0 
 31 32  2  0  0  0  0 
  2  3  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  2  0  0  0  0 
  7  8  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
  3  4  1  0  0  0  0 
 33 37  1  0  0  0  0 
  9 38  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41  9  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.00436480540245

><pIC50 value against TTDS00249>
7.49485002168009

$$$$

  SciTegic03161210572D

 39 42  0  0  0  0            999 V2000
    2.8588   -7.1714    0.0000 C   0  0
    3.2686   -7.8901    0.0000 C   0  0
    4.0941   -7.8936    0.0000 C   0  0
    4.5107   -7.1791    0.0000 C   0  0
    4.0959   -6.4596    0.0000 C   0  0
    3.2717   -6.4597    0.0000 C   0  0
    4.5035   -8.6098    0.0000 Cl  0  0
    5.3357   -7.1811    0.0000 O   0  0
    5.7500   -6.4676    0.0000 C   0  0
    6.5750   -6.4696    0.0000 C   0  0
    2.0338   -7.1683    0.0000 N   0  0
    1.6186   -7.8812    0.0000 C   0  0
    0.7946   -7.8734    0.0000 C   0  0
    0.3795   -8.5855    0.0000 C   0  0
    0.8207   -9.3337    0.0000 N   0  0
    1.6186   -9.3029    0.0000 C   0  0
    1.9675   -8.5903    0.0000 N   0  0
    6.9824   -7.1848    0.0000 C   0  0
    7.8066   -7.1872    0.0000 C   0  0
    8.2217   -6.4732    0.0000 C   0  0
    7.8065   -5.7553    0.0000 C   0  0
    6.9836   -5.7565    0.0000 C   0  0
   -0.4455   -8.5820    0.0000 C   0  0
    0.3870   -7.1561    0.0000 C   0  0
   -0.0228   -6.4394    0.0000 C   0  0
    8.2171   -7.9029    0.0000 F   0  0
   -0.4320   -5.7231    0.0000 C   0  0
   -1.2570   -5.7194    0.0000 O   0  0
   -1.6727   -6.4320    0.0000 C   0  0
   -2.4960   -6.4232    0.0000 C   0  0
   -2.9116   -7.1350    0.0000 C   0  0
   -2.5023   -7.8523    0.0000 C   0  0
   -1.6730   -7.8534    0.0000 C   0  0
   -1.2611   -7.1410    0.0000 C   0  0
   -2.9170   -8.5655    0.0000 C   0  0
   -3.7420   -8.5629    0.0000 N   0  0
   -4.1523   -7.8471    0.0000 C   0  0
   -4.9772   -7.8445    0.0000 C   0  0
   -3.7375   -7.1339    0.0000 C   0  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 13 24  1  0
 11 12  1  0
 24 25  3  0
  6  1  1  0
 19 26  1  0
 12 13  2  0
 25 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  4  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
 17 12  1  0
 35 36  1  0
 36 37  1  0
 10 18  2  0
 37 38  1  0
  8  9  1  0
 37 39  1  0
M  END

><pIC50 value against TTDR00538>
7.06550154875643

><pIC50 value against TTDS00249>
6.88605664769316

$$$$

  SciTegic05161214222D

 24 27  0  0  0  0            999 V2000
   -4.2473   -6.8791    0.0000 C   0  0
   -4.2484   -7.7065    0.0000 C   0  0
   -3.5336   -8.1194    0.0000 C   0  0
   -2.8172   -7.7060    0.0000 C   0  0
   -2.8200   -6.8755    0.0000 C   0  0
   -3.5354   -6.4664    0.0000 C   0  0
   -2.1056   -8.1200    0.0000 C   0  0
   -2.1334   -8.9449    0.0000 N   0  0
   -1.3576   -9.2257    0.0000 N   0  0
   -0.8508   -8.5746    0.0000 C   0  0
   -1.3135   -7.8916    0.0000 C   0  0
   -0.0273   -8.6003    0.0000 C   0  0
    0.3607   -9.3296    0.0000 C   0  0
    1.1845   -9.3571    0.0000 C   0  0
    1.6212   -8.6562    0.0000 C   0  0
    1.2282   -7.9259    0.0000 C   0  0
    0.4056   -7.9020    0.0000 C   0  0
   -1.1335  -10.0198    0.0000 C   0  0
   -1.6402  -10.6708    0.0000 N   0  0
   -1.1777  -11.3540    0.0000 C   0  0
   -0.3850  -11.1251    0.0000 C   0  0
   -0.3578  -10.3006    0.0000 S   0  0
   -1.4584  -12.1297    0.0000 O   0  0
    2.4458   -8.6823    0.0000 Br  0  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
 15 24  1  0
M  END

><pIC50 value against TTDR00538>
5.86966623150499

><pIC50 value against TTDS00249>
5.51570016065321

$$$$

          11280715222D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.8917    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -2.9625    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5333   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.6542    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2500    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    0.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6833   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6750    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9458   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 13  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  9  2  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11  6  3  0     0  0
 12  2  1  0     0  0
 13 10  1  0     0  0
 14 16  1  0     0  0
 15 10  2  0     0  0
 16  3  1  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21  7  1  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
  8  3  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.69897000433602

><pIC50 value against TTDS00249>
5.69897000433602

$$$$

  SciTegic01161211263D

 44 51  0  0  0  0            999 V2000
    8.5861  -15.6750    0.0000 N   0  0
    8.5849  -16.5023    0.0000 C   0  0
    9.2997  -16.9152    0.0000 N   0  0
    9.2979  -15.2622    0.0000 C   0  0
   10.0133  -15.6713    0.0000 C   0  0
   10.0182  -16.5024    0.0000 C   0  0
   10.8101  -16.7546    0.0000 N   0  0
   11.2946  -16.0793    0.0000 N   0  0
   10.8022  -15.4100    0.0000 C   0  0
    9.2955  -14.4372    0.0000 N   0  0
   11.0503  -14.6283    0.0000 C   0  0
   11.8577  -14.4531    0.0000 C   0  0
   10.7426  -13.2369    0.0000 C   0  0
   10.4960  -14.0219    0.0000 C   0  0
   11.0673  -17.5354    0.0000 C   0  0  2  0  0  0
   10.5168  -18.1511    0.0000 C   0  0
   10.7733  -18.9314    0.0000 C   0  0
   11.5807  -19.1025    0.0000 C   0  0  2  0  0  0
   12.1313  -18.4868    0.0000 C   0  0
   11.8744  -17.7000    0.0000 C   0  0
   11.8365  -19.8811    0.0000 N   0  0
   11.2836  -20.4947    0.0000 C   0  0
   11.5371  -21.2760    0.0000 C   0  0
   12.3439  -21.4501    0.0000 N   0  0
   12.8968  -20.8365    0.0000 C   0  0
   12.6429  -20.0488    0.0000 C   0  0
   11.5522  -13.0571    0.0000 C   0  0
   12.1027  -13.6669    0.0000 C   0  0
   12.8528  -13.3317    0.0000 N   0  0
   12.7659  -12.5147    0.0000 C   0  0
   11.9620  -12.3451    0.0000 N   0  0
   13.3782  -11.9618    0.0000 C   0  0
   14.1632  -12.2156    0.0000 C   0  0
   14.3320  -13.0211    0.0000 C   0  0
   15.1162  -13.2750    0.0000 C   0  0
   15.7294  -12.7219    0.0000 C   0  0
   15.5533  -11.9115    0.0000 C   0  0
   14.7694  -11.6614    0.0000 C   0  0
   14.5926  -10.8555    0.0000 O   0  0
   15.2021  -10.2995    0.0000 C   0  0
   12.5975  -22.2352    0.0000 C   0  0
   12.0444  -22.8473    0.0000 C   0  0
   11.2626  -23.1015    0.0000 C   0  0
   11.8748  -23.6546    0.0000 C   0  0
 15  7  1  6
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
 16 17  1  0
 24 41  1  0
 17 18  1  0
 41 42  1  0
 43 42  1  0
 44 43  1  0
 42 44  1  0
 18 19  1  0
 19 20  1  0
M  END

><pIC50 value against TTDR00538>
7.04095860767891

><pIC50 value against TTDS00249>
7.88605664769316

$$$$

  SciTegic06011109532D

 35 38  0  0  0  0            999 V2000
    7.6284   -2.3257    0.0000 C   0  0
    7.6291   -3.1538    0.0000 C   0  0
    8.3461   -3.5634    0.0000 N   0  0
    9.0628   -3.1500    0.0000 C   0  0
    9.0580   -2.3188    0.0000 N   0  0
    8.3405   -1.9088    0.0000 C   0  0
    8.3361   -1.0826    0.0000 N   0  0
    9.0500   -0.6678    0.0000 C   0  0
    9.7638   -1.0784    0.0000 C   0  0
   10.4773   -0.6643    0.0000 C   0  0
   10.4734    0.1628    0.0000 C   0  0
    9.7500    0.5741    0.0000 C   0  0
    9.0395    0.1535    0.0000 C   0  0
   11.1954   -1.0719    0.0000 Cl  0  0
   11.1867    0.5828    0.0000 O   0  0
   11.9056    0.1723    0.0000 C   0  0
   12.6148    0.5922    0.0000 C   0  0
   13.3317    0.1792    0.0000 C   0  0
   14.0446    0.5984    0.0000 C   0  0
   14.0396    1.4255    0.0000 C   0  0
   13.3158    1.8317    0.0000 C   0  0
   12.6057    1.4143    0.0000 C   0  0
   14.7632    0.1875    0.0000 F   0  0
    6.9183   -3.5669    0.0000 C   0  0
    6.9150   -1.9171    0.0000 C   0  0
    6.2044   -2.3307    0.0000 N   0  0
    5.4910   -1.9220    0.0000 O   0  0
    4.7804   -2.3356    0.0000 C   0  0
    4.0670   -1.9270    0.0000 C   0  0
    3.3565   -2.3405    0.0000 N   0  0
    2.6467   -1.9299    0.0000 C   0  0
    1.9382   -2.3398    0.0000 C   0  0
    1.9368   -3.1624    0.0000 O   0  0
    2.6502   -3.5731    0.0000 C   0  0
    3.3648   -3.1615    0.0000 C   0  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 10 14  1  0
 29 30  1  0
 30 31  1  0
  6  7  1  0
 11 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDR00538>
7.16749108729376

><pIC50 value against TTDS00249>
6.13076828026902

$$$$

  CDK    9/16/09,9:56

 33 37  0  0  0  0  0  0  0  0999 V2000
   -5.3942   -1.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -1.9424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.6022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -2.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -0.8558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    0.3801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    2.8910    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    2.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -0.7363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.96257350205938

><pIC50 value against TTDS00249>
7.26760624017703

$$$$

  SciTegic06181209252D

 22 24  0  0  0  0            999 V2000
   -1.8187   -3.1875    0.0000 Br  0  0
    2.4682    0.1125    0.0000 O   0  0
    2.4682    1.7625    0.0000 O   0  0
   -0.3897    1.7625    0.0000 N   0  0
   -1.1042    0.5250    0.0000 N   0  0
   -0.3897   -0.7125    0.0000 N   0  0
    0.3248    0.5250    0.0000 C   0  0
    0.3248    1.3500    0.0000 C   0  0
   -0.3897    0.1125    0.0000 C   0  0
    1.7537    0.5250    0.0000 C   0  0
    1.7537    1.3500    0.0000 C   0  0
    1.0392    0.1125    0.0000 C   0  0
    1.0392    1.7625    0.0000 C   0  0
   -1.1042    1.3500    0.0000 C   0  0
   -1.1042   -1.1250    0.0000 C   0  0
   -1.1042   -1.9500    0.0000 C   0  0
   -1.8187   -0.7125    0.0000 C   0  0
   -1.8187   -2.3625    0.0000 C   0  0
   -2.5331   -1.1250    0.0000 C   0  0
   -2.5331   -1.9500    0.0000 C   0  0
    2.4682   -0.7125    0.0000 C   0  0
    2.4682    2.5875    0.0000 C   0  0
  1 18  1  0
  2 10  1  0
  2 21  1  0
  3 11  1  0
  3 22  1  0
  4  8  1  0
  4 14  2  0
  5  9  2  0
  5 14  1  0
  6  9  1  0
  6 15  1  0
  7  8  2  0
  7  9  1  0
  7 12  1  0
  8 13  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

><pIC50 value against TTDR00538>
11.2218487496164

><pIC50 value against TTDS00249>
7.15490195998574

$$$$

          11280715422D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -0.0708   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    2.8458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    2.0208    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6292    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    3.6208    0.0000 S   0  0  0  0  0  0           0  0  0
    2.7667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    3.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3500   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    0.3583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3417    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7833   -0.9000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2208   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0625   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7833   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11 17  1  0     0  0
 12  2  1  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 14  3  0     0  0
 17 29  1  0     0  0
 18  3  1  0     0  0
 19 21  1  0     0  0
 20 13  1  0     0  0
 21 23  2  0     0  0
 22  9  2  0     0  0
 23 12  1  0     0  0
 24  8  1  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 18  1  0     0  0
 28 20  2  0     0  0
 29 31  2  0     0  0
 30 19  1  0     0  0
 31 23  1  0     0  0
 32 34  1  0     0  0
 33 15  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
 15 10  1  0     0  0
 22  5  1  0     0  0
 17 19  2  0     0  0
 27 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.3767507096021

><pIC50 value against TTDS00249>
7.08092190762393

$$$$

          11280715422D 1   1.00000     0.00000     0

 46 51  0     0  0            999 V2000
    0.3542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2708   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5458   -0.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1708   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8333   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0625   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1708   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3208   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    0.5208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6167    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9958   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0792   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 17  2  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 21  2  0     0  0
 19 24  2  0     0  0
 20  7  2  0     0  0
 21  9  1  0     0  0
 22 27  1  0     0  0
 23 19  1  0     0  0
 24 15  1  0     0  0
 25 22  1  0     0  0
 26 14  2  0     0  0
 27 30  2  0     0  0
 28 19  1  0     0  0
 29 16  1  0     0  0
 30 21  1  0     0  0
 31 25  1  0     0  0
 32 12  1  0     0  0
 33 31  1  0     0  0
 34 36  2  0     0  0
 35 23  2  0     0  0
 36 24  1  0     0  0
 37 34  1  0     0  0
 38 28  1  0     0  0
 39 32  1  0     0  0
 40 33  2  0     0  0
 41 33  1  0     0  0
 42 38  2  0     0  0
 43 39  1  0     0  0
 44 40  1  0     0  0
 45 41  2  0     0  0
 46 45  1  0     0  0
 12  8  1  0     0  0
 20  4  1  0     0  0
 22 16  2  0     0  0
 37 28  2  0     0  0
 42 35  1  0     0  0
 46 44  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.00436480540245

><pIC50 value against TTDS00249>
5.94538694544311

$$$$

  CDK    9/16/09,10:0

 57 64  0  0  0  0  0  0  0  0999 V2000
   -5.6852  -14.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864  -15.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709  -15.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540  -15.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569  -14.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727  -13.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711  -16.2742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433  -13.7882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383  -15.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239  -15.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115  -16.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966  -16.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813  -16.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853  -15.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006  -15.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277  -15.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805  -15.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067  -14.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134  -14.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260  -14.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459  -14.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543  -14.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366  -13.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181  -13.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600  -16.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487  -16.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256  -17.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134  -17.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244  -17.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442  -16.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123  -17.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252  -14.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927  -18.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849  -18.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647  -19.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533  -19.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623  -19.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794  -18.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351  -20.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261  -21.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047  -22.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921  -22.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011  -21.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226  -20.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848  -17.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737  -18.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705  -23.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602  -23.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359  -24.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223  -24.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333  -24.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580  -23.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976  -25.5048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080  -26.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948  -25.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009  -25.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
  3  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 18 26  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 33  2  0  0  0  0 
 16 11  1  0  0  0  0 
 32 34  1  0  0  0  0 
  5  8  1  0  0  0  0 
 34 35  2  0  0  0  0 
 15 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  2  0  0  0  0 
 36 37  2  0  0  0  0 
 37 38  1  0  0  0  0 
  4  9  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 34  1  0  0  0  0 
 40 41  1  0  0  0  0 
 18 21  1  0  0  0  0 
 20 19  2  0  0  0  0 
 19 17  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 40 45  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 37 40  1  0  0  0  0 
  2  3  1  0  0  0  0 
 39 46  1  0  0  0  0 
 21 22  1  0  0  0  0 
 46 47  1  0  0  0  0 
 10 11  1  0  0  0  0 
 43 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 48 53  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 25 20  1  0  0  0  0 
 51 54  1  0  0  0  0 
  6  1  1  0  0  0  0 
 54 55  1  0  0  0  0 
 12 13  1  0  0  0  0 
 54 56  2  0  0  0  0 
 26 27  2  0  0  0  0 
 54 57  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.24412514432751

><pIC50 value against TTDS00249>
7.14266750356873

$$$$

  SciTegic01161211232D

 26 27  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.8926   -1.4991    0.0000 C   0  0
    4.9319   -2.0991    0.0000 N   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2995   -2.9981    0.0000 N   0  0
    2.6003   -3.7467    0.0000 C   0  0
    2.6056   -5.2467    0.0000 C   0  0
    3.9072   -5.9922    0.0000 C   0  0
    5.2037   -5.2377    0.0000 C   0  0
    5.1985   -3.7377    0.0000 C   0  0
    6.4941   -2.9802    0.0000 S   0  0
    6.4882   -1.7802    0.0000 C   0  0
    3.8969   -2.9922    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9072   -2.7019    0.0000 C   0  0
    8.9941   -1.4947    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 13  1  0
 11 21  2  0
 21  5  1  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
 24 25  1  0
M  END

><pIC50 value against TTDR00538>
6.11918640771921

><pIC50 value against TTDS00249>
6.11918640771921

$$$$

  SciTegic04151115542D

 36 40  0  0  0  0            999 V2000
   11.5652  -20.1791    0.0000 C   0  0
   11.5641  -21.0065    0.0000 C   0  0
   12.2789  -21.4194    0.0000 C   0  0
   12.2771  -19.7664    0.0000 C   0  0
   12.9925  -20.1755    0.0000 C   0  0
   12.9932  -21.0023    0.0000 C   0  0
   13.7085  -21.4133    0.0000 N   0  0
   14.4236  -20.9985    0.0000 C   0  0
   14.4188  -20.1686    0.0000 N   0  0
   13.7029  -19.7613    0.0000 C   0  0
   13.6985  -18.9364    0.0000 N   0  0
   14.4108  -18.5201    0.0000 C   0  0
   15.1228  -18.9322    0.0000 C   0  0
   15.8346  -18.5166    0.0000 C   0  0
   15.8307  -17.6907    0.0000 C   0  0
   15.1090  -17.2822    0.0000 C   0  0
   14.4002  -17.7002    0.0000 C   0  0
   16.5511  -18.9256    0.0000 Cl  0  0
   16.5424  -17.2735    0.0000 O   0  0
   17.2596  -17.6812    0.0000 C   0  0
   17.9713  -17.2640    0.0000 C   0  0
   18.6865  -17.6744    0.0000 C   0  0
   19.3978  -17.2579    0.0000 C   0  0
   19.3927  -16.4320    0.0000 C   0  0
   18.6705  -16.0244    0.0000 C   0  0
   17.9622  -16.4433    0.0000 C   0  0
   20.1147  -17.6660    0.0000 F   0  0
   10.9001  -19.6904    0.0000 C   0  0
   10.9012  -18.8654    0.0000 C   0  0
   10.1169  -18.6095    0.0000 C   0  0
    9.6311  -19.2763    0.0000 C   0  0
   10.1152  -19.9444    0.0000 S   0  0
    8.8061  -19.2753    0.0000 C   0  0
    8.3945  -18.5603    0.0000 O   0  0
    8.3927  -19.9892    0.0000 N   0  0
    7.5677  -19.9881    0.0000 O   0  0
 17 12  1  0
  5  4  2  0
 14 18  1  0
  8  9  1  0
 15 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 31 32  1  0
 12 13  2  0
  3  6  2  0
 29 30  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 28 29  2  0
 30 31  2  0
 32 28  1  0
  1 28  1  0
  1  2  2  0
 31 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  2  0
 33 35  1  0
 16 17  2  0
 35 36  1  0
M  END

><pIC50 value against TTDR00538>
8.65757731917779

><pIC50 value against TTDS00249>
8.45593195564972

$$$$

  SciTegic01161211253D

 30 32  0  0  0  0            999 V2000
   10.7900   -3.2138    0.0000 C   0  0
    9.9629   -3.2338    0.0000 C   0  0
    9.5685   -3.9590    0.0000 C   0  0
   10.0001   -4.6646    0.0000 C   0  0
   10.8303   -4.6404    0.0000 C   0  0
   11.2209   -3.9148    0.0000 C   0  0
   12.0456   -3.8912    0.0000 C   0  0
   12.4375   -3.1652    0.0000 C   0  0
   13.2621   -3.1416    0.0000 C   0  0
   13.6540   -2.4156    0.0000 O   0  0
   13.6949   -3.8440    0.0000 O   0  0
   14.4787   -2.3920    0.0000 C   0  0
   14.9114   -3.0944    0.0000 C   0  0
   15.7361   -3.0707    0.0000 N   0  0
   16.2404   -3.7209    0.0000 C   0  0
   17.0174   -3.4436    0.0000 C   0  0
   16.9938   -2.6189    0.0000 N   0  0
   16.2022   -2.3865    0.0000 C   0  0
   15.9243   -1.6097    0.0000 C   0  0
   16.0091   -4.5128    0.0000 N   0  3
   15.2084   -4.7091    0.0000 O   0  5
   16.5801   -5.1097    0.0000 O   0  0
    8.7438   -3.9799    0.0000 O   0  0
    8.3132   -3.2762    0.0000 C   0  0
    7.4885   -3.2971    0.0000 C   0  0
    7.0613   -2.5916    0.0000 C   0  0
    6.2374   -2.6121    0.0000 C   0  0
    5.8423   -3.3374    0.0000 C   0  0
    6.2773   -4.0434    0.0000 C   0  0
    7.0999   -4.0194    0.0000 C   0  0
  6  7  1  0
 15 16  2  0
  3  4  2  0
  7  8  2  0
 14 15  1  0
 16 17  1  0
 18 14  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 15 20  1  0
  9 10  1  0
  2  3  1  0
 20 21  1  0
 20 22  2  0
  9 11  2  0
  3 23  1  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 17 18  2  0
 29 30  2  0
 30 25  1  0
M  CHG  2  20   1  21  -1
M  END

><pIC50 value against TTDR00538>
5.89619627904404

><pIC50 value against TTDS00249>
5.46092390120722

$$$$

          11280715132D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.2417   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    0.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4708   -0.3042    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3708   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4458   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9583    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.1208    0.0000 Br  0  0  0  0  0  0           0  0  0
   -4.0458   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3708   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  5  3  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7 19  1  0     0  0
  8 12  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17  8  2  0     0  0
 18  7  1  0     0  0
 19  4  1  0     0  0
 20  9  2  0     0  0
 21 16  1  0     0  0
 22 14  2  0     0  0
 23 21  1  0     0  0
 24  7  1  0     0  0
 25 24  1  0     0  0
 26 29  1  0     0  0
 27 28  2  0     0  0
 28 15  1  0     0  0
 29 18  1  0     0  0
 30 18  1  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 11  9  1  0     0  0
 22 20  1  0     0  0
 31 21  2  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.18708664335714

><pIC50 value against TTDS00249>
6.93181413825384

$$$$

          11280715542D 1   1.00000     0.00000     0

 48 53  0     0  0            999 V2000
    1.0523   -6.8339    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6735   -6.1068    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1520   -6.0718    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5269   -5.3454    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3524   -5.3104    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3899   -6.1328    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3177   -4.4811    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1797   -5.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9018   -7.5261    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9008   -8.3533    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6151   -8.7661    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6134   -7.1134    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3282   -7.5228    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3288   -8.3492    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0436   -8.7602    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7585   -8.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7539   -7.5161    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0384   -7.1089    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0342   -6.2840    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7466   -5.8678    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4603   -6.2767    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1721   -5.8612    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1684   -5.0354    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4468   -4.6267    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7380   -5.0445    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8803   -4.6183    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5974   -5.0263    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3091   -4.6092    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0240   -5.0197    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7353   -4.6033    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7304   -3.7775    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0083   -3.3697    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3000   -3.7885    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1872   -7.1139    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1005   -6.2936    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2933   -6.1224    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8811   -6.8370    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4334   -7.4498    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8885   -6.2705    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2995   -5.5551    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4802   -6.9873    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6049   -6.6797    0.0000 F   0  0  0  0  0  0           0  0  0
   12.4522   -5.0116    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5566   -4.5344    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3832   -4.4946    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8318   -5.1919    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4480   -5.9306    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6227   -5.9668    0.0000 C   0  0  0  0  0  0           0  0  0
 23 24  2  0     0  0
 12  9  2  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  1  2  1  0     0  0
 23 26  1  0     0  0
  5  7  2  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  3  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  5  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 17  2  0     0  0
  9 34  1  0     0  0
 34 35  2  0     0  0
  4  5  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  9 10  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 37  1  1  0     0  0
 18 19  1  0     0  0
 22 39  1  0     0  0
  2  3  1  0     0  0
 39 40  1  0     0  0
 19 20  1  0     0  0
 39 41  1  0     0  0
 10 11  2  0     0  0
 39 42  1  0     0  0
 20 21  1  0     0  0
 30 43  1  0     0  0
 11 14  1  0     0  0
  8 44  2  0     0  0
 21 22  2  0     0  0
 44 45  1  0     0  0
  5  6  2  0     0  0
 45 46  2  0     0  0
 22 23  1  0     0  0
 46 47  1  0     0  0
 13 12  1  0     0  0
 47 48  2  0     0  0
 48  8  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.72124639904717

><pIC50 value against TTDS00249>
7.52287874528034

$$$$

          08180812472D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   11.7695   -9.7716    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4885   -9.3591    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4885   -8.5296    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7695   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0550   -9.3591    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0550   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2617   -8.2672    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7713   -8.9420    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2617   -9.6169    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7703   -7.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4852   -6.8758    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1981   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1947   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4832   -6.0552    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9138   -6.0547    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9090   -6.8784    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6908   -7.1377    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1790   -6.4741    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6988   -5.8049    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0068   -7.4825    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5589   -6.8694    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1999   -7.3109    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9463   -8.9420    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4575   -8.2770    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6728   -8.5319    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6728   -9.3569    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4575   -9.6118    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0055   -9.8419    0.0000 C   0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
  5  1  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
  7 20  1  0     0  0
  3  4  2  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 20 22  1  0     0  0
  5  6  1  0     0  0
  8 23  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 16  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  6  4  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDS00249>
6.30102999566398

$$$$

  SciTegic05231210502D

 39 44  0  0  1  0            999 V2000
    5.9065   -0.2510    0.0000 O   0  0
    5.1528    0.0845    0.0000 C   0  0
    5.0666    0.9050    0.0000 O   0  0
    5.7340    1.3899    0.0000 C   0  0  1  0  0  0
    5.7340    2.2149    0.0000 C   0  0
    6.5187    2.4699    0.0000 N   0  0
    7.0036    1.8024    0.0000 C   0  0  1  0  0  0
    6.5187    1.1350    0.0000 C   0  0
    7.8286    1.8024    0.0000 C   0  0
    8.6536    1.8024    0.0000 C   0  0
    9.4786    1.8024    0.0000 C   0  0
    9.9635    2.4699    0.0000 C   0  0
   10.7481    2.2149    0.0000 C   0  0
   11.4626    2.6274    0.0000 N   0  0
   12.1771    2.2149    0.0000 C   0  0
   12.1771    1.3899    0.0000 N   0  0
   11.4626    0.9774    0.0000 C   0  0
   11.4626    0.1524    0.0000 N   0  0
   12.1771   -0.2601    0.0000 C   0  0
   12.8915    0.1524    0.0000 C   0  0
   13.6060   -0.2601    0.0000 C   0  0
   13.6060   -1.0851    0.0000 C   0  0
   14.3205   -1.4976    0.0000 C   0  0
   14.3205   -2.3226    0.0000 C   0  0
   15.0350   -2.7351    0.0000 C   0  0
   15.0350   -3.5601    0.0000 C   0  0
   14.3205   -3.9726    0.0000 C   0  0
   13.6060   -3.5601    0.0000 C   0  0
   13.6060   -2.7351    0.0000 C   0  0
   12.8915   -1.4976    0.0000 C   0  0
   12.1771   -1.0851    0.0000 C   0  0
   10.7481    1.3899    0.0000 C   0  0
    9.9635    1.1350    0.0000 S   0  0
    4.4854   -0.4004    0.0000 N   0  0
    4.5716   -1.2209    0.0000 C   0  0
    3.9042   -1.7058    0.0000 C   0  0
    3.1505   -1.3702    0.0000 O   0  0
    3.0643   -0.5497    0.0000 C   0  0
    3.7317   -0.0648    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  7  9  1  6
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 24 29  1  0
 22 30  1  0
 30 31  2  0
 19 31  1  0
 17 32  2  0
 13 32  1  0
 32 33  1  0
 11 33  1  0
  2 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
M  END

><pIC50 value against TTDR00538>
6.61978875828839

><pIC50 value against TTDS00249>
7.22184874961636

$$$$

  CDK    9/16/09,9:56

 39 43  0  0  0  0  0  0  0  0999 V2000
   -4.7341   -8.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499   -8.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -8.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521   -7.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -7.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -8.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -8.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -8.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -7.4825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -7.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -8.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -8.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -8.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -7.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -7.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -6.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -6.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -6.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -6.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -4.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -3.9893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -4.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008   -5.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -5.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -6.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -7.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239   -7.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -7.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -6.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567   -7.6166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -7.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -6.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1322   -6.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -6.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117   -5.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 34  1  6  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  2  0  0  0  0 
 16 17  1  0  0  0  0 
 35 37  1  0  0  0  0 
  8  9  2  0  0  0  0 
 37 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.85078088734462

><pIC50 value against TTDS00249>
6.86966623150499

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
    3.3777    2.2834    0.0000 C   0  0
    3.3766    1.4560    0.0000 C   0  0
    4.0914    1.0431    0.0000 C   0  0
    4.8078    1.4565    0.0000 C   0  0
    4.8050    2.2870    0.0000 C   0  0
    4.0896    2.6961    0.0000 C   0  0
    5.5194    1.0425    0.0000 C   0  0
    5.4916    0.2176    0.0000 N   0  0
    6.2674   -0.0632    0.0000 N   0  0
    6.7742    0.5879    0.0000 C   0  0
    6.3115    1.2709    0.0000 C   0  0
    7.5977    0.5622    0.0000 C   0  0
    7.9857   -0.1671    0.0000 C   0  0
    8.8095   -0.1946    0.0000 C   0  0
    9.2462    0.5063    0.0000 C   0  0
    8.8532    1.2366    0.0000 C   0  0
    8.0306    1.2605    0.0000 C   0  0
    6.4915   -0.8573    0.0000 C   0  0
    5.9848   -1.5083    0.0000 N   0  0
    6.4473   -2.1915    0.0000 C   0  0
    7.2400   -1.9626    0.0000 C   0  0
    7.2672   -1.1381    0.0000 S   0  0
    6.1666   -2.9672    0.0000 O   0  0
    2.6632    2.6957    0.0000 C   0  0
   10.0708    0.4802    0.0000 F   0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.69680394257951

><pIC50 value against TTDS00249>
5.45222529461218

$$$$

  SciTegic02291217272D

 34 37  0  0  0  0            999 V2000
   13.0124   -1.8252    0.0000 N   0  0
   13.0112   -2.6526    0.0000 C   0  0
   13.7261   -3.0655    0.0000 N   0  0
   14.4426   -2.6522    0.0000 C   0  0
   14.4397   -1.8215    0.0000 C   0  0
   13.7243   -1.4123    0.0000 C   0  0
   13.7219   -0.5873    0.0000 N   0  0
   15.1578   -3.0635    0.0000 O   0  0
   15.8717   -2.6499    0.0000 C   0  0
   16.5835   -3.0617    0.0000 C   0  0
   17.2969   -2.6488    0.0000 C   0  0
   17.2961   -1.8228    0.0000 C   0  0
   16.5758   -1.4115    0.0000 C   0  0
   15.8654   -1.8269    0.0000 C   0  0
   13.0061   -0.1768    0.0000 C   0  0
   13.0070    0.6475    0.0000 C   0  0
   12.2920    1.0578    0.0000 C   0  0
   11.5778    0.6431    0.0000 C   0  0
   11.5829   -0.1862    0.0000 C   0  0
   12.2983   -0.5929    0.0000 C   0  0
   10.8710   -0.6035    0.0000 Cl  0  0
   10.8614    1.0525    0.0000 O   0  0
   10.8579    1.8776    0.0000 C   0  0
   11.5707    2.2932    0.0000 C   0  0
   12.2883    1.8814    0.0000 C   0  0
   13.0006    2.2963    0.0000 C   0  0
   12.9975    3.1222    0.0000 C   0  0
   12.2761    3.5316    0.0000 C   0  0
   11.5668    3.1142    0.0000 C   0  0
   13.7167    1.8865    0.0000 F   0  0
   16.5716   -0.5865    0.0000 N   0  0
   17.2841   -0.1703    0.0000 C   0  0
   17.2799    0.6548    0.0000 O   0  0
   18.0007   -0.5792    0.0000 C   0  0
  4  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 15 16  2  0
 32 34  1  0
M  END

><pIC50 value against TTDR00538>
6.96657624451305

><pIC50 value against TTDS00249>
6.86966623150499

$$$$

  SciTegic04151115542D

 25 28  0  0  0  0            999 V2000
   10.2076   -9.5906    0.0000 N   0  0
   10.9231   -9.1777    0.0000 C   0  0
   10.9202   -8.3482    0.0000 N   0  0
   10.2058   -7.9396    0.0000 C   0  0
    9.4936   -9.1781    0.0000 N   0  0
    9.4903   -8.3503    0.0000 C   0  0
    8.7027   -8.0975    0.0000 C   0  0
    8.2180   -8.7694    0.0000 C   0  0
    8.7075   -9.4371    0.0000 C   0  0
   10.2051   -7.1157    0.0000 N   0  0
   10.9183   -6.7031    0.0000 C   0  0
    8.2994   -7.3790    0.0000 C   0  0
    7.4738   -7.3740    0.0000 N   0  0
    7.0667   -6.6548    0.0000 C   0  0
    6.2449   -6.6479    0.0000 C   0  0
    5.8239   -7.3583    0.0000 C   0  0
    6.2310   -8.0774    0.0000 C   0  0
    7.0591   -8.0862    0.0000 C   0  0
    4.9999   -7.3501    0.0000 N   0  0
   11.6296   -7.1149    0.0000 C   0  0
   12.3422   -6.7030    0.0000 C   0  0
   12.3420   -5.8781    0.0000 C   0  0
   11.6232   -5.4670    0.0000 C   0  0
   10.9133   -5.8811    0.0000 C   0  0
   11.6196   -4.6429    0.0000 Cl  0  0
  7 12  1  0
  5  1  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 11 20  2  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 11  1  0
  1  2  2  0
 23 25  1  0
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00249>
8.39794000867204

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -1.2931  -24.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2943  -25.8148    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5794  -26.2277    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5812  -24.5747    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1341  -24.9838    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1349  -25.8107    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8502  -26.2216    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5652  -25.8069    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5605  -24.9769    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8446  -24.5697    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8402  -23.7447    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5525  -23.3284    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2681  -23.7426    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9799  -23.3270    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9760  -22.5011    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2543  -22.0926    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5455  -22.5106    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0077  -24.5751    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7220  -24.9878    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4366  -24.5755    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7218  -25.8128    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1542  -24.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2470  -21.2676    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6877  -22.0839    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.8692  -23.7510    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8703  -22.9260    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5854  -22.5145    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.5822  -21.6906    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2986  -21.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0156  -21.6892    0.0000 O   0  0  0  0  0  0           0  0  0
   -7.0147  -22.5151    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2969  -22.9311    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.82390874094432

><pIC50 value against TTDS00249>
9.30102999566398

$$$$

          11280715522D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -4.3473    2.8709    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3484    2.0435    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6336    1.6306    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9172    2.0440    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9200    2.8745    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6354    3.2836    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2020    1.6326    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0632    1.6316    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4882    2.0462    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7731    1.6348    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7765    0.8114    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0622    0.4001    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6526    0.8138    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6486    1.6431    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0662    2.0506    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4916    0.4000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3683    0.4034    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3707   -0.4216    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6558   -0.8341    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6579   -1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3741   -2.0696    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0842   -0.8277    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0891   -1.6482    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7961   -0.4109    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5083    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2208    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375    0.0133    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6495    0.4293    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6453    1.2556    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9232    1.6641    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2142    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3661    0.0205    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0784    0.4366    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7950    0.0277    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0742    1.2616    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5073    0.4438    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2239    0.0350    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9363    0.4511    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6528    0.0422    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9321    1.2761    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6570   -0.7828    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 10  1  0     0  0
 28 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
 11 16  1  0     0  0
 33 34  1  0     0  0
  2  8  1  0     0  0
 33 35  2  0     0  0
 13 17  1  0     0  0
 34 36  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
 38 39  1  0     0  0
 18 19  1  0     0  0
 38 40  2  0     0  0
  4  5  1  0     0  0
 39 41  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.50863830616573

><pIC50 value against TTDS00249>
7.53760200210104

$$$$

  CDK    9/16/09,9:50

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.3486   -1.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7787   -2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4866   -0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4834   -0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938   -2.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0580   -0.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423    0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3432    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074   -0.1409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    1.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943    2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720    3.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026   -1.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  4  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
  7 26  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.38721614328026

><pIC50 value against TTDS00249>
6.11013827874181

$$$$

  SciTegic01161211233D

 40 45  0  0  0  0            999 V2000
    3.7497   -6.1319    0.0000 N   0  0
    4.4662   -5.7185    0.0000 C   0  0
    4.4633   -4.8880    0.0000 N   0  0
    3.7479   -4.4789    0.0000 C   0  0
    3.0349   -5.7190    0.0000 C   0  0
    3.0362   -4.8901    0.0000 C   0  0
    2.2482   -4.6327    0.0000 S   0  0
    1.7599   -5.3026    0.0000 C   0  0
    2.2462   -5.9739    0.0000 C   0  0
    3.7461   -3.6539    0.0000 N   0  0
    0.9349   -5.3014    0.0000 C   0  0
    0.1083   -5.2958    0.0000 C   0  0
   -0.7166   -5.2902    0.0000 C   0  0  2  0  0  0
   -1.1984   -4.6149    0.0000 C   0  0
   -1.9847   -4.8646    0.0000 C   0  0  2  0  0  0
   -1.9903   -5.6896    0.0000 C   0  0
   -1.2074   -5.9497    0.0000 N   0  0
   -2.6955   -4.4458    0.0000 O   0  0
   -2.6886   -3.6208    0.0000 C   0  0
   -3.3996   -3.2024    0.0000 N   0  0
   -1.9707   -3.2143    0.0000 O   0  0
   -3.3911   -2.3755    0.0000 C   0  0
   -4.0980   -1.9572    0.0000 C   0  0
   -4.8183   -2.3602    0.0000 O   0  0
   -4.8272   -3.1861    0.0000 C   0  0
   -4.1158   -3.6090    0.0000 C   0  0
    4.4597   -3.2398    0.0000 C   0  0
    5.1719   -3.6537    0.0000 C   0  0
    5.8850   -3.2403    0.0000 C   0  0
    5.8837   -2.4144    0.0000 C   0  0
    5.1633   -2.0037    0.0000 C   0  0
    4.4531   -2.4194    0.0000 C   0  0
    6.6002   -3.6516    0.0000 Cl  0  0
    6.5967   -1.9994    0.0000 O   0  0
    7.3137   -2.4093    0.0000 C   0  0
    7.3126   -3.2344    0.0000 N   0  0
    8.0971   -3.4905    0.0000 O   0  0
    8.5830   -2.8235    0.0000 C   0  0
    8.0988   -2.1554    0.0000 C   0  0
    9.4080   -2.8245    0.0000 C   0  0
 18 19  1  0
  9  5  1  0
 20 19  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 13 14  1  0
 28 29  1  0
  2  3  1  0
 29 30  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
  6  7  1  0
 29 33  1  0
 14 15  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  7  8  1  0
 15 18  1  6
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 35  1  0
  8  9  2  0
 38 40  1  0
M  END

><pIC50 value against TTDR00538>
6.39794000867204

><pIC50 value against TTDS00249>
6.43179827593301

$$$$

  SciTegic01161211273D

 40 46  0  0  0  0            999 V2000
    3.6569  -17.7125    0.0000 N   0  0
    3.6557  -18.5398    0.0000 C   0  0
    4.3706  -18.9527    0.0000 N   0  0
    4.3688  -17.2997    0.0000 C   0  0
    5.0841  -17.7088    0.0000 C   0  0
    5.0890  -18.5399    0.0000 C   0  0
    5.8809  -18.7921    0.0000 N   0  0
    6.3655  -18.1168    0.0000 N   0  0
    5.8730  -17.4475    0.0000 C   0  0
    4.3663  -16.4747    0.0000 N   0  0
    6.1212  -16.6658    0.0000 C   0  0
    6.9285  -16.4906    0.0000 C   0  0
    5.8135  -15.2744    0.0000 C   0  0
    5.5668  -16.0594    0.0000 C   0  0
    6.1382  -19.5729    0.0000 C   0  0  2  0  0  0
    5.5876  -20.1886    0.0000 C   0  0
    5.8441  -20.9689    0.0000 C   0  0
    6.6515  -21.1400    0.0000 C   0  0  2  0  0  0
    7.2021  -20.5243    0.0000 C   0  0
    6.9452  -19.7375    0.0000 C   0  0
    6.9073  -21.9186    0.0000 N   0  0
    6.3544  -22.5322    0.0000 C   0  0
    6.6080  -23.3135    0.0000 C   0  0
    7.4147  -23.4876    0.0000 N   0  0
    7.9676  -22.8740    0.0000 C   0  0
    7.7137  -22.0863    0.0000 C   0  0
    6.6230  -15.0946    0.0000 C   0  0
    7.1736  -15.7044    0.0000 C   0  0
    7.9237  -15.3692    0.0000 N   0  0
    7.8367  -14.5522    0.0000 C   0  0
    7.0329  -14.3826    0.0000 N   0  0
    8.4490  -13.9993    0.0000 C   0  0
    9.2340  -14.2531    0.0000 C   0  0
    9.4029  -15.0586    0.0000 C   0  0
   10.1870  -15.3125    0.0000 C   0  0
   10.8003  -14.7594    0.0000 C   0  0
   10.6241  -13.9490    0.0000 C   0  0
    9.8402  -13.6989    0.0000 C   0  0
    9.6635  -12.8930    0.0000 O   0  0
   10.2730  -12.3370    0.0000 C   0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15  7  1  6
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
M  END

><pIC50 value against TTDR00538>
6.47495519296316

><pIC50 value against TTDS00249>
7.35654732351381

$$$$

          11280715212D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    2.8042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5125   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2500   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3292    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -1.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6250    1.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5167   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5458   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 23  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 14  2  0     0  0
 23 25  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26 29  1  0     0  0
 27 19  1  0     0  0
 28 12  1  0     0  0
 29 21  1  0     0  0
 30 26  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
  8 12  1  0     0  0
  4 17  1  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.72

><pIC50 value against TTDS00249>
5.10790539730952

$$$$

  SciTegic04151115542D

 26 29  0  0  0  0            999 V2000
    1.6643  -16.7319    0.0000 N   0  0
    2.3798  -16.3192    0.0000 C   0  0
    2.3771  -15.4896    0.0000 N   0  0
    1.6625  -15.0810    0.0000 C   0  0
    0.9504  -16.3196    0.0000 N   0  0
    0.9470  -15.4917    0.0000 C   0  0
    0.1593  -15.2389    0.0000 C   0  0
   -0.3253  -15.9109    0.0000 C   0  0
    0.1641  -16.5785    0.0000 C   0  0
    1.6618  -14.2570    0.0000 N   0  0
    2.3752  -13.8444    0.0000 C   0  0
   -0.2440  -14.5204    0.0000 C   0  0
   -1.0695  -14.5153    0.0000 N   0  0
   -1.4767  -13.7961    0.0000 C   0  0
   -2.2985  -13.7891    0.0000 C   0  0
   -2.7195  -14.4996    0.0000 C   0  0
   -2.3123  -15.2188    0.0000 C   0  0
   -1.4843  -15.2276    0.0000 C   0  0
   -3.5434  -14.4914    0.0000 N   0  0
    3.0863  -14.2562    0.0000 C   0  0
    3.7991  -13.8443    0.0000 C   0  0
    3.7988  -13.0195    0.0000 C   0  0
    3.0799  -12.6083    0.0000 C   0  0
    2.3701  -13.0224    0.0000 C   0  0
    3.0763  -11.7843    0.0000 Cl  0  0
    4.5128  -14.2561    0.0000 Cl  0  0
  5  1  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 11 20  2  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 11  1  0
  1  2  2  0
 23 25  1  0
  7 12  1  0
 21 26  1  0
M  END

><pIC50 value against TTDR00538>
6.88605664769316

><pIC50 value against TTDS00249>
7.46852108295774

$$$$

          11280715512D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    7.6402  -10.9416    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6391  -11.7690    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3539  -12.1819    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0703  -11.7685    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0675  -10.9380    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3521  -10.5289    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7855  -12.1799    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9243  -12.1809    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4993  -11.7663    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2144  -12.1777    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2110  -13.0011    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9253  -13.4124    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6401  -12.9987    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6361  -12.1694    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9213  -11.7619    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4959  -13.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.3558  -13.4091    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3582  -14.2341    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6433  -14.6466    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6454  -15.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3616  -15.8821    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0717  -14.6402    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0766  -15.4607    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7836  -14.2234    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4958  -13.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2083  -13.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9250  -13.7992    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6370  -13.3832    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6328  -12.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9107  -12.1484    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2017  -12.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9032  -11.3234    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 11 16  1  0     0  0
  2  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 10  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.3767507096021

><pIC50 value against TTDS00249>
7.35654732351381

$$$$

  SciTegic06141115222D

 43 48  0  0  0  0            999 V2000
    4.4266   -5.4662    0.0000 C   0  0
    4.4208   -4.6411    0.0000 N   0  0
    6.6618   -7.3940    0.0000 C   0  0
    6.2812   -8.1345    0.0000 C   0  0
    6.7318   -8.8321    0.0000 C   0  0
    7.4886   -7.3507    0.0000 C   0  0
    7.9411   -8.0454    0.0000 C   0  0
    7.5624   -8.7861    0.0000 C   0  0
    8.0144   -9.4823    0.0000 N   0  0
    8.8449   -9.4390    0.0000 C   0  0
    9.2215   -8.6937    0.0000 N   0  0
    8.7672   -8.0006    0.0000 C   0  0
    9.1421   -7.2596    0.0000 N   0  0
    9.9713   -7.2136    0.0000 C   0  0
   10.4230   -7.9074    0.0000 C   0  0
   11.2514   -7.8619    0.0000 C   0  0
   11.6270   -7.1204    0.0000 C   0  0
   11.1681   -6.4231    0.0000 C   0  0
   10.3413   -6.4721    0.0000 C   0  0
   12.4561   -7.0733    0.0000 O   0  0
   12.9113   -7.7678    0.0000 C   0  0
   13.7404   -7.7208    0.0000 C   0  0
   14.1924   -8.4164    0.0000 C   0  0
   15.0207   -8.3699    0.0000 C   0  0
   15.3954   -7.6278    0.0000 C   0  0
   14.9355   -6.9312    0.0000 C   0  0
   14.1087   -6.9813    0.0000 C   0  0
    6.2107   -6.6967    0.0000 C   0  0
    6.5094   -5.9220    0.0000 C   0  0
    5.8650   -5.3984    0.0000 C   0  0
    5.1677   -5.8494    0.0000 C   0  0
    5.3814   -6.6519    0.0000 O   0  0
   15.4756   -9.0646    0.0000 F   0  0
    5.1352   -4.2192    0.0000 C   0  0
    5.1315   -3.3976    0.0000 C   0  0
    4.4158   -2.9861    0.0000 S   0  3
    3.7021   -3.4024    0.0000 C   0  0
    3.7043   -4.2303    0.0000 C   0  0
    4.4131   -2.1556    0.0000 O   0  5
   11.7054   -8.5572    0.0000 C   0  0
   12.1544   -9.2523    0.0000 F   0  0
   12.4018   -8.1049    0.0000 F   0  0
   11.0105   -9.0120    0.0000 F   0  0
 20 21  1  0
 10 11  2  0
 21 22  1  0
  7  6  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
 12  7  2  0
 24 25  2  0
  6  3  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
  3  4  1  0
  3 28  1  0
 28 29  2  0
 13 14  1  0
 14 15  2  0
  7  8  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
 31  1  1  0
 15 16  1  0
 24 33  1  0
  2 34  1  0
  4  5  2  0
 16 17  2  0
  8  9  2  0
 17 18  1  0
  5  8  1  0
  2 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 18 19  2  0
 36 39  1  0
 19 14  1  0
 16 40  1  0
  9 10  1  0
 40 41  1  0
 17 20  1  0
 40 42  1  0
  1  2  1  0
 40 43  1  0
M  CHG  2  36   1  39  -1
M  END

><pIC50 value against TTDR00538>
7.05060999335509

><pIC50 value against TTDS00249>
6.85078088734462

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   13.2097  -29.1832    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2097  -27.8493    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7227  -28.5162    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9536  -27.0636    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9913  -28.1054    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9913  -28.9271    0.0000 N   0  0  3  0  0  0           0  0  0
   14.7084  -29.3422    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4215  -28.9271    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4215  -28.1054    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7084  -27.6904    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7084  -26.8686    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4215  -26.4536    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1345  -26.8686    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1345  -25.2168    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4214  -25.6318    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8476  -25.6318    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8476  -26.4536    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6333  -26.7097    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1161  -26.0427    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6333  -25.3757    0.0000 N   0  0  3  0  0  0           0  0  0
   17.8852  -24.5900    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7000  -24.4616    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2220  -25.1014    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0368  -24.9730    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3295  -24.2049    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8115  -23.5652    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9967  -23.6935    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5548  -25.6127    0.0000 F   0  0  0  0  0  0           0  0  0
   12.1466  -26.8919    0.0000 N   0  0  3  0  0  0           0  0  0
   11.8928  -26.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0896  -25.9354    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5340  -26.5458    0.0000 N   0  0  3  0  0  0           0  0  0
   10.7872  -27.3321    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5960  -27.5079    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7310  -26.3718    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
  5  2  2  0     0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  2  4  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.76955107862173

><pIC50 value against TTDS00249>
6.92081875395237

$$$$

  SciTegic06011109532D

 37 40  0  0  0  0            999 V2000
    1.5855   -8.4859    0.0000 C   0  0
    1.5863   -9.3154    0.0000 C   0  0
    2.3045   -9.7257    0.0000 N   0  0
    3.0225   -9.3116    0.0000 C   0  0
    3.0178   -8.4789    0.0000 N   0  0
    2.2364   -8.0683    0.0000 C   0  0
    2.2945   -7.2404    0.0000 N   0  0
    3.0098   -6.8249    0.0000 C   0  0
    3.7247   -7.2364    0.0000 C   0  0
    4.4394   -6.8215    0.0000 C   0  0
    4.4355   -5.9928    0.0000 C   0  0
    3.7110   -5.5809    0.0000 C   0  0
    2.9993   -6.0023    0.0000 C   0  0
    5.1588   -7.2298    0.0000 Cl  0  0
    5.1502   -5.5721    0.0000 O   0  0
    5.8702   -5.9833    0.0000 C   0  0
    6.5808   -5.5627    0.0000 C   0  0
    7.2989   -5.9766    0.0000 C   0  0
    8.0130   -5.5566    0.0000 C   0  0
    8.0080   -4.7280    0.0000 C   0  0
    7.2829   -4.3211    0.0000 C   0  0
    6.5717   -4.7393    0.0000 C   0  0
    8.7330   -5.9682    0.0000 F   0  0
    0.8743   -9.7292    0.0000 C   0  0
    0.8709   -8.0766    0.0000 C   0  0
    0.1591   -8.4908    0.0000 C   0  0
   -0.5556   -8.0814    0.0000 C   0  0
    0.1619   -9.3143    0.0000 F   0  0
   -0.5585   -7.2578    0.0000 O   0  0
   -1.2674   -8.4958    0.0000 N   0  0
   -1.9821   -8.0864    0.0000 C   0  0
   -2.6939   -8.5006    0.0000 C   0  0
   -3.4085   -8.0913    0.0000 N   0  0
   -3.4989   -7.2708    0.0000 C   0  0
   -4.3050   -7.1022    0.0000 C   0  0
   -4.7144   -7.8170    0.0000 C   0  0
   -4.1611   -8.4269    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 26 28  1  0
  1  2  2  0
 27 29  2  0
 10 14  1  0
 27 30  1  0
  6  7  1  0
 30 31  1  0
 11 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00249>
7.72124639904717

$$$$

  SciTegic01161211262D

 41 47  0  0  0  0            999 V2000
   10.6621    2.8225    0.0000 C   0  0
   10.6610    1.9945    0.0000 N   0  0
   12.0905    2.8262    0.0000 C   0  0
   11.3746    3.2356    0.0000 N   0  0
   12.0934    1.9950    0.0000 C   0  0
   11.3793    1.5849    0.0000 C   0  0
   11.5486    0.7790    0.0000 N   0  0
   12.3675    0.6910    0.0000 N   0  0
   12.7040    1.4425    0.0000 C   0  0
   12.8040    3.2417    0.0000 N   0  0
   13.5268    1.4371    0.0000 C   0  0
   13.9346    0.7179    0.0000 C   0  0
   14.7647    2.1454    0.0000 C   0  0
   13.9412    2.1473    0.0000 C   0  0
   15.1775    1.4253    0.0000 C   0  0
   14.7585    0.7147    0.0000 C   0  0
   16.0617    0.4251    0.0000 C   0  0
   15.9829    1.2464    0.0000 N   0  0
   16.7730    0.0059    0.0000 C   0  0
   16.7655   -0.8197    0.0000 C   0  0
   16.0466   -1.2214    0.0000 C   0  0
   16.0388   -2.0463    0.0000 C   0  0
   16.7506   -2.4664    0.0000 C   0  0
   17.4717   -2.0557    0.0000 C   0  0
   17.4760   -1.2323    0.0000 C   0  0
   10.8428    0.3507    0.0000 C   0  0
   10.1190    0.7500    0.0000 C   0  0
    9.4153    0.3252    0.0000 C   0  0
    9.4291   -0.5007    0.0000 C   0  0  1  0  0  0
   10.1529   -0.9000    0.0000 C   0  0
   10.8628   -0.4735    0.0000 C   0  0
    8.7218   -0.9291    0.0000 C   0  0
    7.9996   -0.5271    0.0000 C   0  0
    7.2942   -0.9492    0.0000 C   0  0
    7.3049   -1.7752    0.0000 N   0  0
    8.0272   -2.1772    0.0000 C   0  0
    8.7388   -1.7533    0.0000 C   0  0
   15.3365   -0.8002    0.0000 O   0  0
   15.3462    0.0253    0.0000 N   0  0
   14.6167   -1.2046    0.0000 C   0  0
    6.5959   -2.1982    0.0000 C   0  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
  3 10  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
  2  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 12 16  1  0
 15 13  1  0
  5  3  1  0
 13 14  2  0
 14 11  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
  9 11  1  0
 15 16  2  0
  1  2  2  0
  3  4  2  0
  6  7  1  0
  7  8  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 29 32  1  1
  7 26  1  6
 16 39  1  0
 21 38  1  0
 39 17  1  0
 17 18  2  0
 38 40  1  0
 18 15  1  0
 35 41  1  0
M  END

><pIC50 value against TTDR00538>
7.23657200643706

><pIC50 value against TTDS00249>
7.26760624017703

$$$$

  SciTegic04151115542D

 26 29  0  0  0  0            999 V2000
    1.5563  -24.1868    0.0000 N   0  0
    2.2719  -23.7740    0.0000 C   0  0
    2.2690  -22.9444    0.0000 N   0  0
    1.5545  -22.5358    0.0000 C   0  0
    0.8423  -23.7744    0.0000 N   0  0
    0.8390  -22.9465    0.0000 C   0  0
    0.0511  -22.6937    0.0000 C   0  0
   -0.4336  -23.3657    0.0000 C   0  0
    0.0559  -24.0334    0.0000 C   0  0
    1.5538  -21.7118    0.0000 N   0  0
    2.2671  -21.2991    0.0000 C   0  0
    2.9783  -21.7110    0.0000 C   0  0
    2.9719  -20.0629    0.0000 C   0  0
    2.2621  -20.4771    0.0000 C   0  0
    3.6909  -20.4741    0.0000 C   0  0
    3.6945  -21.2948    0.0000 C   0  0
   -0.3522  -21.9751    0.0000 C   0  0
   -1.1778  -21.9701    0.0000 N   0  0
   -1.5849  -21.2507    0.0000 C   0  0
   -2.4069  -21.2438    0.0000 C   0  0
   -2.8279  -21.9544    0.0000 C   0  0
   -2.4208  -22.6736    0.0000 C   0  0
   -1.5925  -22.6824    0.0000 C   0  0
   -3.6519  -21.9462    0.0000 N   0  0
    4.4096  -21.7044    0.0000 C   0  0
    5.1190  -22.1158    0.0000 C   0  0
 12 16  1  0
  5  1  1  0
 15 13  1  0
  2  3  1  0
 13 14  2  0
 14 11  1  0
 15 16  2  0
  3  4  2  0
  6  7  2  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  6  1  0
  4 10  1  0
  5  6  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 11  1  0
 21 24  1  0
  1  2  2  0
 16 25  1  0
 11 12  2  0
 25 26  3  0
M  END

><pIC50 value against TTDR00538>
8

><pIC50 value against TTDS00249>
8.15490195998574

$$$$

  CDK    6/4/10,11:42

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.4306   -9.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318  -10.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169  -10.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005  -10.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -9.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   -9.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854  -10.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716  -10.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564  -10.8527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425  -10.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366  -10.6991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247  -10.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -9.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -9.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017   -8.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -9.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466  -10.8559    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  5 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2 17  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.04575749056067

><pIC50 value against TTDS00249>
6.3767507096021

$$$$

  SciTegic01161211233D

 39 44  0  0  0  0            999 V2000
    3.9242  -27.4367    0.0000 N   0  0
    4.6406  -27.0235    0.0000 C   0  0
    4.6377  -26.1930    0.0000 N   0  0
    3.9224  -25.7840    0.0000 C   0  0
    3.2095  -27.0239    0.0000 C   0  0
    3.2108  -26.1951    0.0000 C   0  0
    2.4229  -25.9378    0.0000 S   0  0
    1.9347  -26.6076    0.0000 C   0  0
    2.4209  -27.2788    0.0000 C   0  0
    3.9206  -24.9591    0.0000 N   0  0
    1.1098  -26.6064    0.0000 C   0  0
    0.2833  -26.6008    0.0000 C   0  0
   -0.5415  -26.5952    0.0000 C   0  0  2  0  0  0
   -1.0233  -25.9200    0.0000 C   0  0
   -1.8095  -26.1696    0.0000 C   0  0  2  0  0  0
   -1.8151  -26.9945    0.0000 C   0  0
   -1.0323  -27.2547    0.0000 N   0  0
   -2.5202  -25.7509    0.0000 O   0  0
   -2.5133  -24.9261    0.0000 C   0  0
   -3.2242  -24.5076    0.0000 N   0  0
   -1.7955  -24.5196    0.0000 O   0  0
   -3.2157  -23.6809    0.0000 C   0  0
   -3.9225  -23.2626    0.0000 C   0  0
   -4.6427  -23.6655    0.0000 O   0  0
   -4.6516  -24.4913    0.0000 C   0  0
   -3.9403  -24.9143    0.0000 C   0  0
    4.6341  -24.5450    0.0000 C   0  0
    5.3462  -24.9589    0.0000 C   0  0
    6.0592  -24.5455    0.0000 C   0  0
    6.0579  -23.7198    0.0000 C   0  0
    5.3376  -23.3091    0.0000 C   0  0
    4.6275  -23.7247    0.0000 C   0  0
    6.7708  -23.3048    0.0000 S   0  0
    7.4878  -23.7146    0.0000 C   0  0
    7.4874  -24.5406    0.0000 C   0  0
    8.2035  -24.9503    0.0000 C   0  0
    8.9178  -24.5342    0.0000 C   0  0
    8.9116  -23.7042    0.0000 C   0  0
    8.1949  -23.2982    0.0000 N   0  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 20 19  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 13 14  1  0
 28 29  1  0
  2  3  1  0
 29 30  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
  6  7  1  0
 30 33  1  0
 33 34  1  0
 14 15  1  0
 15 16  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 15 18  1  6
 38 39  2  0
 39 34  1  0
M  END

><pIC50 value against TTDR00538>
5.78251605578609

><pIC50 value against TTDS00249>
6.65757731917779

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   14.0976  -17.7996    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8169  -17.3861    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8138  -16.5551    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0957  -16.1463    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3846  -17.3867    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3861  -16.5575    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5983  -16.2993    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1095  -16.9700    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5957  -17.6415    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2018  -15.5758    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3771  -15.5573    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9807  -14.8339    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1559  -14.8154    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7557  -14.0901    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9346  -14.0697    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5024  -14.7728    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8975  -15.4981    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7248  -15.5202    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6778  -14.7511    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0925  -15.3214    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8053  -14.9060    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5190  -15.3193    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2314  -14.9047    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2286  -14.0788    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5076  -13.6693    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7981  -14.0862    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9410  -13.6626    0.0000 O   0  0  0  0  0  0           0  0  0
   17.6575  -14.0714    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5014  -12.8443    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6563  -14.8966    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3720  -15.3053    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0853  -14.8891    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0783  -14.0598    0.0000 N   0  0  0  0  0  0           0  0  0
   18.3620  -13.6548    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8024  -15.2968    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
  4 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  1  1  0     0  0
 24 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 25 29  1  0     0  0
  2  3  1  0     0  0
 28 30  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  2  0     0  0
 34 28  1  0     0  0
 13 18  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.66554624884907

><pIC50 value against TTDS00249>
7.95860731484177

$$$$

  SciTegic02291217272D

 42 46  0  0  0  0            999 V2000
    9.1986   -9.7833    0.0000 N   0  0
    9.1974  -10.6107    0.0000 C   0  0
    9.9122  -11.0235    0.0000 N   0  0
   10.6287  -10.6102    0.0000 C   0  0
   10.6258   -9.7797    0.0000 C   0  0
    9.9104   -9.3705    0.0000 C   0  0
    9.9080   -8.5455    0.0000 N   0  0
   11.3438  -11.0216    0.0000 O   0  0
   12.0576  -10.6079    0.0000 C   0  0
   12.7694  -11.0198    0.0000 C   0  0
   13.4827  -10.6068    0.0000 C   0  0
   13.4819   -9.7809    0.0000 C   0  0
   12.7617   -9.3697    0.0000 C   0  0
   12.0513   -9.7850    0.0000 C   0  0
    9.1923   -8.1352    0.0000 C   0  0
    9.1932   -7.3109    0.0000 C   0  0
    8.4783   -6.9006    0.0000 C   0  0
    7.7641   -7.3153    0.0000 C   0  0
    7.7692   -8.1446    0.0000 C   0  0
    8.4846   -8.5511    0.0000 C   0  0
    7.0574   -8.5617    0.0000 Cl  0  0
    7.0478   -6.9059    0.0000 O   0  0
    7.0443   -6.0809    0.0000 C   0  0
    7.7570   -5.6653    0.0000 C   0  0
    8.4746   -6.0772    0.0000 C   0  0
    9.1868   -5.6623    0.0000 C   0  0
    9.1837   -4.8364    0.0000 C   0  0
    8.4624   -4.4272    0.0000 C   0  0
    7.7532   -4.8444    0.0000 C   0  0
    9.9028   -6.0720    0.0000 F   0  0
   12.7575   -8.5447    0.0000 N   0  0
   13.4699   -8.1286    0.0000 C   0  0
   14.1864   -8.5375    0.0000 C   0  0
   13.4657   -7.3036    0.0000 O   0  0
   14.8988   -8.1213    0.0000 C   0  0
   15.6154   -8.5302    0.0000 C   0  0
   15.6181   -9.3552    0.0000 C   0  0
   16.3338   -9.7640    0.0000 C   0  0
   17.0472   -9.3478    0.0000 C   0  0
   17.0403   -8.5186    0.0000 C   0  0
   16.3240   -8.1135    0.0000 C   0  0
   17.7643   -9.7557    0.0000 F   0  0
 20 15  1  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  2  0
  4  8  1  0
 33 35  2  0
 16 17  1  0
 35 36  1  0
 36 37  2  0
 17 18  2  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
 18 19  1  0
 39 40  1  0
  4  5  1  0
 40 41  2  0
 41 36  1  0
 19 20  2  0
 39 42  1  0
M  END

><pIC50 value against TTDR00538>
6.08565684288056

><pIC50 value against TTDS00249>
5.88840147511961

$$$$

  CDK    6/4/10,11:42

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.1848    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    1.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    1.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    2.2784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -1.4252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    1.4415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.17392519729917

><pIC50 value against TTDS00249>
5.85078088734462

$$$$

          11280714452D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    2.5542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -3.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8542    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4042   -2.8625    0.0000 I   0  0  0  0  0  0           0  0  0
    1.8417   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0292   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -5.3500    0.0000 I   0  0  0  0  0  0           0  0  0
    9.0167   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -3.2292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4375   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8 13  2  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11  3  1  0     0  0
 12 14  3  0     0  0
 13  6  1  0     0  0
 14 11  1  0     0  0
 15 18  2  0     0  0
 16  1  2  0     0  0
 17 11  1  0     0  0
 18 16  1  0     0  0
 19  2  2  0     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
 24  4  1  0     0  0
 25 27  2  0     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 20  2  0     0  0
 29 25  1  0     0  0
 30 13  1  0     0  0
 10 15  1  0     0  0
  3  7  2  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.24872089601666

><pIC50 value against TTDS00249>
5.6076548446388

$$$$

          11280715032D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
   -1.3458    3.4958    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.6333    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    4.3167    0.0000 O   0  5  0  0  0  0           0  0  0
   -0.6333    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    3.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167    0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000    1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0792    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0875    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  9  1  0     0  0
  6 25  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10  6  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13 18  2  0     0  0
 14  8  1  0     0  0
 15 22  1  0     0  0
 16 12  1  0     0  0
 17 12  2  0     0  0
 18 17  1  0     0  0
 19 14  2  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 19  1  0     0  0
 24 15  1  0     0  0
 25 27  1  0     0  0
 26  5  1  0     0  0
 27 26  1  0     0  0
 28 24  1  0     0  0
 13 20  1  0     0  0
 23 15  2  0     0  0
M  CHG  2   1   1   3  -1
M  END

><pIC50 value against TTDR00538>
6

><pIC50 value against TTDS00249>
6

$$$$

  SciTegic          2D

 31 35  0  0  0  0            999 V2000
    7.5658    7.0125    0.0000 F   0  0
    7.5658    6.1875    0.0000 C   0  0
    8.2802    5.7750    0.0000 C   0  0
    8.2802    4.9500    0.0000 C   0  0
    7.5658    4.5375    0.0000 C   0  0
    6.8513    4.9500    0.0000 C   0  0
    6.1368    4.5375    0.0000 C   0  0
    6.1368    3.7125    0.0000 O   0  0
    5.4223    3.3000    0.0000 C   0  0
    5.4223    2.4750    0.0000 C   0  0
    4.7079    2.0625    0.0000 C   0  0
    3.9934    2.4750    0.0000 C   0  0
    3.2789    2.0625    0.0000 N   0  0
    3.2789    1.2375    0.0000 C   0  0
    3.9934    0.8250    0.0000 N   0  0
    3.9934    0.0000    0.0000 C   0  0
    3.2789   -0.4125    0.0000 N   0  0
    2.5645    0.0000    0.0000 C   0  0
    1.7798   -0.2549    0.0000 S   0  0
    1.2949    0.4125    0.0000 C   0  0
    1.7798    1.0799    0.0000 C   0  0
    2.5645    0.8250    0.0000 C   0  0
    0.4699    0.4125    0.0000 C   0  0
   -0.0150   -0.2549    0.0000 C   0  0
   -0.7996    0.0000    0.0000 C   0  0
   -0.7996    0.8250    0.0000 C   0  0
   -0.0150    1.0799    0.0000 O   0  0
    3.9934    3.3000    0.0000 C   0  0
    4.7079    3.7125    0.0000 C   0  0
    4.7079    4.5375    0.0000 Cl  0  0
    6.8513    5.7750    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 14 22  2  0
 18 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 23 27  1  0
 12 28  1  0
 28 29  2  0
  9 29  1  0
 29 30  1  0
  6 31  2  0
  2 31  1  0
M  END

><pIC50 value against TTDR00538>
7.82390874094432

><pIC50 value against TTDS00249>
7.85387196432176

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -0.1586  -24.7194    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5578  -24.3060    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5550  -23.4755    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1604  -23.0664    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8734  -24.3065    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8722  -23.4822    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6558  -23.2262    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1414  -23.8924    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6578  -24.5600    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1642  -22.2414    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5484  -21.8256    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625  -22.2396    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2499  -20.5896    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5407  -21.0071    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9712  -20.9987    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9740  -21.8204    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9095  -22.4412    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7162  -22.2685    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9674  -21.4836    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7701  -21.3097    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3265  -21.9194    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0743  -22.7059    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2658  -22.8828    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1325  -21.7435    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6910  -22.2285    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6834  -20.5822    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6788  -19.7572    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3909  -19.3407    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1049  -19.7499    0.0000 N   0  3  0  0  0  0           0  0  0
    4.8165  -19.3341    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8123  -18.5082    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0905  -18.0999    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3818  -18.5181    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1083  -20.5749    0.0000 O   0  5  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 21 24  1  0     0  0
  1  2  2  0     0  0
 16 25  1  0     0  0
 11 12  2  0     0  0
 15 26  1  0     0  0
 12 16  1  0     0  0
 26 27  1  0     0  0
  5  1  1  0     0  0
 27 28  1  0     0  0
 15 13  1  0     0  0
 28 29  2  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  2  0     0  0
 14 11  1  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 29 34  1  0     0  0
M  CHG  2  29   1  34  -1
M  END

><pIC50 value against TTDR00538>
7.15490195998574

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  SciTegic04151115542D

 39 44  0  0  0  0            999 V2000
    1.3289   -3.1194    0.0000 N   0  0
    2.0453   -2.7060    0.0000 C   0  0
    2.0425   -1.8755    0.0000 N   0  0
    1.3271   -1.4664    0.0000 C   0  0
    0.6141   -2.7065    0.0000 N   0  0
    0.6107   -1.8776    0.0000 C   0  0
   -0.1787   -1.6246    0.0000 C   0  0
   -0.6632   -2.2972    0.0000 C   0  0
   -0.1732   -2.9658    0.0000 C   0  0
    1.3264   -0.6414    0.0000 N   0  0
    2.0406   -0.2283    0.0000 C   0  0
    2.7526   -0.6406    0.0000 C   0  0
    2.7462    1.0095    0.0000 C   0  0
    2.0355    0.5947    0.0000 C   0  0
    3.4660    0.5977    0.0000 C   0  0
    3.4697   -0.2240    0.0000 C   0  0
    4.2523   -0.4745    0.0000 C   0  0
    4.7324    0.1925    0.0000 N   0  0
    4.2457    0.8550    0.0000 N   0  0
    4.6547    1.5714    0.0000 C   0  0
    5.4797    1.5755    0.0000 C   0  0
    5.8935    0.8614    0.0000 C   0  0
    6.7177    0.8651    0.0000 C   0  0
    7.1276    1.5821    0.0000 C   0  0
    6.7072    2.2969    0.0000 C   0  0
    5.8843    2.2897    0.0000 C   0  0
    7.1334    0.1524    0.0000 F   0  0
   -0.4368   -0.8410    0.0000 C   0  0
   -1.4917   -2.2958    0.0000 N   0  0
   -1.9029   -1.5807    0.0000 C   0  0
   -2.7279   -1.5793    0.0000 O   0  0
   -1.4892   -0.8669    0.0000 O   0  0
   -3.1392   -0.8641    0.0000 C   0  0
   -3.9642   -0.8627    0.0000 C   0  0  1  0  0  0
   -4.3758   -0.1468    0.0000 N   0  0
   -5.1972   -0.1434    0.0000 C   0  0
   -5.6148   -0.8553    0.0000 C   0  0
   -5.2047   -1.5723    0.0000 O   0  0
   -4.3771   -1.5774    0.0000 C   0  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  1  2  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
 12 16  1  0
 23 27  1  0
  5  1  1  0
  7 28  1  0
 15 13  1  0
  8 29  1  0
  2  3  1  0
 29 30  1  0
 13 14  2  0
 30 31  1  0
 14 11  1  0
 30 32  2  0
 15 16  2  0
 31 33  1  0
 34 33  1  6
 34 35  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDR00538>
7.49485002168009

><pIC50 value against TTDS00249>
7.65757731917779

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    8.9077  -28.1189    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8453  -26.7830    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3913  -27.4736    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6425  -27.0015    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6797  -27.8282    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4129  -28.2076    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1097  -27.7614    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0683  -26.9317    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3346  -26.5561    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5540  -26.0111    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2939  -25.7321    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9872  -25.2849    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7218  -25.6659    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6354  -24.0181    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9457  -24.4669    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3761  -24.3952    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4116  -25.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2038  -25.4368    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6581  -24.7514    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1465  -24.1077    0.0000 N   0  0  3  0  0  0           0  0  0
   13.3674  -23.3128    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1662  -23.1065    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7425  -23.6962    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5407  -23.4906    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7622  -22.6949    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1794  -22.1050    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3834  -22.3138    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1184  -24.0796    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7400  -25.8774    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2172  -26.5156    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4031  -26.3819    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8802  -27.0201    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1118  -25.6101    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6346  -24.9718    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 30 31  1  0     0  0
  6  7  2  0     0  0
 31 32  2  0     0  0
 14 15  2  0     0  0
 31 33  1  0     0  0
 15 12  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.33724216831843

><pIC50 value against TTDS00249>
6.55284196865778

$$$$

          02060813472D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   -4.6219   -0.3838    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2089    0.8885    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8747    0.4012    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2102    1.7144    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5389    0.4012    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7978   -0.3812    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2501   -0.9946    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4434   -0.8268    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1873   -0.0401    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7368    0.5699    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4807    1.3551    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6727    1.5260    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1225    0.9095    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6152    2.4816    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4205    2.3080    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0584    1.8658    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3140    1.0817    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3528    0.5964    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0204    1.0805    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7663    1.8650    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2524    2.5327    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0737    2.4456    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4051    1.6912    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2256    1.6038    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7127    2.2719    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3732    3.0297    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5537    3.1134    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5605    0.8489    0.0000 F   0  0  0  0  0  0           0  0  0
 13 17  1  0     0  0
  2  3  1  0     0  0
 16 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  2  0     0  0
  1  6  1  0     0  0
  8  9  1  0     0  0
  2  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  5  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.09151498112135

><pIC50 value against TTDS00249>
7.05551732784983

$$$$

          11280715422D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
    0.0375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6083   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8833   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5208   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0833   -0.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3167   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3542   -1.2625    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.5208   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    0.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3000    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0833   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7250   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3542   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17 30  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 26  1  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 36  1  0     0  0
 25 14  2  0     0  0
 26 28  2  0     0  0
 27 15  1  0     0  0
 28 19  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 12  1  0     0  0
 32 29  1  0     0  0
 33 17  1  0     0  0
 34 17  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
 37 31  1  0     0  0
 38 32  2  0     0  0
 39 32  1  0     0  0
 40 37  1  0     0  0
 41 38  1  0     0  0
 42 39  2  0     0  0
 43 42  1  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 20 15  2  0     0  0
 24 35  1  0     0  0
 43 41  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.79588001734407

><pIC50 value against TTDS00249>
7.53760200210104

$$$$

          11280715052D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -0.1083   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3750   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3208   -3.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1833   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.3458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.1750   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0125   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
 11  3  2  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 17  2  0     0  0
 17 19  1  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20  5  2  0     0  0
 21 22  2  0     0  0
 22 24  1  0     0  0
 23 16  1  0     0  0
 24 19  2  0     0  0
 25 21  1  0     0  0
 26 10  1  0     0  0
 27 14  1  0     0  0
  4  3  1  0     0  0
 13 14  2  0     0  0
 11 18  1  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.38721614328026

><pIC50 value against TTDS00249>
6.52287874528034

$$$$

  CDK    9/16/09,9:58

 37 40  0  0  0  0  0  0  0  0999 V2000
   16.8912  -28.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1781  -27.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4649  -28.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7517  -27.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0360  -28.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214  -27.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6057  -28.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8910  -27.8775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732  -27.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3009  -27.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4798  -28.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6478  -29.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6717  -30.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4001  -30.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3403  -29.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0692  -29.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0989  -30.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8297  -30.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5314  -30.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4977  -29.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7664  -29.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7334  -28.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4314  -27.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1638  -28.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8613  -27.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8268  -26.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0894  -26.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3980  -26.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5230  -26.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4863  -25.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1825  -25.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9129  -25.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6087  -25.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5724  -24.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8347  -23.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1421  -24.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9186  -29.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  8 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  8 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 12 13  2  0  0  0  0 
 24 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 25 26  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 27  1  0  0  0  0 
 14 17  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 26 29  1  0  0  0  0 
 16 15  2  0  0  0  0 
 29 30  1  0  0  0  0 
 15 12  1  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  2  0  0  0  0 
  8  9  1  0  0  0  0 
 34 35  1  0  0  0  0 
 17 18  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 37  1  0  0  0  0 
 37  1  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.13076828026902

><pIC50 value against TTDS00249>
7.02227639471115

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   15.3361   -8.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3349   -9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0497   -9.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0479   -7.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7633   -8.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7641   -9.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794   -9.4883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1944   -9.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1896   -8.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4737   -7.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6201   -9.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9060   -9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6215   -7.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6213   -7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4694   -7.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1816   -6.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8937   -7.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6055   -6.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6015   -5.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8799   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1710   -5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3118   -5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0677   -5.6802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3926   -4.5287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1984   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6150   -5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4395   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8484   -4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4267   -3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6036   -3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912   -9.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770   -9.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7622   -9.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539   -9.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412   -9.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363  -10.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0503  -10.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692  -10.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6199  -10.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4520   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.60205999132796

><pIC50 value against TTDS00249>
6.30980391997149

$$$$

  SciTegic          2D

 31 34  0  0  0  0            999 V2000
    7.1447   -3.3000    0.0000 F   0  0
    7.1447   -4.1250    0.0000 C   0  0
    7.8592   -4.5375    0.0000 C   0  0
    7.8592   -5.3625    0.0000 C   0  0
    7.1447   -5.7750    0.0000 C   0  0
    6.4302   -5.3625    0.0000 C   0  0
    5.7158   -5.7750    0.0000 C   0  0
    5.7158   -6.6000    0.0000 O   0  0
    5.0013   -7.0125    0.0000 C   0  0
    5.0013   -7.8375    0.0000 C   0  0
    4.2868   -8.2500    0.0000 C   0  0
    3.5724   -7.8375    0.0000 C   0  0
    2.8579   -8.2500    0.0000 N   0  0
    2.8579   -9.0750    0.0000 C   0  0
    3.5724   -9.4875    0.0000 N   0  0
    3.5724  -10.3125    0.0000 C   0  0
    2.8579  -10.7250    0.0000 N   0  0
    2.1434  -10.3125    0.0000 C   0  0
    2.1434   -9.4875    0.0000 C   0  0
    1.4289   -9.0750    0.0000 C   0  0
    0.7145   -8.6625    0.0000 C   0  0
    0.0000   -8.2500    0.0000 C   0  0
   -0.7145   -8.6625    0.0000 C   0  0
   -1.4289   -8.2500    0.0000 C   0  0
   -1.4289   -7.4250    0.0000 C   0  0
   -0.7145   -7.0125    0.0000 C   0  0
    0.0000   -7.4250    0.0000 C   0  0
    3.5724   -7.0125    0.0000 C   0  0
    4.2868   -6.6000    0.0000 C   0  0
    4.2868   -5.7750    0.0000 Cl  0  0
    6.4302   -4.5375    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 19 20  1  0
 20 21  3  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 12 28  1  0
 28 29  2  0
  9 29  1  0
 29 30  1  0
  6 31  2  0
  2 31  1  0
M  END

><pIC50 value against TTDR00538>
7.10237290870956

><pIC50 value against TTDS00249>
6.10790539730952

$$$$

  CDK    9/16/09,9:55

 39 43  0  0  0  0  0  0  0  0999 V2000
   12.2552  -27.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5211  -26.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0309  -26.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2482  -26.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3441  -26.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5726  -26.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199  -26.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430  -27.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1696  -26.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9972  -26.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4833  -27.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4833  -26.3032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2665  -26.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2670  -27.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9775  -27.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6884  -27.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6905  -26.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9790  -26.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6906  -24.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4047  -25.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1199  -24.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1188  -24.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4017  -23.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868  -24.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8374  -25.3251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.8339  -23.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5481  -24.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2633  -23.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9773  -24.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6915  -23.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6887  -22.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9661  -22.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2567  -22.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4054  -24.0803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1478  -25.9807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2266  -25.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997  -26.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0430  -27.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9771  -25.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  2  5  1  1  0  0  0 
  4  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  5  9  3  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 12 10  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  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 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 30 34  1  0  0  0  0 
  7 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1 38  1  0  0  0  0 
 38  2  1  0  0  0  0 
 18 39  1  0  0  0  0 
 39 19  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.10237290870956

><pIC50 value against TTDS00249>
7.20065945054642

$$$$

          05270816392D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    8.8986   -0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8974   -1.3482    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6122   -1.7610    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6104   -0.1080    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3258   -0.5172    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3266   -1.3440    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0419   -1.7550    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7569   -1.3402    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7521   -0.5102    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0362   -0.1030    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0319    0.7220    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7441    1.1383    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4562    0.7261    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4424    2.3761    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7335    1.9582    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6080    0.7170    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8923    1.1273    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8898    1.9523    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1790    0.7127    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4633    1.1231    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1815   -0.1123    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4609    1.9481    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7501    0.7084    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1640    1.9676    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1678    1.1432    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9531    0.8920    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4347    1.5613    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9469    2.2259    0.0000 N   0  0  3  0  0  0           0  0  0
   14.1975    3.0107    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0137    3.1360    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5272    2.4842    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3426    2.6049    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6464    3.3714    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1286    4.0174    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3106    3.9026    0.0000 C   0  0  0  0  0  0           0  0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  5  4  2  0     0  0
 17 18  1  1     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  1  0     0  0
 20 23  1  0     0  0
 24 25  2  0     0  0
 10 11  1  0     0  0
  2  3  1  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
 13 25  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 24 14  1  0     0  0
 30 31  2  0     0  0
  6  7  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
 15 12  1  0     0  0
 33 34  1  0     0  0
  1  2  2  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.74472749489669

><pIC50 value against TTDS00249>
8.09691001300806

$$$$

          08180812472D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.8334  -22.5296    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6584  -22.5296    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0709  -21.8138    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6584  -21.1021    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8334  -21.1021    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4209  -21.8138    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8959  -20.3862    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0709  -20.3862    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8959  -21.8138    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3084  -21.1021    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4209  -23.2455    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3084  -22.5296    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9459  -23.2455    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3584  -22.5296    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1834  -22.5296    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5959  -23.2455    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1834  -23.9572    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3584  -23.9572    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1209  -23.2455    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1334  -22.5296    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5459  -21.8138    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3709  -21.8138    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7834  -22.5296    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3709  -23.2455    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5459  -23.2455    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6084  -22.5296    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7834  -21.1021    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  1  6  2  0     0  0
  7  8  2  0     0  0
  9 10  2  0     0  0
  7 10  1  0     0  0
  3  9  1  0     0  0
  4  8  1  0     0  0
  1 11  1  0     0  0
  9 12  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 13 18  1  0     0  0
 13 19  1  0     0  0
 11 16  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 20 25  2  0     0  0
 23 26  1  0     0  0
 22 27  1  0     0  0
 12 20  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00249>
8.52287874528034

$$$$

          11280715112D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    5.8917   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -7.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -7.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -6.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5375   -4.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3875   -5.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -6.8250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9250   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
  7 12  2  0     0  0
  8 11  1  0     0  0
  9  1  2  0     0  0
 10  9  1  0     0  0
 11 10  2  0     0  0
 12 10  1  0     0  0
 13  4  2  0     0  0
 14  2  2  0     0  0
 15  6  2  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19 13  1  0     0  0
 20 19  2  0     0  0
 21 19  1  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 17  1  0     0  0
 25 16  1  0     0  0
  3  6  1  0     0  0
  5  8  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.02227639471115

><pIC50 value against TTDS00249>
5.08618614761628

$$$$

          11280715352D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    8.7000   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -9.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -6.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000   -7.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9292   -9.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -7.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -7.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -9.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -6.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9875   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -6.8542    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.0542   -6.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2167   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9875   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5 13  2  0     0  0
  6 14  1  0     0  0
  7  1  1  0     0  0
  8  3  3  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
 14 15  1  0     0  0
 15 12  1  0     0  0
 16  7  1  0     0  0
 17 16  2  0     0  0
 18  6  2  0     0  0
 19 11  2  0     0  0
 20  8  1  0     0  0
 21 17  1  0     0  0
 22 15  2  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 26 27  2  0     0  0
 27 16  1  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 11  5  1  0     0  0
 22 19  1  0     0  0
 21 28  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.48148606012211

><pIC50 value against TTDS00249>
6.42021640338319

$$$$

  SciTegic05161214222D

 26 29  0  0  0  0            999 V2000
   -4.0514    2.0042    0.0000 C   0  0
   -4.0526    1.1768    0.0000 C   0  0
   -3.3378    0.7640    0.0000 C   0  0
   -2.6213    1.1773    0.0000 C   0  0
   -2.6242    2.0078    0.0000 C   0  0
   -3.3396    2.4170    0.0000 C   0  0
   -1.9098    0.7633    0.0000 C   0  0
   -1.9375   -0.0616    0.0000 N   0  0
   -1.1618   -0.3423    0.0000 N   0  0
   -0.6550    0.3087    0.0000 C   0  0
   -1.1177    0.9918    0.0000 C   0  0
    0.1685    0.2831    0.0000 C   0  0
    0.5566   -0.4462    0.0000 C   0  0
    1.3803   -0.4738    0.0000 C   0  0
    1.8170    0.2272    0.0000 C   0  0
    1.4240    0.9574    0.0000 C   0  0
    0.6015    0.9814    0.0000 C   0  0
   -0.9377   -1.1365    0.0000 C   0  0
   -1.4444   -1.7875    0.0000 N   0  0
   -0.9818   -2.4706    0.0000 C   0  0
   -0.1892   -2.2418    0.0000 C   0  0
   -0.1620   -1.4172    0.0000 S   0  0
   -1.2626   -3.2464    0.0000 O   0  0
   -4.7660    2.4165    0.0000 O   0  0
   -5.4804    2.0039    0.0000 C   0  0
    2.6416    0.2010    0.0000 C   0  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 15 26  1  0
M  END

><pIC50 value against TTDR00538>
5.26280735729526

><pIC50 value against TTDS00249>
5.1337126609158

$$$$

          05080814032D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
   -1.9367   -3.3366    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9990   -2.0007    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4530   -2.6913    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2019   -2.2193    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1647   -3.0460    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4313   -3.4254    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2653   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2241   -2.1494    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5098   -1.7738    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2903   -1.2288    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5505   -0.9498    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1045   -1.0951    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6273   -1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4415   -1.5996    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.7296   -0.8303    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5399   -0.6952    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0663   -1.3311    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7764   -2.1045    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9603   -2.2423    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1429   -0.5025    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8739   -0.8817    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7874    0.7662    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0977    0.3174    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5264    0.3898    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5708   -0.4312    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3652   -0.6428    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8120    0.0475    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2935    0.6856    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5058    1.4829    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3024    1.6976    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8822    1.1128    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6782    1.3271    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8911    2.1251    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3019    2.7087    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5082    2.4914    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9215    2.0653    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2623    0.7443    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  9  4  1  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
 21 25  1  0     0  0
  2 10  1  0     0  0
 24 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
 24 25  2  0     0  0
  9 11  1  0     0  0
  4  2  2  0     0  0
 10 12  1  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 14 13  1  6     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
  3  1  2  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
  1  5  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
  8  9  2  0     0  0
 29 36  1  6     0  0
 14 19  1  0     0  0
 32 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.16749108729376

><pIC50 value against TTDS00249>
7.38721614328026

$$$$

  CDK    9/16/09,9:56

 36 40  0  0  0  0  0  0  0  0999 V2000
   -5.2154  -17.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312  -17.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467  -16.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334  -16.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175  -16.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216  -16.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011  -16.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760  -16.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911  -17.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911  -16.0632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064  -16.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088  -17.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018  -17.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154  -17.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140  -16.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027  -15.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961  -15.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990  -14.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204  -15.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228  -14.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003  -13.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695  -13.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702  -13.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437  -12.5701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3025  -13.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196  -13.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270  -14.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168  -14.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238  -15.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427  -16.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558  -15.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452  -14.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754  -16.1973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749  -18.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259  -18.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675  -18.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  6  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 34  1  0  0  0  0 
 16 11  1  0  0  0  0 
 34 35  2  0  0  0  0 
  7  8  1  0  0  0  0 
 34 36  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.23657200643706

><pIC50 value against TTDS00249>
7.42021640338319

$$$$

  SciTegic          2D

 36 39  0  0  0  0            999 V2000
   -2.8579    6.6000    0.0000 C   0  0
   -3.5724    6.1875    0.0000 C   0  0
   -4.2868    6.6000    0.0000 O   0  0
   -3.5724    5.3625    0.0000 N   0  0
   -4.2868    4.9500    0.0000 C   0  0
   -4.2868    4.1250    0.0000 C   0  0
   -3.5724    3.7125    0.0000 C   0  0
   -3.5724    2.8875    0.0000 C   0  0
   -4.2868    2.4750    0.0000 C   0  0
   -5.0013    2.8875    0.0000 C   0  0
   -5.0013    3.7125    0.0000 C   0  0
   -5.7158    2.4750    0.0000 C   0  0
   -6.4302    2.0625    0.0000 C   0  0
   -7.1447    1.6500    0.0000 C   0  0
   -7.8592    2.0625    0.0000 C   0  0
   -8.5737    1.6500    0.0000 N   0  0
   -8.5737    0.8250    0.0000 C   0  0
   -7.8592    0.4125    0.0000 N   0  0
   -7.1447    0.8250    0.0000 C   0  0
   -6.4302    0.4125    0.0000 N   0  0
   -6.4302   -0.4125    0.0000 C   0  0
   -5.7158   -0.8250    0.0000 C   0  0
   -5.7158   -1.6500    0.0000 C   0  0
   -6.4302   -2.0625    0.0000 C   0  0
   -6.4302   -2.8875    0.0000 O   0  0
   -5.7158   -3.3000    0.0000 C   0  0
   -5.0013   -2.8875    0.0000 C   0  0
   -5.0013   -2.0625    0.0000 C   0  0
   -4.2868   -1.6500    0.0000 C   0  0
   -3.5724   -2.0625    0.0000 C   0  0
   -3.5724   -2.8875    0.0000 C   0  0
   -2.8579   -3.3000    0.0000 F   0  0
   -4.2868   -3.3000    0.0000 C   0  0
   -7.1447   -1.6500    0.0000 C   0  0
   -7.8592   -2.0625    0.0000 Cl  0  0
   -7.1447   -0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
 10 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 27 33  1  0
 24 34  1  0
 34 35  1  0
 34 36  2  0
 21 36  1  0
M  END

><pIC50 value against TTDR00538>
7.22184874961636

><pIC50 value against TTDS00249>
7.2839966563652

$$$$

          11280715422D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
   -0.4458   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1458   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4958   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    1.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1458   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.5458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8792    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4833   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1708   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 25  1  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 32  1  0     0  0
 24 14  2  0     0  0
 25 29  2  0     0  0
 26 27  1  0     0  0
 27 21  1  0     0  0
 28 15  1  0     0  0
 29 18  1  0     0  0
 30 33  1  0     0  0
 31 12  1  0     0  0
 32 26  2  0     0  0
 33 22  1  0     0  0
 34 39  1  0     0  0
 35 26  1  0     0  0
 36 30  1  0     0  0
 37 30  1  0     0  0
 38 31  1  0     0  0
 39 35  2  0     0  0
 40 38  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 34 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.4672456210075

><pIC50 value against TTDS00249>
6.57024771999759

$$$$

  SciTegic01161211253D

 31 33  0  0  0  0            999 V2000
    2.7819   -2.8666    0.0000 C   0  0
    2.7807   -3.6940    0.0000 C   0  0
    3.4956   -4.1069    0.0000 C   0  0
    3.4938   -2.4539    0.0000 C   0  0
    4.2091   -2.8630    0.0000 C   0  0
    4.2099   -3.6898    0.0000 C   0  0
    4.9252   -4.1008    0.0000 N   0  0
    5.6402   -3.6860    0.0000 C   0  0
    5.6355   -2.8561    0.0000 N   0  0
    4.9196   -2.4488    0.0000 C   0  0
    2.0673   -2.4543    0.0000 O   0  0
    4.9152   -1.6239    0.0000 N   0  0
    5.6275   -1.2076    0.0000 C   0  0
    1.3530   -2.8670    0.0000 C   0  0
    0.6384   -2.4546    0.0000 C   0  0
   -0.0760   -2.8673    0.0000 C   0  0
   -0.7906   -2.4550    0.0000 C   0  0
   -1.5049   -2.8677    0.0000 C   0  0
   -2.2195   -2.4553    0.0000 C   0  0
   -2.9339   -2.8680    0.0000 C   0  0
   -3.6484   -2.4557    0.0000 N   0  0
   -2.9337   -3.6930    0.0000 O   0  0
   -4.3628   -2.8683    0.0000 O   0  0
    6.3441   -1.6163    0.0000 C   0  0
    6.3433   -2.4386    0.0000 C   0  0
    7.0591   -2.8472    0.0000 C   0  0
    7.7723   -2.4309    0.0000 C   0  0
    7.7653   -1.6016    0.0000 C   0  0
    7.0489   -1.1968    0.0000 C   0  0
    2.0659   -4.1059    0.0000 O   0  0
    1.3518   -3.6929    0.0000 C   0  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 20 22  2  0
 21 23  1  0
  1 11  1  0
 13 24  1  0
  2  3  1  0
 24 25  2  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 29 24  1  0
 11 14  1  0
  2 30  1  0
  6  7  1  0
 30 31  1  0
M  END

><pIC50 value against TTDR00538>
7.00261361560269

><pIC50 value against TTDS00249>
6.64743161382069

$$$$

  CDK    6/4/10,11:42

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.7486  -13.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474  -14.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622  -15.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787  -14.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758  -13.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604  -13.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580  -12.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887  -13.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047  -13.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177  -13.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079  -14.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239  -15.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3253  -15.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405  -16.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544  -15.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486  -15.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329  -14.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337  -13.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145  -12.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7466  -13.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586  -13.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1710  -13.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683  -12.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473  -12.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378  -12.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4710  -16.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340  -13.4210    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4620  -15.8985    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.95078197732982

><pIC50 value against TTDS00249>
5.34390179798717

$$$$

  SciTegic05161214222D

 24 27  0  0  0  0            999 V2000
    2.5944    1.9625    0.0000 C   0  0
    2.5932    1.1352    0.0000 C   0  0
    3.3081    0.7223    0.0000 C   0  0
    4.0245    1.1356    0.0000 C   0  0
    4.0216    1.9662    0.0000 C   0  0
    3.3063    2.3753    0.0000 C   0  0
    4.7361    0.7217    0.0000 C   0  0
    4.7083   -0.1032    0.0000 N   0  0
    5.4841   -0.3840    0.0000 N   0  0
    5.9908    0.2671    0.0000 C   0  0
    5.5282    0.9501    0.0000 C   0  0
    6.8144    0.2414    0.0000 C   0  0
    7.2024   -0.4879    0.0000 C   0  0
    8.0262   -0.5155    0.0000 C   0  0
    8.4629    0.1855    0.0000 C   0  0
    8.0698    0.9157    0.0000 C   0  0
    7.2473    0.9397    0.0000 C   0  0
    5.7081   -1.1781    0.0000 C   0  0
    5.2014   -1.8292    0.0000 N   0  0
    5.6640   -2.5123    0.0000 C   0  0
    6.4567   -2.2834    0.0000 C   0  0
    6.4839   -1.4589    0.0000 S   0  0
    5.3832   -3.2880    0.0000 O   0  0
    9.2875    0.1594    0.0000 F   0  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
 15 24  1  0
M  END

><pIC50 value against TTDR00538>
5.31336373073771

><pIC50 value against TTDS00249>
5.19722627470802

$$$$

  SciTegic01091215432D

 23 24  0  0  0  0            999 V2000
   -0.2107    0.1610    0.0000 C   0  0
   -0.9251   -0.2515    0.0000 C   0  0
   -0.2107    0.9860    0.0000 O   0  0
    0.5038   -0.2515    0.0000 N   0  0
    1.2183    0.1610    0.0000 S   0  0
    1.9328   -0.2515    0.0000 C   0  0
    2.6472    0.1610    0.0000 C   0  0
    3.3617   -0.2515    0.0000 C   0  0
    2.6472   -1.4890    0.0000 C   0  0
    1.9328   -1.0765    0.0000 C   0  0
   -1.7258    0.9815    0.0000 C   0  0
   -2.5328    1.1530    0.0000 N   0  0
   -2.9453    0.4386    0.0000 C   0  0
   -2.3933   -0.1745    0.0000 C   0  0
   -1.6396    0.1610    0.0000 N   0  0
   -2.5648   -0.9815    0.0000 N   0  3
   -1.9517   -1.5335    0.0000 O   0  0
   -3.3617   -1.1950    0.0000 O   0  5
   -1.1127    1.5335    0.0000 C   0  0
    0.8058    0.8755    0.0000 O   0  0
    1.4318    0.9579    0.0000 O   0  0
    3.3617   -1.0765    0.0000 C   0  0
    4.0762   -1.4890    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8 22  1  0
 22  9  2  0
  9 10  1  0
  6 10  2  0
  5  6  1  0
  4  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
 16 17  2  0
 16 18  1  0
 14 16  1  0
 11 19  1  0
  2 15  1  0
  5 20  2  0
  5 21  2  0
 22 23  1  0
M  CHG  2  16   1  18  -1
M  END

><pIC50 value against TTDR00538>
5.82102305270683

><pIC50 value against TTDS00249>
5.4672456210075

$$$$

  SciTegic01161211273D

 25 29  0  0  0  0            999 V2000
    8.4683  -18.6057    0.0000 C   0  0
    8.4671  -19.4349    0.0000 C   0  0
    9.1835  -19.8488    0.0000 C   0  0
    9.9017  -19.4345    0.0000 C   0  0
    9.8988  -18.6020    0.0000 C   0  0
    9.1817  -18.1919    0.0000 C   0  0
   10.6133  -18.1858    0.0000 C   0  0
   11.3738  -18.5187    0.0000 N   0  0
   10.7005  -17.3625    0.0000 S   0  0
   11.5087  -17.1874    0.0000 C   0  0
   11.9224  -17.9008    0.0000 C   0  0
   12.7425  -17.8992    0.0000 C   0  0
   13.1550  -17.1858    0.0000 C   0  0
   12.7413  -16.4725    0.0000 C   0  0
   11.9150  -16.4725    0.0000 C   0  0
    7.7506  -19.8479    0.0000 N   0  0
    7.0348  -19.4338    0.0000 C   0  0
    7.0358  -18.6070    0.0000 N   0  0
    6.3209  -18.1930    0.0000 C   0  0
    5.6035  -18.6060    0.0000 N   0  0
    6.3210  -19.8474    0.0000 C   0  0
    5.6060  -19.4380    0.0000 C   0  0
    4.9957  -19.9915    0.0000 N   0  0
    5.3335  -20.7431    0.0000 C   0  0
    6.1526  -20.6539    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDR00538>
5.88605664769316

><pIC50 value against TTDS00249>
5.50863830616573

$$$$

  SciTegic06011109532D

 37 41  0  0  0  0            999 V2000
   -1.7739  -11.2302    0.0000 C   0  0
   -1.7731  -12.0591    0.0000 C   0  0
   -1.0554  -12.4691    0.0000 N   0  0
   -0.3380  -12.0553    0.0000 C   0  0
   -0.3428  -11.2233    0.0000 N   0  0
   -1.0611  -10.8130    0.0000 C   0  0
   -1.0654   -9.9860    0.0000 N   0  0
   -0.3508   -9.5707    0.0000 C   0  0
    0.3636   -9.9818    0.0000 C   0  0
    1.0778   -9.5672    0.0000 C   0  0
    1.0738   -8.7394    0.0000 C   0  0
    0.3498   -8.3277    0.0000 C   0  0
   -0.3614   -8.7487    0.0000 C   0  0
    1.7965   -9.9752    0.0000 Cl  0  0
    1.7878   -8.3190    0.0000 O   0  0
    2.5074   -8.7299    0.0000 C   0  0
    3.2173   -8.3095    0.0000 C   0  0
    3.9349   -8.7230    0.0000 C   0  0
    4.6485   -8.3034    0.0000 C   0  0
    4.6434   -7.4755    0.0000 C   0  0
    3.9188   -7.0689    0.0000 C   0  0
    3.2082   -7.4867    0.0000 C   0  0
    5.3677   -8.7146    0.0000 F   0  0
   -2.4846  -12.4725    0.0000 C   0  0
   -2.4891  -10.8242    0.0000 C   0  0
   -2.4906  -10.0002    0.0000 C   0  0
   -3.2038   -9.5913    0.0000 C   0  0
   -3.9160  -10.0053    0.0000 C   0  0
   -3.9105  -10.8324    0.0000 C   0  0
   -3.1967  -11.2376    0.0000 C   0  0
   -3.2062   -8.7685    0.0000 C   0  0
   -3.9201   -8.3591    0.0000 N   0  0
   -3.9216   -7.5365    0.0000 C   0  0
   -4.6314   -7.1274    0.0000 C   0  0
   -5.3453   -7.5374    0.0000 O   0  0
   -5.3448   -8.3612    0.0000 C   0  0
   -4.6304   -8.7751    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 10 14  1  0
 29 30  2  0
 30 25  1  0
  1 25  1  0
  6  7  1  0
 27 31  1  0
 11 15  1  0
 31 32  1  0
 32 33  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDR00538>
6.22914798835786

><pIC50 value against TTDS00249>
5.42596873227228

$$$$

          11280715502D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -1.3723   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3734   -1.5023    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6586   -1.9152    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6604   -0.2622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0550   -0.6713    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0557   -1.4982    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7710   -1.9091    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4861   -1.4944    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4813   -0.6644    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7654   -0.2572    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7610    0.5678    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4733    0.9841    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1890    0.5699    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9007    0.9855    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8968    1.8114    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1751    2.2199    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4663    1.8019    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0868   -0.2626    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8012   -0.6753    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5158   -0.2630    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8010   -1.5003    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2333    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1679    3.0449    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6085    2.2286    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.9484    0.5615    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9.52287874528034

><pIC50 value against TTDS00249>
8.95860731484177

$$$$

          08180812472D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   10.7647  -21.3355    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1957  -22.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1926  -21.3315    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4745  -20.9226    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4764  -22.5759    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7638  -22.1661    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1540  -22.7168    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4893  -23.4678    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3068  -23.3804    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3290  -22.7158    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9174  -22.0010    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3343  -21.2889    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9233  -20.5745    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0975  -20.5730    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6843  -21.2920    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0976  -22.0035    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8593  -21.2939    0.0000 F   0  0  0  0  0  0           0  0  0
   12.9050  -20.9154    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6216  -21.3243    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6230  -22.1480    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3387  -22.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0521  -22.1409    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0453  -21.3116    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3291  -20.9065    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7562  -20.8930    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3214  -20.0814    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0320  -19.6623    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0242  -18.8373    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7348  -18.4181    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4531  -18.8239    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  6  7  1  0     0  0
 15 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  2  2  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
 24 26  1  0     0  0
  1  6  2  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00249>
8.15490195998574

$$$$

  SciTegic01161211253D

 23 24  0  0  0  0            999 V2000
   -3.5600  -16.7971    0.0000 C   0  0
   -4.3871  -16.8172    0.0000 C   0  0
   -4.7815  -17.5423    0.0000 C   0  0
   -4.3499  -18.2479    0.0000 C   0  0
   -3.5197  -18.2238    0.0000 C   0  0
   -3.1291  -17.4981    0.0000 C   0  0
   -2.3044  -17.4745    0.0000 C   0  0
   -1.9125  -16.7485    0.0000 C   0  0
   -1.0879  -16.7249    0.0000 C   0  0
   -0.6960  -15.9989    0.0000 O   0  0
   -0.6551  -17.4273    0.0000 O   0  0
    0.1287  -15.9753    0.0000 C   0  0
    0.5614  -16.6777    0.0000 C   0  0
    1.3861  -16.6541    0.0000 N   0  0
    1.8904  -17.3042    0.0000 C   0  0
    2.6674  -17.0269    0.0000 C   0  0
    2.6438  -16.2023    0.0000 N   0  0
    1.8522  -15.9698    0.0000 C   0  0
    1.5743  -15.1931    0.0000 C   0  0
    1.6591  -18.0962    0.0000 N   0  3
    0.8584  -18.2924    0.0000 O   0  5
    2.2301  -18.6930    0.0000 O   0  0
   -5.6062  -17.5633    0.0000 C   0  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
 17 18  2  0
  6  7  1  0
 15 16  2  0
  3  4  2  0
  7  8  2  0
 14 15  1  0
 16 17  1  0
 18 14  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 15 20  1  0
  9 10  1  0
  2  3  1  0
 20 21  1  0
 20 22  2  0
  9 11  2  0
  3 23  1  0
M  CHG  2  20   1  21  -1
M  END

><pIC50 value against TTDR00538>
5.09097914578884

><pIC50 value against TTDS00249>
5.01547268665621

$$$$

          08180812472D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   13.4177   -9.6712    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4164  -10.4990    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1303  -10.9099    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8504  -10.4985    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8474   -9.6671    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1283   -9.2559    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5607   -9.2487    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1245   -8.4306    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8379   -8.0169    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8340   -7.1916    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5475   -6.7734    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7020   -9.2568    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9870   -9.6724    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2724   -9.2560    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5625   -9.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5627  -10.4971    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2789  -10.9067    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9904  -10.4940    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8469   -9.2562    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.8482  -10.9090    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1320  -10.5001    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4176  -10.9120    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7003  -10.5039    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9938  -10.9151    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9925  -11.7413    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7089  -12.1545    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4199  -11.7364    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 15 19  1  0     0  0
  4  5  1  0     0  0
 16 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  1 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.79588001734407

><pIC50 value against TTDS00249>
6.8153085691824

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   12.9150  -17.6039    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9150  -16.2700    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4280  -16.9369    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6589  -15.4843    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6965  -16.5261    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6965  -17.3478    0.0000 N   0  0  3  0  0  0           0  0  0
   14.4138  -17.7629    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1268  -17.3478    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1268  -16.5261    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4138  -16.1111    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4138  -15.2894    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1268  -14.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8399  -15.2894    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8399  -13.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1268  -14.0525    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5529  -14.0525    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5529  -14.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3387  -15.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8215  -14.4634    0.0000 N   0  0  0  0  0  0           0  0  0
   17.3387  -13.7964    0.0000 N   0  0  3  0  0  0           0  0  0
   17.5906  -13.0107    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4053  -12.8824    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9274  -13.5221    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7421  -13.3937    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0347  -12.6256    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5168  -11.9859    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7021  -12.1142    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2600  -14.0334    0.0000 F   0  0  0  0  0  0           0  0  0
   11.8519  -15.3126    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3469  -15.9666    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5200  -15.9806    0.0000 C   0  0  2  0  0  0           0  0  0
   11.6533  -14.5144    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9932  -15.3473    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9027  -14.1686    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1657  -14.5416    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1774  -16.7276    0.0000 O   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
 30 31  1  0     0  0
  5  2  2  0     0  0
 29 32  1  0     0  0
  2  3  1  0     0  0
 31 33  1  0     0  0
  3  1  2  0     0  0
 32 34  1  0     0  0
  2  4  1  0     0  0
 33 35  1  0     0  0
 34 35  1  0     0  0
  5  6  1  0     0  0
 31 36  1  1     0  0
M  END

><pIC50 value against TTDR00538>
7.58502665202918

><pIC50 value against TTDS00249>
7.79588001734407

$$$$

  SciTegic12111210002D

 34 37  0  0  0  0            999 V2000
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 N   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
   -3.9091    1.5019    0.0000 N   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9067    3.0027    0.0000 C   0  0
    3.9072    5.9922    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.6056    5.2467    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.6003    3.7467    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
   -5.2049    3.7560    0.0000 C   0  0
   -2.8664    3.6008    0.0000 O   0  0
   -9.0986   -7.5105    0.0000 O   0  0
    5.1985    3.7377    0.0000 C   0  0
   -5.2030    4.9560    0.0000 C   0  0
    3.9114    7.1922    0.0000 Cl  0  0
    3.8969    2.9922    0.0000 C   0  0
    6.2450    5.8341    0.0000 F   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -6.5005   -7.5101    0.0000 C   0  0
   -7.7999   -5.2603    0.0000 C   0  0
   -7.7994   -8.2603    0.0000 C   0  0
   -9.0988   -6.0105    0.0000 C   0  0
   -3.9067   -3.0027    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  2  0
  2  6  1  0
  4  7  1  0
  2  8  1  0
  5  9  1  0
  5 10  1  0
  7 10  2  0
  9 11  1  0
  4 13  2  0
 12 14  1  0
  6 16  2  0
 13 16  1  0
  8 17  1  0
 14 17  2  0
 12 18  2  0
 11 19  1  0
 11 20  2  0
 18 22  1  0
 19 23  2  0
 12 24  1  0
 17 25  1  0
 22 25  2  0
 18 26  1  0
 10 27  1  0
 15 28  1  0
 28 29  1  0
 15 30  1  0
 15 31  1  0
 21 32  1  0
 30 32  1  0
 21 33  1  0
 31 33  1  0
 27 34  1  0
 29 34  1  0
M  END

><pIC50 value against TTDR00538>
8.82390874094432

><pIC50 value against TTDS00249>
8.04575749056067

$$$$

  CDK    6/4/10,11:42

 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.3931   -3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -5.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -4.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -3.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -3.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -3.9284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -3.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -4.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -5.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -5.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -6.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -5.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -5.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -4.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -3.9231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -2.6883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -6.3919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077   -3.5251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -6.0027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.87289520163519

><pIC50 value against TTDS00249>
5.18775530319963

$$$$

  SciTegic05231210502D

 39 43  0  0  0  0            999 V2000
    3.5109   -2.1881    0.0000 C   0  0
    2.7572   -1.8526    0.0000 S   0  0
    2.0036   -1.5170    0.0000 O   0  0
    2.4217   -2.6062    0.0000 O   0  0
    3.0928   -1.0989    0.0000 C   0  0
    3.9133   -1.0126    0.0000 C   0  0
    4.2488   -0.2590    0.0000 N   0  0
    5.0693   -0.1727    0.0000 C   0  0
    5.4049    0.5809    0.0000 C   0  0
    4.9924    1.2954    0.0000 C   0  0
    5.5444    1.9085    0.0000 C   0  0
    6.2981    1.5730    0.0000 C   0  0
    6.2119    0.7525    0.0000 O   0  0
    7.0126    1.9855    0.0000 C   0  0
    7.0126    2.8105    0.0000 C   0  0
    7.7270    3.2230    0.0000 C   0  0
    8.4415    2.8105    0.0000 C   0  0
    9.1560    3.2230    0.0000 N   0  0
    9.8704    2.8105    0.0000 C   0  0
    9.8704    1.9855    0.0000 N   0  0
    9.1560    1.5730    0.0000 C   0  0
    9.1560    0.7480    0.0000 N   0  0
    8.4415    0.3355    0.0000 C   0  0
    7.7270    0.7480    0.0000 C   0  0
    7.0126    0.3355    0.0000 C   0  0
    7.0126   -0.4895    0.0000 C   0  0
    6.2981   -0.9020    0.0000 O   0  0
    6.2981   -1.7270    0.0000 C   0  0
    5.5836   -2.1395    0.0000 C   0  0
    5.5836   -2.9645    0.0000 C   0  0
    4.8691   -3.3770    0.0000 C   0  0
    4.1547   -2.9645    0.0000 C   0  0
    4.1547   -2.1395    0.0000 C   0  0
    4.8691   -1.7270    0.0000 C   0  0
    7.7270   -0.9020    0.0000 C   0  0
    7.7270   -1.7270    0.0000 Br  0  0
    8.4415   -0.4895    0.0000 C   0  0
    8.4415    1.9855    0.0000 C   0  0
    7.7270    1.5730    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 26 35  1  0
 35 36  1  0
 35 37  2  0
 23 37  1  0
 21 38  1  0
 17 38  1  0
 38 39  2  0
 14 39  1  0
M  END

><pIC50 value against TTDR00538>
7.60205999132796

><pIC50 value against TTDS00249>
7.60205999132796

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.7667   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -5.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8 15  2  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11 20  2  0     0  0
 12 19  2  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17  5  1  0     0  0
 18 16  1  0     0  0
 19 23  1  0     0  0
 20 21  1  0     0  0
 21 13  1  0     0  0
 22 18  2  0     0  0
 23 21  2  0     0  0
 24  6  1  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 26  1  0     0  0
 28 26  2  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 28  1  0     0  0
 32 31  2  0     0  0
  4  7  2  0     0  0
 10 14  2  0     0  0
 12 11  1  0     0  0
  8  5  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.79588001734407

><pIC50 value against TTDS00249>
6.16749108729376

$$$$

  CDK    9/16/09,9:45

 19 20  0  0  0  0  0  0  0  0999 V2000
   14.8390  -21.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8378  -22.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5507  -22.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2701  -22.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2669  -21.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5487  -21.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5449  -20.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9794  -21.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6958  -21.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4083  -21.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1206  -21.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8325  -21.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8289  -20.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1073  -20.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3984  -20.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243  -21.2990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.5494  -23.7764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   20.5407  -20.0373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.9752  -20.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
  3 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 19  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.52476477739587

><pIC50 value against TTDS00249>
5.22402566887063

$$$$

  CDK    9/16/09,9:58

 26 29  0  0  0  0  0  0  0  0999 V2000
   18.2436  -20.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2674  -20.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9959  -21.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9361  -19.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6649  -20.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6946  -20.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4254  -21.3237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1271  -20.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0933  -20.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3622  -19.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3291  -18.8441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0271  -18.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7595  -18.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4570  -18.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4224  -17.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6850  -17.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9936  -17.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1186  -17.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0819  -16.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7781  -15.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5085  -16.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2042  -15.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1680  -14.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4303  -14.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7377  -14.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5144  -19.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 26  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.01

><pIC50 value against TTDS00249>
6.58004425151024

$$$$

          11280715212D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   12.3417   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1042   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3375   -8.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3375   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8750   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6417   -6.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5750   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6292   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8667   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -7.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8125   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1042   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -6.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1042   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6292   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -8.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -8.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8625   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3917   -5.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.1000   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3917   -4.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2250   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 14  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  6  3  0     0  0
  8  2  1  0     0  0
  9 15  1  0     0  0
 10 11  1  0     0  0
 11 16  2  0     0  0
 12 29  1  0     0  0
 13  2  2  0     0  0
 14  3  1  0     0  0
 15 18  1  0     0  0
 16  5  1  0     0  0
 17 23  1  0     0  0
 18 13  1  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21  9  2  0     0  0
 22 32  1  0     0  0
 23 26  2  0     0  0
 24  8  2  0     0  0
 25 10  1  0     0  0
 26 16  1  0     0  0
 27 18  2  0     0  0
 28 17  1  0     0  0
 29 20  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
  4  8  1  0     0  0
 24 27  1  0     0  0
 17 10  2  0     0  0
 22 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.64016451766011

><pIC50 value against TTDS00249>
5.0584885673656

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.8165   -2.7773    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8789   -1.4414    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3329   -2.1320    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0819   -1.6599    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0447   -2.4867    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3113   -2.8660    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6147   -2.4198    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6559   -1.5902    0.0000 N   0  0  0  0  0  0           0  0  0
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   -3.1702   -0.6696    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4304   -0.3905    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7371    0.0566    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0024   -0.3244    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.6517    0.9463    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6872    0.1248    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4795   -0.0953    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9337    0.5901    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4221    1.2339    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6430    2.0287    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4418    2.2350    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0182    1.6454    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8163    1.8510    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0379    2.6466    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4550    3.2365    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6590    3.0277    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3941    1.2619    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.9843   -0.5358    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5071   -1.1740    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3212   -1.0404    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8441   -1.6785    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.6125   -0.2685    0.0000 O   0  0  0  0  0  0           0  0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 30 31  1  0     0  0
  6  7  2  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.85387196432176

><pIC50 value against TTDS00249>
6.95860731484177

$$$$

  SciTegic08171211332D

 40 45  0  0  0  0            999 V2000
    2.1189   -8.4740    0.0000 F   0  0
    1.6363   -9.1426    0.0000 C   0  0
    0.8160   -9.0591    0.0000 C   0  0
    0.3335   -9.7277    0.0000 C   0  0
    0.6713  -10.4799    0.0000 C   0  0
    1.4916  -10.5635    0.0000 C   0  0
    1.8293  -11.3157    0.0000 C   0  0
    1.3468  -11.9843    0.0000 O   0  0
    1.6846  -12.7365    0.0000 C   0  0
    1.2021  -13.4052    0.0000 C   0  0
    1.5399  -14.1574    0.0000 C   0  0
    2.3602  -14.2410    0.0000 C   0  0
    2.6980  -14.9931    0.0000 N   0  0
    2.2154  -15.6618    0.0000 C   0  0
    1.3952  -15.5782    0.0000 N   0  0
    0.9126  -16.2469    0.0000 C   0  0
    1.2503  -16.9990    0.0000 N   0  0
    2.0707  -17.0826    0.0000 C   0  0
    2.4085  -17.8349    0.0000 C   0  0
    3.2288  -17.9184    0.0000 C   0  0
    3.7113  -17.2498    0.0000 C   0  0
    3.3736  -16.4976    0.0000 C   0  0
    2.5532  -16.4140    0.0000 C   0  0
    4.5317  -17.3333    0.0000 C   0  0
    4.9462  -18.0462    0.0000 C   0  0
    5.7522  -17.8721    0.0000 C   0  0
    5.8358  -17.0518    0.0000 C   0  0
    6.5485  -16.6373    0.0000 C   0  0
    6.5460  -15.8127    0.0000 N   0  0
    7.2586  -15.3982    0.0000 C   0  0
    7.2561  -14.5736    0.0000 C   0  0
    6.5407  -14.1635    0.0000 S   0  3
    6.5380  -13.3390    0.0000 O   0  5
    5.8278  -14.5781    0.0000 C   0  0
    5.8305  -15.4027    0.0000 C   0  0
    5.0814  -16.7189    0.0000 O   0  0
    2.8428  -13.5723    0.0000 C   0  0
    2.5050  -12.8201    0.0000 C   0  0
    2.9875  -12.1515    0.0000 Cl  0  0
    1.9741   -9.8949    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 23  2  0
 18 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 29 35  1  0
 27 36  1  0
 24 36  1  0
 12 37  1  0
 37 38  2  0
  9 38  1  0
 38 39  1  0
  6 40  2  0
  2 40  1  0
M  CHG  2  32   1  33  -1
M  END

><pIC50 value against TTDR00538>
7.55284196865778

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  SciTegic03161210572D

 37 40  0  0  0  0            999 V2000
    4.0465  -16.5266    0.0000 C   0  0
    4.4564  -17.2454    0.0000 C   0  0
    5.2819  -17.2489    0.0000 C   0  0
    5.6986  -16.5342    0.0000 C   0  0
    5.2837  -15.8147    0.0000 C   0  0
    4.4595  -15.8148    0.0000 C   0  0
    5.6914  -17.9651    0.0000 Cl  0  0
    6.5236  -16.5362    0.0000 O   0  0
    6.9379  -15.8228    0.0000 C   0  0
    7.7630  -15.8248    0.0000 C   0  0
    3.2215  -16.5235    0.0000 N   0  0
    2.8063  -17.2365    0.0000 C   0  0
    1.9822  -17.2287    0.0000 C   0  0
    1.5671  -17.9407    0.0000 C   0  0
    1.9458  -18.6578    0.0000 N   0  0
    2.8063  -18.6583    0.0000 C   0  0
    3.2489  -17.9455    0.0000 N   0  0
    8.1704  -16.5400    0.0000 C   0  0
    8.9947  -16.5423    0.0000 C   0  0
    9.4098  -15.8283    0.0000 C   0  0
    8.9946  -15.1104    0.0000 C   0  0
    8.1716  -15.1116    0.0000 C   0  0
    0.7420  -17.9372    0.0000 C   0  0
    9.4052  -17.2581    0.0000 F   0  0
    1.5746  -16.5113    0.0000 C   0  0
    0.7495  -16.5056    0.0000 C   0  0
    0.3419  -15.7884    0.0000 C   0  0
    0.7604  -15.0807    0.0000 C   0  0
    0.3535  -14.3639    0.0000 C   0  0
   -0.4724  -14.3578    0.0000 C   0  0
   -0.8897  -15.0745    0.0000 C   0  0
   -0.4803  -15.7884    0.0000 C   0  0
   -0.8810  -13.6410    0.0000 C   0  0
   -1.7060  -13.6364    0.0000 N   0  0
   -2.1225  -14.3487    0.0000 C   0  0
   -1.7139  -15.0655    0.0000 C   0  0
   -2.9475  -14.3442    0.0000 C   0  0
 10 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 19 24  1  0
 11 12  1  0
 13 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 30 33  1  0
  4  8  1  0
 33 34  1  0
 16 17  2  0
 34 35  1  0
 17 12  1  0
 35 36  1  0
 35 37  1  0
M  END

><pIC50 value against TTDR00538>
7.61978875828839

><pIC50 value against TTDS00249>
7.52287874528034

$$$$

  CDK    9/16/09,10:0

 35 39  0  0  0  0  0  0  0  0999 V2000
   -0.0978   -9.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991  -10.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139  -10.5813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -8.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -8.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -6.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -6.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -6.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -8.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -6.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -6.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -6.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121   -5.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -6.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -6.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -6.9101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -8.1249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311  -10.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190  -10.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -9.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -9.0795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -9.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182  -10.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027  -10.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -9.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -9.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704  -10.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239  -10.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916  -10.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096   -9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 35  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.69897000433602

><pIC50 value against TTDS00249>
6.83564714421556

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   10.5109   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2265   -2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9418   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9426   -1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6598   -2.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726   -1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3679   -0.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6543   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930   -2.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771   -1.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499    0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3599    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0738    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7875    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7836    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0601    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4957    1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    1.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5762    2.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3837    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8030    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6291    2.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0367    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164    3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7917    3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   -0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -0.5772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    0.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6331    1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  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 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.85387196432176

><pIC50 value against TTDS00249>
5.22914798835786

$$$$

  CDK    9/16/09,9:20

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.3611    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3599    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0747    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7912    1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7883    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0729    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5012    2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2172    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9302    2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6462    1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9270    3.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2204    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2197    0.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6465    2.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6451    0.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6469    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0742    1.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0731    1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3588    0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3566    2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7887    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
  8 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  3  0  0  0  0 
  1  2  2  0  0  0  0 
  1 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
  2 15  1  0  0  0  0 
 10 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
 10 20  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 17  2  0  0  0  0 
 18 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 17 21  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.05551732784983

><pIC50 value against TTDS00249>
5

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.3417   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1375   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8542   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3042   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -4.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8542    0.9583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 11  2  0     0  0
  9  2  1  0     0  0
 10 20  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 26  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 21  1  0     0  0
 20 25  1  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 19  1  0     0  0
 24 12  1  0     0  0
 25  6  2  0     0  0
 26 17  1  0     0  0
 27 16  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
  3  5  1  0     0  0
 13 27  1  0     0  0
 19 22  2  0     0  0
 10  8  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.95860731484178

><pIC50 value against TTDS00249>
5.95860731484178

$$$$

          11280715502D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    0.2402  -30.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2391  -31.1023    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9539  -31.5152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9521  -29.8622    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6675  -30.2713    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6682  -31.0982    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3835  -31.5091    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0986  -31.0944    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0938  -30.2644    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3779  -29.8572    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3735  -29.0322    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0858  -28.6159    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8015  -29.0301    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5132  -28.6145    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5093  -27.7886    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7876  -27.3801    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0788  -27.7981    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4743  -29.8626    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1887  -30.2753    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9033  -29.8630    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1885  -31.1003    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6208  -29.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7804  -26.5551    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2210  -27.3714    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.3359  -29.0385    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3370  -28.2135    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0520  -27.8020    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0480  -26.9740    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7589  -26.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4753  -26.9726    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4761  -27.7985    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7606  -28.2145    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1887  -26.5583    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  2  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  1  2  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9.30102999566398

><pIC50 value against TTDS00249>
9.15490195998574

$$$$

          11280715422D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
   -0.4375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1208   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4833   -0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1750   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1750   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.4458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9125    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9083   -0.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6417    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3250    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5792   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9083   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 14  2  0     0  0
 24 26  2  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 31  1  0     0  0
 28 22  1  0     0  0
 29 12  1  0     0  0
 30 28  1  0     0  0
 31 21  1  0     0  0
 32 27  1  0     0  0
 33 27  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 36 30  2  0     0  0
 37 34  1  0     0  0
 38 35  2  0     0  0
 39 36  1  0     0  0
 40 39  2  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 40 38  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.27572413039921

><pIC50 value against TTDS00249>
7.11918640771921

$$$$

          11280715482D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    4.0625   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6292   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1917   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1292   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -2.9500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7625   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.8417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11 14  2  0     0  0
 12 13  1  0     0  0
 13 15  2  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 23  2  0     0  0
 20 25  2  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23 26  1  0     0  0
 24 12  1  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 17  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 28  1  0     0  0
 31 19  1  0     0  0
 32 23  1  0     0  0
 33 27  1  0     0  0
 34 30  1  0     0  0
 35 36  1  0     0  0
 36 32  2  0     0  0
  4 11  1  0     0  0
  9 17  2  0     0  0
 12 16  2  0     0  0
 29 30  1  0     0  0
 31 35  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00249>
8.30102999566398

$$$$

  CDK    9/16/09,9:48

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.0365  -25.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377  -26.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280  -26.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300  -24.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151  -25.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114  -26.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111  -25.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938  -24.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338  -23.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481  -24.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147  -26.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986  -26.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320  -26.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974  -27.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767  -27.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061  -27.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306  -28.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549  -28.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340  -28.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498  -29.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193  -25.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981  -26.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932  -29.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  1  0  0  0  0 
 14 13  1  0  0  0  0 
 13 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 12  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11  7  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 20  1  0  0  0  0 
  4  9  1  0  0  0  0 
 11 21  1  1  0  0  0 
  4  1  1  0  0  0  0 
 12 22  1  1  0  0  0 
  1 10  1  0  0  0  0 
 18 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.46852108295775

><pIC50 value against TTDS00249>
6.01772876696043

$$$$

          11280715202D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    4.1500   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2875   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -9.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7000   -4.9167    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.5542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 21  2  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 14  2  0     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
  7 12  1  0     0  0
 13  4  1  0     0  0
 15 22  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.18

><pIC50 value against TTDS00249>
5.1771783546969

$$$$

  SciTegic03161210572D

 36 39  0  0  0  0            999 V2000
   15.5463   -0.8214    0.0000 C   0  0
   15.9561   -1.5401    0.0000 C   0  0
   16.7816   -1.5436    0.0000 C   0  0
   17.1982   -0.8291    0.0000 C   0  0
   16.7834   -0.1096    0.0000 C   0  0
   15.9592   -0.1097    0.0000 C   0  0
   17.1910   -2.2598    0.0000 Cl  0  0
   18.0232   -0.8311    0.0000 O   0  0
   18.4375   -0.1176    0.0000 C   0  0
   19.2625   -0.1196    0.0000 C   0  0
   14.7213   -0.8183    0.0000 N   0  0
   14.3061   -1.5312    0.0000 C   0  0
   13.4821   -1.5234    0.0000 C   0  0
   13.0670   -2.2355    0.0000 C   0  0
   13.4769   -2.9525    0.0000 N   0  0
   14.3061   -2.9529    0.0000 C   0  0
   14.7175   -2.2403    0.0000 N   0  0
   19.6699   -0.8348    0.0000 C   0  0
   20.4941   -0.8372    0.0000 C   0  0
   20.9092   -0.1232    0.0000 C   0  0
   20.4940    0.5947    0.0000 C   0  0
   19.6711    0.5935    0.0000 C   0  0
   12.2420   -2.2320    0.0000 C   0  0
   13.0745   -0.8061    0.0000 C   0  0
   12.6647   -0.0894    0.0000 C   0  0
   20.9046   -1.5529    0.0000 F   0  0
   12.2555    0.6269    0.0000 C   0  0
   12.6741    1.3364    0.0000 C   0  0
   12.2655    2.0523    0.0000 C   0  0
   11.4397    2.0564    0.0000 C   0  0
   11.0241    1.3388    0.0000 C   0  0
   11.4351    0.6259    0.0000 C   0  0
   10.1991    1.3396    0.0000 C   0  0
    9.7873    2.0545    0.0000 N   0  0
    8.9623    2.0553    0.0000 C   0  0
   10.2005    2.7685    0.0000 C   0  0
 10 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 13 24  1  0
 11 12  1  0
 24 25  3  0
  6  1  1  0
 19 26  1  0
 12 13  2  0
 25 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 31 33  1  0
  4  8  1  0
 33 34  1  0
 16 17  2  0
 34 35  1  0
 17 12  1  0
 34 36  1  0
M  END

><pIC50 value against TTDR00538>
7.25963731050576

><pIC50 value against TTDS00249>
7.13667713987954

$$$$

  CDK    9/16/09,9:49

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.1234  -14.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437  -15.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5450  -14.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345  -14.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8280  -16.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167  -15.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993  -16.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290  -16.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6502  -16.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929  -16.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438  -15.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0023  -14.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538  -13.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466  -13.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883  -14.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398  -15.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812  -14.1139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607  -14.4357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9753  -14.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9698  -15.6753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6837  -16.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4004  -15.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3988  -14.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6844  -14.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1130  -14.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818  -13.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3957  -13.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3932  -12.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1065  -11.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1060  -11.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914  -10.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755  -11.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6744  -11.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  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 TTDR00538>
7.79588001734407

><pIC50 value against TTDS00249>
8.15490195998574

$$$$

          11280715422D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
    0.1875   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4250   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6375   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2458   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6750   -0.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6042    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9875    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8958   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6750   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    0.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -5.8958   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0708   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5000   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6458   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 34  1  0     0  0
 16 17  1  0     0  0
 17 19  2  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 25  1  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 14  2  0     0  0
 25 32  2  0     0  0
 26 28  1  0     0  0
 27 29  1  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 27  1  0     0  0
 32 19  1  0     0  0
 33 23  1  0     0  0
 34 22  1  0     0  0
 35 12  1  0     0  0
 36 33  1  0     0  0
 37 31  1  0     0  0
 38 35  1  0     0  0
 39 36  2  0     0  0
 40 36  1  0     0  0
 41 38  1  0     0  0
 42 39  1  0     0  0
 43 40  2  0     0  0
 44 43  1  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 20 16  2  0     0  0
 31 26  1  0     0  0
 44 42  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.65560772631489

><pIC50 value against TTDS00249>
6.77211329538633

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -4.2223   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2234   -3.6398    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5086   -4.0527    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7922   -3.6394    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7950   -2.8088    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5104   -2.3997    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0770   -4.0507    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9382   -4.0518    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3632   -3.6371    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6481   -4.0485    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6515   -4.8719    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0628   -5.2832    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7776   -4.8695    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7736   -4.0403    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0588   -3.6327    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3666   -5.2834    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4933   -5.2800    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4957   -6.1050    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7808   -6.5174    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7829   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4991   -7.7529    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2092   -6.5110    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2141   -7.3315    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9211   -6.0942    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6333   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3458   -5.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -5.6700    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7745   -5.2540    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7703   -4.4278    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0482   -4.0192    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3392   -4.4376    0.0000 C   0  0  0  0  0  0           0  0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
 11 16  1  0     0  0
  2  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.13076828026902

><pIC50 value against TTDS00249>
6.85387196432176

$$$$

          02060813472D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
   -1.8312  -22.7454    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8312  -21.4113    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3183  -22.0784    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0874  -20.6254    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0495  -21.6674    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0495  -22.4893    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3322  -22.9043    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3810  -22.4893    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3810  -21.6674    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3322  -21.2523    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3322  -20.4304    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3810  -20.0153    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0940  -20.4304    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0940  -18.7784    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3809  -19.1934    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8072  -19.1934    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8072  -20.0153    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5931  -20.2714    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0759  -19.6044    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5931  -18.9373    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8450  -18.1515    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6599  -18.0231    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1820  -18.6629    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9969  -18.5345    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2896  -17.7663    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7716  -17.1265    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9567  -17.2549    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5150  -19.1744    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.8945  -20.4536    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2308  -19.7021    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500  -19.7866    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2218  -20.5937    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5086  -21.0046    0.0000 C   0  0  0  0  0  0           0  0  0
  1  6  1  0     0  0
  5  2  2  0     0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  2  4  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.30102999566398

><pIC50 value against TTDS00249>
6.44369749923271

$$$$

  SciTegic04151115542D

 39 43  0  0  0  0            999 V2000
   13.9027   -1.8750    0.0000 C   0  0
   13.9016   -2.7023    0.0000 C   0  0
   14.6164   -3.1152    0.0000 C   0  0
   14.6146   -1.4622    0.0000 C   0  0
   15.3300   -1.8713    0.0000 C   0  0
   15.3307   -2.6982    0.0000 C   0  0
   16.0460   -3.1091    0.0000 N   0  0
   16.7611   -2.6944    0.0000 C   0  0
   16.7563   -1.8644    0.0000 N   0  0
   16.0404   -1.4572    0.0000 C   0  0
   16.0360   -0.6322    0.0000 N   0  0
   16.7483   -0.2159    0.0000 C   0  0
   17.4603   -0.6280    0.0000 C   0  0
   18.1721   -0.2124    0.0000 C   0  0
   18.1682    0.6134    0.0000 C   0  0
   17.4465    1.0220    0.0000 C   0  0
   16.7377    0.6040    0.0000 C   0  0
   18.8886   -0.6215    0.0000 Cl  0  0
   18.8799    1.0307    0.0000 O   0  0
   19.5971    0.6229    0.0000 C   0  0
   20.3088    1.0401    0.0000 C   0  0
   21.0240    0.6298    0.0000 C   0  0
   21.7353    1.0463    0.0000 C   0  0
   21.7302    1.8722    0.0000 C   0  0
   21.0080    2.2797    0.0000 C   0  0
   20.2997    1.8608    0.0000 C   0  0
   22.4522    0.6382    0.0000 F   0  0
   13.1903   -1.4628    0.0000 C   0  0
   13.1914   -0.6367    0.0000 C   0  0
   12.4777   -0.2244    0.0000 C   0  0
   11.7623   -0.6372    0.0000 C   0  0
   11.7652   -1.4664    0.0000 C   0  0
   12.4795   -1.8749    0.0000 C   0  0
   11.0523   -1.8816    0.0000 C   0  0
   10.3362   -1.4718    0.0000 C   0  0
    9.6233   -1.8870    0.0000 C   0  0
    8.9073   -1.4772    0.0000 N   0  0
    9.6264   -2.7120    0.0000 O   0  0
    8.1944   -1.8924    0.0000 O   0  0
  8  9  1  0
 15 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 12 13  2  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 28  1  0
  1 28  1  0
 15 16  1  0
 32 34  1  0
  7  8  2  0
 34 35  2  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  1  0
  5  4  2  0
 36 38  2  0
 14 18  1  0
 37 39  1  0
M  END

><pIC50 value against TTDR00538>
7.74472749489669

><pIC50 value against TTDS00249>
7.95860731484177

$$$$

  CDK    6/4/10,11:42

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0981   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252   -1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431   -2.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569   -2.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   -2.6816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3858   -2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648   -2.5281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6529   -1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713   -1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3855   -1.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299   -0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   -1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.23807216157947

><pIC50 value against TTDS00249>
5.03763066432998

$$$$

          11280715212D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    1.6667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9042   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6250   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3875   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9208   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875    0.0583    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.9542    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15  7  2  0     0  0
 16  9  1  0     0  0
 17 14  1  0     0  0
 18 16  2  0     0  0
 19 14  2  0     0  0
 20 17  2  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 25  2  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
  8 12  1  0     0  0
 15  4  1  0     0  0
 21 26  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.09151498112135

><pIC50 value against TTDS00249>
5.32975414692588

$$$$

  CDK    9/16/09,10:0

 39 43  0  0  0  0  0  0  0  0999 V2000
   13.3768  -16.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3755  -16.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0885  -17.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0865  -15.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0825  -14.8630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3662  -14.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3667  -13.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6512  -13.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9376  -13.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9441  -14.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6603  -14.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208  -13.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5088  -13.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918  -13.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7916  -12.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755  -12.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626  -12.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702  -13.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0868  -13.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597  -13.6701    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331  -14.8849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8051  -16.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8057  -16.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5936  -17.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0801  -16.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5927  -15.8394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9073  -16.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3927  -17.1711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1772  -16.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1765  -16.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3918  -15.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8448  -17.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5983  -17.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2660  -17.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0195  -17.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6872  -17.6969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.2652  -18.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2236  -17.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1559  -18.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
  1  2  2  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  2  0  0  0  0 
 36 37  1  0  0  0  0 
  7  8  1  0  0  0  0 
 36 38  2  0  0  0  0 
 17 18  1  0  0  0  0 
 36 39  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.15490195998574

><pIC50 value against TTDS00249>
6.94692155651658

$$$$

  SciTegic01161211232D

 29 30  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.8926   -1.4991    0.0000 C   0  0
    4.9319   -2.0991    0.0000 N   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2995   -2.9981    0.0000 N   0  0
    2.6003   -3.7467    0.0000 C   0  0
    2.6056   -5.2467    0.0000 C   0  0
    3.9072   -5.9922    0.0000 C   0  0
    5.2037   -5.2377    0.0000 C   0  0
    6.2450   -5.8341    0.0000 F   0  0
    5.1985   -3.7377    0.0000 C   0  0
    3.8969   -2.9922    0.0000 C   0  0
    6.4956   -2.9828    0.0000 C   0  0
    7.5373   -3.5786    0.0000 F   0  0
    6.4911   -1.7829    0.0000 F   0  0
    7.5325   -2.3788    0.0000 F   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9072   -2.7019    0.0000 C   0  0
   10.2984   -1.4947    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 11 24  2  0
 24  5  1  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
 27 28  1  0
M  END

><pIC50 value against TTDR00538>
6.79588001734407

><pIC50 value against TTDS00249>
6.79588001734407

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    5.0508   -8.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -8.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -9.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -7.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -8.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -8.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -9.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   -8.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -9.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -8.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -6.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -6.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218   -6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179   -5.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953   -5.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290   -5.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7857   -5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1096   -4.4421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159   -4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348   -4.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1598   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5668   -4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470   -3.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3235   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -9.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -8.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -9.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -8.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486  -10.2245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635  -10.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833  -10.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687  -10.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -7.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -6.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5881   -4.4498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 38  1  0  0  0  0 
 19 14  1  0  0  0  0 
 38 39  1  0  0  0  0 
 20 21  2  0  0  0  0 
 18 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.79588001734407

><pIC50 value against TTDS00249>
7.42021640338319

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -0.4083   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -2.3500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1958   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3042   -2.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5083   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9208   -1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4458   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  9  2  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 16  1  0     0  0
 20 13  1  0     0  0
 21 17  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
  2  5  2  0     0  0
  8 10  2  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00249>
5.14266750356873

$$$$

          05270816392D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    7.1777  -27.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1766  -28.1857    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8914  -28.5985    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8896  -26.9455    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6050  -27.3547    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6057  -28.1815    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3210  -28.5925    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0361  -28.1777    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0313  -27.3477    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3154  -26.9405    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3110  -26.1155    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0233  -25.6992    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7353  -26.1114    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7215  -24.4614    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0127  -24.8793    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8871  -26.1205    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1714  -25.7102    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1690  -24.8852    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4582  -26.1248    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7425  -25.7144    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4606  -26.9498    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4432  -24.8699    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4470  -25.6943    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2323  -25.9455    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7138  -25.2762    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2261  -24.6116    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4767  -23.8268    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2929  -23.7015    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8742  -24.2860    0.0000 S   0  0  0  0  0  0           0  0  0
   14.6118  -23.9146    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4865  -23.0983    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6715  -22.9654    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7429  -24.8906    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0313  -24.4803    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3156  -24.8914    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3161  -25.7174    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0323  -26.1322    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  5  4  2  0     0  0
 17 18  1  1     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 22 23  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
  2  3  1  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 23  1  0     0  0
  3  6  2  0     0  0
 22 14  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 20 33  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
  1  2  2  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 20 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.79588001734407

><pIC50 value against TTDS00249>
8.56863623584101

$$$$

  CDK    9/16/09,10:0

 40 45  0  0  0  0  0  0  0  0999 V2000
   11.8002  -24.0803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7990  -24.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5119  -25.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5099  -23.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5061  -22.8426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7898  -22.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7901  -21.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0746  -21.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611  -21.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676  -22.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0837  -22.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6442  -21.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9323  -21.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2153  -21.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151  -20.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4990  -19.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860  -20.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7937  -21.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103  -21.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832  -21.6497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566  -22.8645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2287  -24.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2292  -24.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0171  -25.1591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5036  -24.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0162  -23.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3308  -24.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8163  -25.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6006  -24.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6001  -24.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8153  -23.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2684  -25.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0218  -25.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6896  -25.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4431  -25.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1077  -25.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8605  -25.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9468  -24.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2740  -24.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5237  -24.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
  1  2  2  0  0  0  0 
 35 36  2  0  0  0  0 
 16 17  2  0  0  0  0 
 36 37  1  0  0  0  0 
  7  8  1  0  0  0  0 
 37 38  2  0  0  0  0 
 17 18  1  0  0  0  0 
 38 39  1  0  0  0  0 
 22  4  2  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.26760624017703

><pIC50 value against TTDS00249>
6.0467236633327

$$$$

  SciTegic02291217272D

 35 38  0  0  0  0            999 V2000
   -2.0515   -9.7381    0.0000 N   0  0
   -2.0527  -10.5655    0.0000 C   0  0
   -1.3379  -10.9784    0.0000 N   0  0
   -0.6213  -10.5651    0.0000 C   0  0
   -0.6242   -9.7344    0.0000 C   0  0
   -1.3397   -9.3253    0.0000 C   0  0
   -1.3421   -8.5003    0.0000 N   0  0
    0.0938  -10.9764    0.0000 O   0  0
    0.8077  -10.5628    0.0000 C   0  0
    1.5195  -10.9746    0.0000 C   0  0
    2.2328  -10.5617    0.0000 C   0  0
    2.2320   -9.7357    0.0000 C   0  0
    1.5118   -9.3245    0.0000 C   0  0
    0.8014   -9.7398    0.0000 C   0  0
   -2.0578   -8.0898    0.0000 C   0  0
   -2.0569   -7.2656    0.0000 C   0  0
   -2.7719   -6.8552    0.0000 C   0  0
   -3.4861   -7.2700    0.0000 C   0  0
   -3.4810   -8.0992    0.0000 C   0  0
   -2.7656   -8.5059    0.0000 C   0  0
   -4.1929   -8.5165    0.0000 Cl  0  0
   -4.2025   -6.8606    0.0000 O   0  0
   -4.2060   -6.0355    0.0000 C   0  0
   -3.4932   -5.6199    0.0000 C   0  0
   -2.7756   -6.0317    0.0000 C   0  0
   -2.0633   -5.6168    0.0000 C   0  0
   -2.0664   -4.7909    0.0000 C   0  0
   -2.7878   -4.3816    0.0000 C   0  0
   -3.4970   -4.7989    0.0000 C   0  0
   -1.3473   -6.0266    0.0000 F   0  0
    1.5076   -8.4995    0.0000 N   0  0
    2.2200   -8.0833    0.0000 C   0  0
    2.2158   -7.2583    0.0000 O   0  0
    2.9366   -8.4922    0.0000 C   0  0
    2.9408   -9.3172    0.0000 C   0  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 15 16  2  0
 32 34  1  0
  4  8  1  0
 34 35  2  0
M  END

><pIC50 value against TTDR00538>
7.43179827593301

><pIC50 value against TTDS00249>
7.53760200210104

$$$$

  CDK    9/16/09,9:58

 30 35  0  0  0  0  0  0  0  0999 V2000
    8.9736    0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4008    0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4056   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1931   -0.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1853    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6706   -0.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4864   -0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8180    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3276    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135    1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6830    1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9673    1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    2.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2533    3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2596    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5442    1.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406    2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525    2.9394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    2.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    3.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    3.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  9  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8  5  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 20  2  0  0  0  0 
  1  2  1  0  0  0  0 
 19 18  2  0  0  0  0 
 18 15  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  4  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  1  2  0  0  0  0 
  9 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 19  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 24  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 
  2  3  2  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  2  0  0  0  0 
 13  8  1  0  0  0  0 
 28 29  1  0  0  0  0 
  3  6  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.30016227413275

><pIC50 value against TTDS00249>
5.80134291304558

$$$$

  SciTegic04151115542D

 28 32  0  0  0  0            999 V2000
    0.7696  -17.3811    0.0000 N   0  0
    1.4852  -16.9684    0.0000 C   0  0
    1.4823  -16.1388    0.0000 N   0  0
    0.7678  -15.7302    0.0000 C   0  0
    0.0556  -16.9688    0.0000 N   0  0
    0.0523  -16.1409    0.0000 C   0  0
   -0.7354  -15.8881    0.0000 C   0  0
   -1.2201  -16.5601    0.0000 C   0  0
   -0.7306  -17.2277    0.0000 C   0  0
    0.7671  -14.9062    0.0000 N   0  0
    1.4804  -14.4936    0.0000 C   0  0
    2.1916  -14.9054    0.0000 C   0  0
    2.1852  -13.2575    0.0000 C   0  0
    1.4754  -13.6716    0.0000 C   0  0
    2.9041  -13.6686    0.0000 C   0  0
    2.9077  -14.4893    0.0000 C   0  0
    3.6894  -14.7395    0.0000 C   0  0
    4.1689  -14.0734    0.0000 N   0  0
    3.6828  -13.4118    0.0000 N   0  0
    4.0913  -12.6962    0.0000 C   0  0
   -1.1387  -15.1696    0.0000 C   0  0
   -1.9643  -15.1645    0.0000 N   0  0
   -2.3714  -14.4453    0.0000 C   0  0
   -3.1932  -14.4383    0.0000 C   0  0
   -3.6142  -15.1488    0.0000 C   0  0
   -3.2071  -15.8680    0.0000 C   0  0
   -2.3789  -15.8768    0.0000 C   0  0
   -4.4382  -15.1406    0.0000 N   0  0
 15 13  1  0
  2  3  1  0
 13 14  2  0
 14 11  1  0
 15 16  2  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
  7 21  1  0
  4 10  1  0
 21 22  1  0
 22 23  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 11 12  2  0
 12 16  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  5  1  1  0
 25 28  1  0
M  END

><pIC50 value against TTDR00538>
6.02227639471115

><pIC50 value against TTDS00249>
6.44369749923271

$$$$

  CDK    6/4/10,11:42

 27 29  0  0  0  0  0  0  0  0999 V2000
   -5.0806    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818    0.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712    3.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    1.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    1.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    3.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418    2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    3.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    3.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -0.6752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7952    2.1915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.70333480973847

><pIC50 value against TTDS00249>
5.46218090492673

$$$$

  SciTegic01161211253D

 33 35  0  0  0  0            999 V2000
    1.9027  -12.4750    0.0000 C   0  0
    1.9016  -13.3023    0.0000 C   0  0
    2.6164  -13.7152    0.0000 C   0  0
    2.6146  -12.0622    0.0000 C   0  0
    3.3300  -12.4713    0.0000 C   0  0
    3.3307  -13.2982    0.0000 C   0  0
    4.0460  -13.7091    0.0000 N   0  0
    4.7611  -13.2944    0.0000 C   0  0
    4.7563  -12.4644    0.0000 N   0  0
    4.0404  -12.0572    0.0000 C   0  0
    1.1882  -12.0626    0.0000 O   0  0
    4.0360  -11.2322    0.0000 N   0  0
    4.7483  -10.8159    0.0000 C   0  0  1  0  0  0
    0.4738  -12.4753    0.0000 C   0  0
   -0.2408  -12.0630    0.0000 C   0  0
   -0.9551  -12.4756    0.0000 C   0  0
   -1.6697  -12.0633    0.0000 C   0  0
   -2.3841  -12.4760    0.0000 C   0  0
   -3.0987  -12.0637    0.0000 C   0  0
   -3.8130  -12.4763    0.0000 C   0  0
   -4.5276  -12.0640    0.0000 N   0  0
   -3.8128  -13.3013    0.0000 O   0  0
   -5.2420  -12.4767    0.0000 O   0  0
    5.4650  -11.2246    0.0000 C   0  0
    5.4641  -12.0469    0.0000 C   0  0
    6.1799  -12.4556    0.0000 C   0  0
    6.8932  -12.0392    0.0000 C   0  0
    6.8861  -11.2100    0.0000 C   0  0
    6.1697  -10.8051    0.0000 C   0  0
    1.1868  -13.7143    0.0000 O   0  0
    0.4726  -13.3012    0.0000 C   0  0
    4.7439   -9.9909    0.0000 C   0  0
    7.6103  -12.4470    0.0000 F   0  0
 15 16  1  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 20 22  2  0
 21 23  1  0
  1 11  1  0
 13 24  1  0
  2  3  1  0
 24 25  2  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 29 24  1  0
 11 14  1  0
  2 30  1  0
  6  7  1  0
 30 31  1  0
 14 15  1  0
 13 32  1  1
  1  2  2  0
 27 33  1  0
M  END

><pIC50 value against TTDR00538>
6.90101036059882

><pIC50 value against TTDS00249>
6.75696195131371

$$$$

          05080814042D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
   -2.9440   -1.1366    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9453   -1.9642    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2323   -2.3771    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2343   -0.7238    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5162   -1.1326    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5151   -1.9599    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7992   -2.3710    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0838   -1.9556    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0889   -1.1252    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8054   -0.7180    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8100    0.1070    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2382    0.1012    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0979    0.5236    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6143    0.1114    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3259    0.5273    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3217    1.3532    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5999    1.7614    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1088    1.3432    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0333    1.7706    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0425    0.1185    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7506    1.3631    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4622    1.7805    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1764    1.3697    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875    1.7865    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8821    2.6123    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1598    3.0197    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4517    2.6006    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9545    0.5103    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6671    0.0945    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.4216    0.4293    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.9707   -0.1863    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5549   -0.8989    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7487   -0.7236    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5955    1.2357    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9840    1.7896    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3809    1.4884    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5548    2.2948    0.0000 O   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  1  1  0     0  0
 15 20  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
  4 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 11 13  1  0     0  0
 12 28  1  0     0  0
  3  6  2  0     0  0
 29 28  1  1     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 15 16  2  0     0  0
 30 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 34 36  1  0     0  0
  5  4  2  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.01322826573375

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

  CDK    9/16/09,10:0

 39 43  0  0  0  0  0  0  0  0999 V2000
   12.5338  -24.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5325  -25.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455  -26.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2435  -24.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2397  -23.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5233  -23.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5237  -22.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8082  -21.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0946  -22.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1012  -23.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8173  -23.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3777  -21.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657  -22.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9488  -21.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486  -21.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325  -20.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195  -21.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271  -21.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437  -22.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166  -22.3880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3902  -23.6028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9622  -24.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9627  -25.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7508  -25.8976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2372  -25.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7499  -24.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0645  -25.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5498  -25.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3343  -25.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3338  -24.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5489  -24.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0021  -26.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7555  -25.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4233  -26.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1767  -25.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8445  -26.4149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4225  -26.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3809  -25.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3131  -27.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
  1  2  2  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  2  0  0  0  0 
 36 37  1  0  0  0  0 
  7  8  1  0  0  0  0 
 36 38  2  0  0  0  0 
 17 18  1  0  0  0  0 
 36 39  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.86012091359876

><pIC50 value against TTDS00249>
6.8153085691824

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
   10.2027   -7.3458    0.0000 C   0  0
   10.2016   -8.1732    0.0000 C   0  0
   10.9164   -8.5860    0.0000 C   0  0
   11.6328   -8.1727    0.0000 C   0  0
   11.6300   -7.3422    0.0000 C   0  0
   10.9146   -6.9330    0.0000 C   0  0
   12.3444   -8.5867    0.0000 C   0  0
   12.3166   -9.4116    0.0000 N   0  0
   13.0924   -9.6923    0.0000 N   0  0
   13.5992   -9.0413    0.0000 C   0  0
   13.1365   -8.3582    0.0000 C   0  0
   14.4227   -9.0669    0.0000 C   0  0
   14.8107   -9.7962    0.0000 C   0  0
   15.6345   -9.8238    0.0000 C   0  0
   16.0712   -9.1228    0.0000 C   0  0
   15.6782   -8.3926    0.0000 C   0  0
   14.8556   -8.3686    0.0000 C   0  0
   13.3165  -10.4865    0.0000 C   0  0
   12.8098  -11.1375    0.0000 N   0  0
   13.2723  -11.8206    0.0000 C   0  0
   14.0650  -11.5918    0.0000 C   0  0
   14.0922  -10.7672    0.0000 S   0  0
   12.9916  -12.5964    0.0000 O   0  0
   16.8958   -9.1490    0.0000 O   0  0
   17.3307   -8.4479    0.0000 C   0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
 15 24  1  0
  5  6  2  0
 24 25  1  0
M  END

><pIC50 value against TTDR00538>
5.36957212497498

><pIC50 value against TTDS00249>
5.20690839982342

$$$$

          08180812472D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   10.1597    0.0275    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5907   -0.7996    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5875    0.0316    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8695    0.4403    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8714   -1.2130    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1588   -0.8031    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5490   -1.3539    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8843   -2.1049    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7018   -2.0174    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7240   -1.3529    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3124   -0.6379    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7293    0.0740    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3183    0.7886    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4925    0.7900    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0793    0.0710    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4926   -0.6405    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2543    0.0691    0.0000 F   0  0  0  0  0  0           0  0  0
   12.3000    0.4476    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0166    0.0386    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0180   -0.7851    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7337   -1.1939    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4471   -0.7778    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4403    0.0514    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7241    0.4565    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1512    0.4699    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7164    1.2815    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4270    1.7007    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4192    2.5256    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1298    2.9448    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8481    2.5390    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8540    1.7131    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5716    1.3074    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2831    1.7266    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2727    2.5559    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5547    2.9578    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5445    3.7827    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2538    4.2040    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  2  2  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
 24 26  1  0     0  0
  1  6  2  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
 16 11  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 15 17  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.32790214206428

><pIC50 value against TTDS00249>
6.36151074304536

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
   -0.6708   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.4333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5833   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8583   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    0.3083    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5000    0.4500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5792    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708   -0.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6250    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8750    2.2083    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.1250   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4000   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 16  2  0     0  0
 15 10  1  0     0  0
 16 26  1  0     0  0
 17 18  1  0     0  0
 18 21  2  0     0  0
 19 14  1  0     0  0
 20  7  2  0     0  0
 21  9  1  0     0  0
 22 29  1  0     0  0
 23 22  1  0     0  0
 24 15  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 15  2  0     0  0
 28 16  1  0     0  0
 29 33  2  0     0  0
 30 35  1  0     0  0
 31 14  1  0     0  0
 32 17  1  0     0  0
 33 21  1  0     0  0
 34 38  1  0     0  0
 35 28  2  0     0  0
 36 12  1  0     0  0
 37 30  1  0     0  0
 38 25  1  0     0  0
 39 34  1  0     0  0
 40 34  1  0     0  0
 41 36  1  0     0  0
 42 41  1  0     0  0
 12  8  1  0     0  0
 20  4  1  0     0  0
 22 17  2  0     0  0
 30 19  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.95860731484177

><pIC50 value against TTDS00249>
7.09151498112135

$$$$

          11280715122D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    2.0917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -1.7667    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6333   -2.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5750   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -3.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1083   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -1.4625    0.0000 Br  0  0  0  0  0  0           0  0  0
   -4.1583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  7  1  0     0  0
  5  4  3  0     0  0
  6  1  1  0     0  0
  7 13  1  0     0  0
  8 20  1  0     0  0
  9 24  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 14  3  1  0     0  0
 15 11  1  0     0  0
 16  6  1  0     0  0
 17 16  2  0     0  0
 18  7  2  0     0  0
 19 10  2  0     0  0
 20  5  1  0     0  0
 21 22  1  0     0  0
 22  8  1  0     0  0
 23  8  1  0     0  0
 24 23  1  0     0  0
 25 17  1  0     0  0
 26 15  2  0     0  0
 27 25  1  0     0  0
 28  9  1  0     0  0
 29 30  2  0     0  0
 30 16  1  0     0  0
 31 29  1  0     0  0
 32 28  1  0     0  0
 12 10  1  0     0  0
 26 19  1  0     0  0
 31 25  2  0     0  0
 21  9  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.18708664335714

><pIC50 value against TTDS00249>
6.73754891026957

$$$$

  SciTegic11141214522D

 31 34  0  0  0  0            999 V2000
   -3.8862    0.7869    0.0000 C   0  0
   -4.6007    1.1994    0.0000 C   0  0
   -5.3152    0.7869    0.0000 O   0  0
   -5.3152   -0.0381    0.0000 C   0  0
   -4.6007   -0.4506    0.0000 C   0  0
   -3.8862   -0.0381    0.0000 N   0  0
   -3.1718   -0.4506    0.0000 C   0  0
   -2.4573   -0.0381    0.0000 C   0  0
   -1.7428   -0.4506    0.0000 C   0  0
   -1.0284   -0.0381    0.0000 O   0  0
   -0.3139   -0.4506    0.0000 C   0  0
   -0.3139   -1.2756    0.0000 C   0  0
    0.4006   -1.6881    0.0000 C   0  0
   -1.0284   -1.6881    0.0000 O   0  0
   -1.0284   -2.5131    0.0000 C   0  0
    0.4006   -0.0381    0.0000 C   0  0
    1.1150   -0.4506    0.0000 C   0  0
    1.1150   -1.2756    0.0000 C   0  0
    1.8295   -1.6881    0.0000 N   0  0
    2.5440   -1.2756    0.0000 C   0  0
    2.5440   -0.4506    0.0000 N   0  0
    1.8295   -0.0381    0.0000 C   0  0
    1.8295    0.7869    0.0000 N   0  0
    2.5440    1.1994    0.0000 C   0  0
    3.2585    0.7869    0.0000 C   0  0
    3.9729    1.1994    0.0000 C   0  0
    4.6874    0.7869    0.0000 Cl  0  0
    3.9729    2.0244    0.0000 C   0  0
    4.6874    2.4369    0.0000 F   0  0
    3.2585    2.4369    0.0000 C   0  0
    2.5440    2.0244    0.0000 C   0  0
  2  1  1  0
  1  6  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  0
  8  7  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  2  0
 16 11  1  0
 13 12  1  0
 12 14  1  0
 18 13  2  0
 15 14  1  0
 17 16  2  0
 18 17  1  0
 17 22  1  0
 18 19  1  0
 20 19  2  0
 20 21  1  0
 22 21  2  0
 22 23  1  0
 24 23  1  0
 25 24  2  0
 31 24  1  0
 25 26  1  0
 26 27  1  0
 28 26  2  0
 28 29  1  0
 30 28  1  0
 30 31  2  0
M  END

><pIC50 value against TTDR00538>
9.39794000867204

><pIC50 value against TTDS00249>
6.61978875828839

$$$$

  SciTegic01181116592D

 40 46  0  0  0  0            999 V2000
   -3.6198  -22.0682    0.0000 C   0  0  2  0  0  0
   -4.1715  -22.6808    0.0000 C   0  0
   -3.9195  -23.4629    0.0000 C   0  0
   -3.1128  -23.6388    0.0000 C   0  0  2  0  0  0
   -2.5584  -23.0262    0.0000 C   0  0
   -2.8107  -22.2376    0.0000 C   0  0
   -2.8610  -24.4247    0.0000 N   0  0
   -3.4141  -25.0338    0.0000 C   0  0
   -3.1651  -25.8169    0.0000 C   0  0
   -2.3591  -25.9959    0.0000 N   0  0
   -1.8024  -25.3854    0.0000 C   0  0
   -2.0516  -24.5959    0.0000 C   0  0
   -2.1101  -26.7828    0.0000 C   0  0
   -3.8759  -21.2837    0.0000 N   0  0
   -6.0924  -20.2075    0.0000 N   0  0
   -6.0913  -21.0310    0.0000 C   0  0
   -5.3689  -21.4439    0.0000 N   0  0
   -5.3707  -19.7945    0.0000 C   0  0
   -4.6592  -20.2038    0.0000 C   0  0
   -4.6585  -21.0310    0.0000 C   0  0
   -3.3900  -20.6203    0.0000 N   0  0
   -3.8738  -19.9500    0.0000 C   0  0
   -3.4631  -19.2348    0.0000 C   0  0
   -2.6369  -19.2367    0.0000 C   0  0
   -2.2259  -18.5219    0.0000 C   0  0
   -2.6402  -17.8071    0.0000 C   0  0
   -3.4698  -17.8116    0.0000 C   0  0
   -3.8770  -18.5269    0.0000 C   0  0
   -2.2300  -17.0909    0.0000 N   0  0
   -1.4047  -17.0880    0.0000 C   0  0
   -0.9177  -17.7487    0.0000 O   0  0
   -0.9225  -16.4134    0.0000 N   0  0
   -0.1367  -16.6655    0.0000 C   0  0
   -0.1360  -17.4880    0.0000 C   0  0
    0.5756  -17.8968    0.0000 C   0  0
    1.2869  -17.4843    0.0000 C   0  0
    1.2822  -16.6587    0.0000 C   0  0
    0.5700  -16.2535    0.0000 C   0  0
    0.5772  -18.7221    0.0000 Cl  0  0
   -5.3711  -18.9692    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  7 12  1  0
 20 14  1  0
 14 21  1  0
 21 22  2  0
 22 19  1  0
  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 26 29  1  0
  1 14  1  1
 29 30  1  0
 30 31  1  0
  4  7  1  6
  7  8  1  0
 31 34  1  0
 33 32  1  0
 32 30  2  0
 15 16  2  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
 17 20  2  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 19 18  2  0
 37 38  2  0
 38 33  1  0
 18 15  1  0
 35 39  1  0
 19 20  1  0
 18 40  1  0
M  END

><pIC50 value against TTDR00538>
5.63827216398241

><pIC50 value against TTDS00249>
8.1249387366083

$$$$

  SciTegic12101212172D

 36 39  0  0  0  0            999 V2000
    9.2187    1.5275    0.0000 C   0  0
    9.9257    1.9497    0.0000 N   0  0
    0.6754   -0.2874    0.0000 C   0  0
    0.7026   -1.1157    0.0000 N   0  0
    1.4295   -1.5006    0.0000 C   0  0
    2.1242   -1.0705    0.0000 C   0  0
    2.0986   -0.2444    0.0000 N   0  0
    1.3764    0.1482    0.0000 C   0  0
    0.0043   -1.5482    0.0000 C   0  0
    2.8010    0.1882    0.0000 C   0  0
    3.5290   -0.2011    0.0000 C   0  0
    4.2314    0.2355    0.0000 C   0  0
    4.9553   -0.1580    0.0000 O   0  0
    5.6665    0.2642    0.0000 C   0  0
    6.3815   -0.1471    0.0000 C   0  0
    6.3680    1.5016    0.0000 C   0  0
    5.6595    1.0790    0.0000 C   0  0
    4.9397    1.4872    0.0000 O   0  0
    4.2276    1.0645    0.0000 C   0  0
    7.0895    1.0945    0.0000 C   0  0
    7.0932    0.2726    0.0000 C   0  0
    7.8091   -0.1310    0.0000 N   0  0
    8.5138    0.2816    0.0000 C   0  0
    8.5074    1.1095    0.0000 C   0  0
    7.7912    1.5102    0.0000 C   0  0
    8.4958    2.7527    0.0000 C   0  0
    9.2141    2.3428    0.0000 C   0  0
    9.9241    2.7631    0.0000 C   0  0
    9.9152    3.5877    0.0000 C   0  0
    9.1926    3.9985    0.0000 C   0  0
    8.4852    3.5712    0.0000 C   0  0
    7.7653    3.9754    0.0000 Cl  0  0
   10.6440    2.3589    0.0000 O   0  0
   11.3513    2.7771    0.0000 C   0  0
   10.6264    4.0162    0.0000 Cl  0  0
    7.7842    2.3352    0.0000 N   0  0
  1  2  3  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 20 16  1  0
 16 17  2  0
 17 14  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 24  1  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 29 35  1  0
 25 36  1  0
 36 26  1  0
M  END

><pIC50 value against TTDR00538>
7.27572413039921

><pIC50 value against TTDS00249>
5.58502665202918

$$$$

  SciTegic01161211253D

 23 24  0  0  0  0            999 V2000
   -2.1266    1.1321    0.0000 C   0  0
   -2.9538    1.1120    0.0000 C   0  0
   -3.3482    0.3869    0.0000 C   0  0
   -2.9166   -0.3188    0.0000 C   0  0
   -2.0864   -0.2946    0.0000 C   0  0
   -1.6958    0.4310    0.0000 C   0  0
   -4.1729    0.3659    0.0000 F   0  0
   -0.8711    0.4546    0.0000 C   0  0
   -0.4792    1.1806    0.0000 C   0  0
    0.3454    1.2042    0.0000 C   0  0
    0.7373    1.9302    0.0000 O   0  0
    0.7782    0.5019    0.0000 O   0  0
    1.5620    1.9538    0.0000 C   0  0
    1.9948    1.2515    0.0000 C   0  0
    2.8194    1.2751    0.0000 N   0  0
    3.3237    0.6249    0.0000 C   0  0
    4.1007    0.9023    0.0000 C   0  0
    4.0771    1.7269    0.0000 N   0  0
    3.2855    1.9593    0.0000 C   0  0
    3.0076    2.7361    0.0000 C   0  0
    3.0925   -0.1670    0.0000 N   0  3
    2.2918   -0.3633    0.0000 O   0  5
    3.6634   -0.7638    0.0000 O   0  0
  5  6  2  0
 10 12  2  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  3  7  1  0
 14 15  1  0
 18 19  2  0
  3  4  2  0
 16 17  2  0
  6  8  1  0
  8  9  2  0
 15 16  1  0
 17 18  1  0
 19 15  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 16 21  1  0
  2  3  1  0
 10 11  1  0
 21 22  1  0
 21 23  2  0
M  CHG  2  21   1  22  -1
M  END

><pIC50 value against TTDR00538>
5.38510278396687

><pIC50 value against TTDS00249>
5.2335871528876

$$$$

  SciTegic03161210572D

 40 43  0  0  0  0            999 V2000
   11.3333   -7.1583    0.0000 O   0  0
   10.6208   -6.7458    0.0000 S   0  0
   10.6198   -7.5691    0.0000 O   0  0
   18.0338   -8.2172    0.0000 C   0  0
   18.4436   -8.9360    0.0000 C   0  0
   19.2691   -8.9394    0.0000 C   0  0
   19.6857   -8.2249    0.0000 C   0  0
   19.2709   -7.5054    0.0000 C   0  0
   18.4467   -7.5055    0.0000 C   0  0
   19.6785   -9.6556    0.0000 Cl  0  0
   20.5107   -8.2269    0.0000 O   0  0
   20.9250   -7.5134    0.0000 C   0  0
   21.7500   -7.5154    0.0000 C   0  0
   17.2088   -8.2141    0.0000 N   0  0
   16.7936   -8.9270    0.0000 C   0  0
   15.9696   -8.9192    0.0000 C   0  0
   15.5545   -9.6313    0.0000 C   0  0
   15.9956  -10.3483    0.0000 N   0  0
   16.7936  -10.3488    0.0000 C   0  0
   17.2050   -9.6361    0.0000 N   0  0
   22.1574   -8.2307    0.0000 C   0  0
   22.9816   -8.2330    0.0000 C   0  0
   23.3967   -7.5190    0.0000 C   0  0
   22.9815   -6.8012    0.0000 C   0  0
   22.1586   -6.8023    0.0000 C   0  0
   14.7295   -9.6278    0.0000 C   0  0
   23.3921   -8.9487    0.0000 F   0  0
   15.5620   -8.2019    0.0000 C   0  0
   14.7370   -8.1963    0.0000 C   0  0
   14.3294   -7.4790    0.0000 C   0  0
   14.7479   -6.7715    0.0000 C   0  0
   14.3410   -6.0547    0.0000 C   0  0
   13.5151   -6.0486    0.0000 C   0  0
   13.0979   -6.7652    0.0000 C   0  0
   13.5072   -7.4791    0.0000 C   0  0
   13.1066   -5.3319    0.0000 C   0  0
   12.2816   -5.3273    0.0000 N   0  0
   11.8651   -6.0395    0.0000 C   0  0
   11.0402   -6.0349    0.0000 C   0  0
    9.7987   -6.7426    0.0000 C   0  0
 20 15  1  0
  5  6  1  0
 13 21  2  0
  7 11  1  0
 21 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 25 13  1  0
 12 13  1  0
 17 26  1  0
  2  1  2  0
 22 27  1  0
  4 14  1  0
 16 28  1  0
  7  8  1  0
 28 29  2  0
 14 15  1  0
 29 30  1  0
  4  5  2  0
 30 31  2  0
 15 16  2  0
 31 32  1  0
  8  9  2  0
 32 33  2  0
 16 17  1  0
 33 34  1  0
  9  4  1  0
 34 35  2  0
 35 30  1  0
 17 18  2  0
 33 36  1  0
  3  2  2  0
 36 37  1  0
 18 19  1  0
 37 38  1  0
  6 10  1  0
 38 39  1  0
 39  2  1  0
 19 20  2  0
  2 40  1  0
M  END

><pIC50 value against TTDR00538>
7.0268721464003

><pIC50 value against TTDS00249>
6.92081875395237

$$$$

  CDK    9/16/09,9:50

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5736   -6.0666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -7.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -6.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008   -6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -5.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -7.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -4.8289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -4.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -3.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -3.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -4.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -4.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -4.8450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -3.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -5.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244   -5.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  1  0  0  0  0 
  4  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  8  1  0  0  0  0 
 18 19  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
  5  6  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  6  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  2  0  0  0  0 
  3  4  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
 13 15  1  0  0  0  0 
 24 25  3  0  0  0  0 
  5 24  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.56863623584101

><pIC50 value against TTDS00249>
6.32790214206428

$$$$

  SciTegic01161211263D

 45 51  0  0  0  0            999 V2000
    3.4664  -11.1777    0.0000 N   0  0
    4.1828  -10.7644    0.0000 C   0  0
    4.1800   -9.9338    0.0000 N   0  0
    3.4646   -9.5247    0.0000 C   0  0
    2.7516  -10.7648    0.0000 C   0  0
    2.7528   -9.9359    0.0000 C   0  0
    1.9648   -9.6786    0.0000 S   0  0
    1.4766  -10.3485    0.0000 C   0  0
    1.9628  -11.0197    0.0000 C   0  0
    3.4628   -8.6997    0.0000 N   0  0
    0.6516  -10.3473    0.0000 C   0  0
   -0.1750  -10.3417    0.0000 C   0  0
   -1.0000  -10.3361    0.0000 C   0  0  2  0  0  0
   -1.4817   -9.6608    0.0000 C   0  0
   -2.2681   -9.9104    0.0000 C   0  0  2  0  0  0
   -2.2736  -10.7354    0.0000 C   0  0
   -1.4908  -10.9956    0.0000 N   0  0
   -2.9789   -9.4916    0.0000 O   0  0
   -2.9720   -8.6667    0.0000 C   0  0
   -3.6830   -8.2482    0.0000 N   0  0
   -2.2541   -8.2602    0.0000 O   0  0
   -3.6745   -7.4214    0.0000 C   0  0
   -4.3814   -7.0030    0.0000 C   0  0
   -5.1017   -7.4060    0.0000 O   0  0
   -5.1105   -8.2319    0.0000 C   0  0
   -4.3991   -8.6549    0.0000 C   0  0
    4.1763   -8.2856    0.0000 C   0  0
    4.8886   -8.6995    0.0000 C   0  0
    5.6017   -8.2861    0.0000 C   0  0
    5.6003   -7.4603    0.0000 C   0  0
    4.8799   -7.0495    0.0000 C   0  0
    4.1698   -7.4652    0.0000 C   0  0
    6.3169   -8.6974    0.0000 Cl  0  0
    6.3133   -7.0452    0.0000 O   0  0
    7.0293   -7.4552    0.0000 C   0  0
    7.0293   -8.2803    0.0000 C   0  0
    7.7444   -8.6901    0.0000 C   0  0
    8.4584   -8.2751    0.0000 N   0  0
    7.7371   -7.0397    0.0000 C   0  0
    8.4506   -7.4460    0.0000 C   0  0
    9.1571   -7.0313    0.0000 C   0  0
    9.1514   -6.2105    0.0000 C   0  0
    8.4332   -5.8061    0.0000 C   0  0
    7.7296   -6.2231    0.0000 C   0  0
    8.4241   -4.9812    0.0000 F   0  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 13 14  1  0
 28 29  1  0
  2  3  1  0
 29 30  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
  6  7  1  0
 29 33  1  0
 14 15  1  0
 30 34  1  0
 15 16  1  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
 17 13  1  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 38 40  1  0
 39 35  1  0
 15 18  1  6
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
  9  5  1  0
 41 42  1  0
 20 19  1  0
 42 43  2  0
  4  6  1  0
 43 44  1  0
 44 39  2  0
 19 21  2  0
 43 45  1  0
M  END

><pIC50 value against TTDR00538>
6.55284196865778

><pIC50 value against TTDS00249>
6.74472749489669

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   11.3444  -17.0291    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3432  -17.8565    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0581  -18.2694    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0562  -16.6164    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7716  -17.0255    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7724  -17.8523    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4877  -18.2633    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2027  -17.8485    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1980  -17.0186    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4821  -16.6113    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4777  -15.7864    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1900  -15.3701    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9056  -15.7843    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6174  -15.3687    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6135  -14.5428    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8918  -14.1343    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1830  -14.5522    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6298  -16.6168    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9155  -17.0295    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2009  -16.6171    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9157  -17.8545    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4833  -16.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8845  -13.3093    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.3252  -14.1256    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7683  -15.7926    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7672  -14.9676    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0521  -14.5561    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0553  -13.7323    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3444  -13.3209    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6281  -13.7308    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6272  -14.5568    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3427  -14.9728    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.88605664769316

><pIC50 value against TTDS00249>
9.09691001300806

$$$$

          08180812472D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    7.7625  -11.1328    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7612  -11.9604    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4742  -12.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1935  -11.9598    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1904  -11.1288    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4722  -10.7199    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9028  -10.7127    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4684   -9.8949    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1808   -9.4791    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1770   -8.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8896   -8.2384    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0477  -10.7208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3336  -11.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6199  -10.7200    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9063  -11.1324    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9065  -11.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6263  -12.3700    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3370  -11.9553    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1916  -10.7203    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1929  -12.3723    0.0000 F   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
  1 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 15 19  1  0     0  0
  4  5  1  0     0  0
 16 20  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.15490195998574

><pIC50 value against TTDS00249>
6.6903698325741

$$$$

          11280714512D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    3.3542   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500    0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9250   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000    0.3083    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.3583    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 13  2  0     0  0
  5  1  1  0     0  0
  6  9  1  0     0  0
  7  3  1  0     0  0
  8  7  3  0     0  0
  9 14  1  0     0  0
 10  6  3  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15 12  1  0     0  0
 16  5  1  0     0  0
 17 16  2  0     0  0
 18  9  2  0     0  0
 19 11  2  0     0  0
 20 17  1  0     0  0
 21 15  2  0     0  0
 22 20  1  0     0  0
 23 10  1  0     0  0
 24 25  2  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
 11  4  1  0     0  0
 21 19  1  0     0  0
 20 26  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.58686794956513

><pIC50 value against TTDS00249>
5.41228903498109

$$$$

          11280715472D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    2.6125   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3250   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -0.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7292   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -4.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708   -6.7875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3750   -5.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1833   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0375   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8 17  2  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11 23  2  0     0  0
 12 22  2  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15  9  1  0     0  0
 16 13  1  0     0  0
 17 11  1  0     0  0
 18 20  2  0     0  0
 19 32  1  0     0  0
 20 19  1  0     0  0
 21  7  1  0     0  0
 22 28  1  0     0  0
 23 24  1  0     0  0
 24 14  1  0     0  0
 25 26  2  0     0  0
 26 19  1  0     0  0
 27 16  2  0     0  0
 28 24  2  0     0  0
 29 16  1  0     0  0
 30  5  1  0     0  0
 31 21  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 34 31  2  0     0  0
 35 31  1  0     0  0
 36 30  1  0     0  0
 37 34  1  0     0  0
 38 35  2  0     0  0
 39 38  1  0     0  0
  4  6  2  0     0  0
 10 15  2  0     0  0
 11 12  1  0     0  0
  8  7  1  0     0  0
 18 25  1  0     0  0
 37 39  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00249>
7.39794000867204

$$$$

  SciTegic02291217272D

 41 45  0  0  0  0            999 V2000
    9.1194   -1.9958    0.0000 N   0  0
    9.1182   -2.8232    0.0000 C   0  0
    9.8331   -3.2360    0.0000 N   0  0
   10.5495   -2.8227    0.0000 C   0  0
   10.5466   -1.9922    0.0000 C   0  0
    9.8313   -1.5830    0.0000 C   0  0
    9.8288   -0.7580    0.0000 N   0  0
   11.2646   -3.2341    0.0000 O   0  0
   11.9784   -2.8204    0.0000 C   0  0
   12.6902   -3.2323    0.0000 C   0  0
   13.4035   -2.8193    0.0000 C   0  0
   13.4027   -1.9934    0.0000 C   0  0
   12.6825   -1.5822    0.0000 C   0  0
   11.9722   -1.9975    0.0000 C   0  0
    9.1131   -0.3477    0.0000 C   0  0
    9.1140    0.4766    0.0000 C   0  0
    8.3991    0.8869    0.0000 C   0  0
    7.6849    0.4722    0.0000 C   0  0
    7.6900   -0.3571    0.0000 C   0  0
    8.4055   -0.7636    0.0000 C   0  0
    6.9783   -0.7742    0.0000 Cl  0  0
    6.9687    0.8816    0.0000 O   0  0
    6.9651    1.7066    0.0000 C   0  0
    7.6778    2.1222    0.0000 C   0  0
    8.3954    1.7103    0.0000 C   0  0
    9.1076    2.1252    0.0000 C   0  0
    9.1045    2.9511    0.0000 C   0  0
    8.3832    3.3603    0.0000 C   0  0
    7.6740    2.9431    0.0000 C   0  0
    9.8237    1.7155    0.0000 F   0  0
   12.6783   -0.7572    0.0000 N   0  0
   13.3907   -0.3411    0.0000 C   0  0
   14.1073   -0.7500    0.0000 C   0  0
   13.3865    0.4839    0.0000 O   0  0
   14.8196   -0.3338    0.0000 O   0  0
   15.5362   -0.7427    0.0000 C   0  0
   15.5389   -1.5677    0.0000 C   0  0
   16.2546   -1.9765    0.0000 C   0  0
   16.9680   -1.5603    0.0000 C   0  0
   16.9611   -0.7311    0.0000 C   0  0
   16.2448   -0.3260    0.0000 C   0  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  2  0
  4  8  1  0
 33 35  1  0
 16 17  1  0
 35 36  1  0
 36 37  2  0
 17 18  2  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
 18 19  1  0
 39 40  1  0
  4  5  1  0
 40 41  2  0
 41 36  1  0
M  END

><pIC50 value against TTDR00538>
7.18708664335714

><pIC50 value against TTDS00249>
7.10237290870956

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
   -0.5833   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2958   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125    1.8958    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1375    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7250   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2792    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8833   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    0.7583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8375    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3125   -0.5167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7333   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9 11  1  6     0  0
 10  2  1  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15 13  3  0     0  0
 16 28  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20 22  2  0     0  0
 21  7  2  0     0  0
 22 10  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 24  2  0     0  0
 26  9  1  0     0  0
 27 18  2  0     0  0
 28 31  2  0     0  0
 29 26  1  0     0  0
 30 17  1  0     0  0
 31 22  1  0     0  0
 32 34  1  0     0  0
 33 14  1  0     0  0
 34 25  1  0     0  0
 35 19  1  0     0  0
 36 23  1  0     0  0
 37 32  1  0     0  0
 38 32  1  0     0  0
 39 33  1  0     0  0
 40 39  1  0     0  0
 41 35  2  0     0  0
 42 41  1  0     0  0
 14  8  1  0     0  0
 21  4  1  0     0  0
 16 17  2  0     0  0
 29 23  1  0     0  0
 42 36  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.42021640338319

><pIC50 value against TTDS00249>
5.67778070526608

$$$$

          11280715212D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    7.7292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917   -3.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1417   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7792   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5500   -2.7792    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.3792   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15 13  3  0     0  0
 16 11  3  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 18  2  0     0  0
 20 12  2  0     0  0
 21 19  1  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 16  1  0     0  0
 25 26  2  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28 22  1  0     0  0
  8 14  1  0     0  0
 17  4  1  0     0  0
 21 27  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.04095860767891

><pIC50 value against TTDS00249>
5.67366413907125

$$$$

          11280715132D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    6.8167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8167   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417   -2.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2292   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3417   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2167   -3.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -1.8917    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.5917   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9 11  2  0     0  0
 10 12  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  4  1  0     0  0
 14 15  2  0     0  0
 15  6  1  0     0  0
 16 13  2  0     0  0
 17  5  1  0     0  0
 18  6  2  0     0  0
 19  7  2  0     0  0
 20 14  1  0     0  0
 21 16  1  0     0  0
 22 12  2  0     0  0
 23 21  1  0     0  0
 24  5  1  0     0  0
 25 24  1  0     0  0
 26 29  1  0     0  0
 27 28  2  0     0  0
 28 13  1  0     0  0
 17 29  1  1     0  0
 30 17  1  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
  9  7  1  0     0  0
 22 19  1  0     0  0
 31 21  2  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.07058107428571

><pIC50 value against TTDS00249>
6.13489602535887

$$$$

          11280715512D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    7.2194  -20.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2182  -20.9482    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9331  -21.3610    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6495  -20.9477    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6466  -20.1172    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9313  -19.7080    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3646  -21.3591    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5034  -21.3601    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0784  -20.9454    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7936  -21.3568    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7902  -22.1803    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5045  -22.5916    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2193  -22.1779    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2153  -21.3486    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5005  -20.9410    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0751  -22.5917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.9349  -22.5883    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9373  -23.4133    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2225  -23.8258    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2245  -24.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9407  -25.0612    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6508  -23.8194    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6557  -24.6399    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3628  -23.4025    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0750  -22.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7875  -22.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5459  -22.9036    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0901  -22.2869    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6628  -21.5658    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8690  -21.7487    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9115  -22.3643    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2551  -23.1143    0.0000 O   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 11 16  1  0     0  0
  2  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  4  7  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 26  2  0     0  0
 26 27  1  0     0  0
 14 15  2  0     0  0
 28 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.48148606012211

><pIC50 value against TTDS00249>
7.32790214206428

$$$$

  CDK    9/16/09,10:0

 39 43  0  0  0  0  0  0  0  0999 V2000
   14.5696    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3642   -0.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3987   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6254   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1130   -0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0859   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0340   -2.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7211   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6692   -3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3564   -3.8800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1025   -4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9563   -4.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7623   -3.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   -0.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5847   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2977   -1.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2957    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917    1.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759    2.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8603    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1467    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1532    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8694    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178    2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009    2.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845    3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959    2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    2.3345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    1.1197    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0143   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0149   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028   -1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2893   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8019    0.1651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0 
  4  5  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 
  5  1  2  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 10 12  2  0  0  0  0 
 22 25  1  0  0  0  0 
  3  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
  6  7  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
 16 36  2  0  0  0  0 
 31 33  1  0  0  0  0 
  7  8  1  0  0  0  0 
 23 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 39  1  0  0  0  0 
 39 35  1  0  0  0  0 
 38  5  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00249>
7.50863830616573

$$$$

          05080814042D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
   10.2741   -1.7187    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2729   -2.5463    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9858   -2.9592    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9838   -1.3059    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7020   -1.7147    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7031   -2.5421    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4190   -2.9530    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1343   -2.5378    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1292   -1.7073    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4128   -1.3001    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4081   -0.4751    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1202   -0.0585    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8325   -0.4706    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5441   -0.0548    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5400    0.7711    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8182    1.1793    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1094    0.7612    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2514    1.1885    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9688    0.7810    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6804    1.1985    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3946    0.7877    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1057    1.2045    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1004    2.0302    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3780    2.4376    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6700    2.0185    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2607   -0.4636    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.9800   -0.4809    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2637   -0.0717    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2597    0.7533    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5511   -0.4876    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8347   -0.0784    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1222   -0.4942    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8308    0.7466    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5434    1.1624    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1145    1.1556    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1106    1.9806    0.0000 O   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 14 26  1  0     0  0
  5  6  1  0     0  0
  4 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  6     0  0
 13 14  1  0     0  0
 28 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 31 33  1  0     0  0
 15 16  1  0     0  0
 33 34  2  0     0  0
  7  8  2  0     0  0
 33 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.71896663275227

><pIC50 value against TTDS00249>
7.65757731917779

$$$$

  CDK    9/16/09,10:0

 33 37  0  0  0  0  0  0  0  0999 V2000
   -0.1712  -15.7986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725  -16.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405  -17.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386  -15.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347  -14.5608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817  -14.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813  -13.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968  -12.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104  -13.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038  -14.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877  -14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272  -12.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393  -13.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561  -12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563  -12.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724  -11.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855  -12.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779  -12.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612  -13.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8883  -13.3678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148  -14.5827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2572  -15.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577  -16.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458  -16.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322  -16.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449  -15.5372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595  -16.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448  -16.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293  -16.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287  -15.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439  -15.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971  -17.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114  -17.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0 
 15 16  1  0  0  0  0 
  1  2  2  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00249>
6.91364016932525

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.2375   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -1.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2417   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4875   -2.5167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2000   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.0250    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.9583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 22  1  0     0  0
  9 11  2  0     0  0
 10 12  1  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15 14  2  0     0  0
 16 26  1  0     0  0
 17 13  2  0     0  0
 18  5  2  0     0  0
 19  6  2  0     0  0
 20 17  1  0     0  0
 21 12  2  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 29  2  0     0  0
 29 13  1  0     0  0
 30 28  1  0     0  0
  9  6  1  0     0  0
 21 19  1  0     0  0
 30 20  2  0     0  0
 16 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69250396208679

><pIC50 value against TTDS00249>
5.55160289654223

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    5.7917   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6500   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6625   -1.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2042   -0.3917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6500   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5000   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  4  2  0     0  0
  9  6  2  0     0  0
 10  7  2  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13 15  2  0     0  0
 14 16  1  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17 12  1  0     0  0
 18 14  2  0     0  0
 19 11  2  0     0  0
 20  8  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 17  2  0     0  0
 24 25  1  0     0  0
 25 14  1  0     0  0
 11 13  1  0     0  0
 19 23  1  0     0  0
  9 10  1  0     0  0
M  END

><pIC50 value against TTDR00538>
10.1549019599857

><pIC50 value against TTDS00249>
7.30102999566398

$$$$

  CDK    9/16/09,9:56

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.8342  -26.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6184  -26.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1028  -25.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161  -25.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322  -25.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279  -25.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7487  -25.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5738  -25.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0587  -26.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0587  -25.2409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8434  -25.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8409  -26.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5516  -26.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2653  -26.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2637  -25.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5525  -25.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5460  -24.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2488  -23.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9702  -24.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6726  -23.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6501  -22.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9193  -22.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2199  -23.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8936  -21.7476    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.3523  -22.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0694  -22.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0769  -23.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3666  -24.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3738  -24.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0926  -25.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8057  -24.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7952  -24.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5255  -25.3749    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634  -25.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342  -24.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055  -23.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 34  1  6  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.93930215964639

><pIC50 value against TTDS00249>
7.0087739243075

$$$$

  SciTegic01161211213D

 19 21  0  0  0  0            999 V2000
    6.9656   -0.7833    0.0000 C   0  0
    6.9645   -1.6108    0.0000 C   0  0
    7.6794   -2.0236    0.0000 C   0  0
    7.6776   -0.3705    0.0000 C   0  0
    8.3930   -0.7797    0.0000 C   0  0
    8.3937   -1.6066    0.0000 C   0  0
    9.1091   -2.0176    0.0000 N   0  0
    9.8242   -1.6028    0.0000 C   0  0
    9.8194   -0.7727    0.0000 N   0  0
    9.1035   -0.3655    0.0000 C   0  0
    9.0991    0.4595    0.0000 N   0  0
    9.8114    0.8759    0.0000 C   0  0
   10.5235    0.4636    0.0000 C   0  0
   11.2353    0.8793    0.0000 C   0  0
   11.2314    1.7052    0.0000 C   0  0
   10.5097    2.1137    0.0000 C   0  0
    9.8008    1.6958    0.0000 C   0  0
   11.9519    0.4702    0.0000 Br  0  0
    6.2511   -0.3710    0.0000 N   0  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  2  3  1  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 14 18  1  0
  8  9  1  0
  1 19  1  0
M  END

><pIC50 value against TTDR00538>
9.10790539730952

><pIC50 value against TTDS00249>
6.17392519729917

$$$$

          11280714592D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.7542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 12  2  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
 19 11  1  0     0  0
 20 17  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 25  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
  8  6  1  0     0  0
 24 18  1  0     0  0
 19 15  2  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.44369749923271

><pIC50 value against TTDS00249>
8.11918640771921

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    1.0292   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3750   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7917    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3750   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2750   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -0.3250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.6958   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042    1.3250    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6375   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  2  1  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14 19  2  0     0  0
 15 25  2  0     0  0
 16 28  1  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
 19 12  1  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22 26  1  0     0  0
 23  6  1  0     0  0
 24 11  2  0     0  0
 25 24  1  0     0  0
 26 29  2  0     0  0
 27 13  1  0     0  0
 28 23  1  0     0  0
 29 19  1  0     0  0
 30 22  1  0     0  0
 31  4  1  0     0  0
  8 10  1  0     0  0
  2 15  1  0     0  0
  9 18  1  0     0  0
 22 13  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.45593195564972

><pIC50 value against TTDS00249>
7.26760624017703

$$$$

  SciTegic05231210502D

 42 48  0  0  1  0            999 V2000
    5.0815   -0.1661    0.0000 O   0  0
    4.3278    0.1694    0.0000 C   0  0
    4.2416    0.9899    0.0000 O   0  0
    4.9090    1.4748    0.0000 C   0  0  1  0  0  0
    4.9090    2.2998    0.0000 C   0  0
    5.6937    2.5548    0.0000 N   0  0
    6.1786    1.8873    0.0000 C   0  0  1  0  0  0
    5.6937    1.2199    0.0000 C   0  0
    7.0036    1.8873    0.0000 C   0  0
    7.8286    1.8873    0.0000 C   0  0
    8.6536    1.8873    0.0000 C   0  0
    9.1385    2.5548    0.0000 C   0  0
    9.9231    2.2998    0.0000 C   0  0
   10.6376    2.7123    0.0000 N   0  0
   11.3521    2.2998    0.0000 C   0  0
   11.3521    1.4748    0.0000 N   0  0
   10.6376    1.0623    0.0000 C   0  0
   10.6376    0.2373    0.0000 N   0  0
   11.3521   -0.1752    0.0000 C   0  0
   12.0665    0.2373    0.0000 C   0  0
   12.7810   -0.1752    0.0000 C   0  0
   12.7810   -1.0002    0.0000 C   0  0
   13.3941   -1.5522    0.0000 N   0  0
   14.2011   -1.3807    0.0000 C   0  0
   14.7531   -1.9938    0.0000 C   0  0
   15.5601   -1.8222    0.0000 C   0  0
   16.1121   -2.4353    0.0000 C   0  0
   15.8572   -3.2200    0.0000 C   0  0
   15.0502   -3.3915    0.0000 C   0  0
   14.4982   -2.7784    0.0000 C   0  0
   13.0586   -2.3059    0.0000 N   0  0
   12.2381   -2.2196    0.0000 C   0  0
   12.0665   -1.4127    0.0000 C   0  0
   11.3521   -1.0002    0.0000 C   0  0
    9.9231    1.4748    0.0000 C   0  0
    9.1385    1.2199    0.0000 S   0  0
    3.6604   -0.3155    0.0000 N   0  0
    3.7466   -1.1360    0.0000 C   0  0
    3.0792   -1.6209    0.0000 C   0  0
    2.3255   -1.2853    0.0000 O   0  0
    2.2393   -0.4649    0.0000 C   0  0
    2.9067    0.0201    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  7  9  1  6
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
 23 31  1  0
 31 32  2  0
 32 33  1  0
 22 33  1  0
 33 34  2  0
 19 34  1  0
 17 35  2  0
 13 35  1  0
 35 36  1  0
 11 36  1  0
  2 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 37 42  1  0
M  END

><pIC50 value against TTDR00538>
7.09691001300806

><pIC50 value against TTDS00249>
7.30102999566398

$$$$

  SciTegic04151115542D

 45 50  0  0  0  0            999 V2000
    2.3878  -12.7595    0.0000 C   0  0
    2.3866  -13.5869    0.0000 C   0  0
    3.1016  -13.9999    0.0000 C   0  0
    3.0998  -12.3467    0.0000 C   0  0
    3.8152  -12.7559    0.0000 C   0  0
    3.8160  -13.5827    0.0000 C   0  0
    4.5313  -13.9938    0.0000 N   0  0
    5.2464  -13.5789    0.0000 C   0  0
    5.2417  -12.7490    0.0000 N   0  0
    4.5257  -12.3416    0.0000 C   0  0
    4.5213  -11.5166    0.0000 N   0  0
    5.2337  -11.1003    0.0000 C   0  0
    5.9458  -11.5124    0.0000 C   0  0
    6.6576  -11.0968    0.0000 C   0  0
    6.6537  -10.2708    0.0000 C   0  0
    5.9320   -9.8623    0.0000 C   0  0
    5.2231  -10.2803    0.0000 C   0  0
    7.3741  -11.5058    0.0000 Cl  0  0
    7.3655   -9.8536    0.0000 O   0  0
    8.0828  -10.2613    0.0000 C   0  0
    8.7945   -9.8441    0.0000 C   0  0
    9.5098  -10.2545    0.0000 C   0  0
   10.2211   -9.8380    0.0000 C   0  0
   10.2161   -9.0120    0.0000 C   0  0
    9.4938   -8.6044    0.0000 C   0  0
    8.7854   -9.0233    0.0000 C   0  0
   10.9381  -10.2461    0.0000 F   0  0
    1.6753  -12.3473    0.0000 C   0  0
    1.6765  -11.5211    0.0000 C   0  0
    0.9626  -11.1088    0.0000 C   0  0
    0.2472  -11.5215    0.0000 C   0  0
    0.2500  -12.3509    0.0000 C   0  0
    0.9645  -12.7595    0.0000 C   0  0
   -0.4680  -11.1102    0.0000 C   0  0
   -1.1819  -11.5238    0.0000 C   0  0
   -1.8971  -11.1124    0.0000 C   0  0
   -2.6110  -11.5260    0.0000 N   0  0
   -1.8984  -10.2873    0.0000 O   0  0
   -3.3261  -11.1146    0.0000 C   0  0
   -3.3228  -10.2896    0.0000 C   0  0
   -4.0372   -9.8783    0.0000 C   0  0
   -4.7521  -10.2919    0.0000 C   0  0
   -4.7481  -11.1213    0.0000 C   0  0
   -4.0332  -11.5289    0.0000 C   0  0
   -4.0283  -12.3539    0.0000 N   0  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 12 13  2  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 28  1  0
  1 28  1  0
 15 16  1  0
 31 34  1  0
  7  8  2  0
 34 35  1  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  1  0
  5  4  2  0
 36 38  2  0
 14 18  1  0
 37 39  1  0
  8  9  1  0
 39 40  2  0
 15 19  1  0
 40 41  1  0
  4  1  1  0
 41 42  2  0
 19 20  1  0
 42 43  1  0
  9 10  2  0
 43 44  2  0
 44 39  1  0
 20 21  1  0
 44 45  1  0
M  END

><pIC50 value against TTDR00538>
7.82390874094432

><pIC50 value against TTDS00249>
8.32790214206428

$$$$

  CDK    9/16/09,9:58

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.4848   -0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -1.8610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -1.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -1.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    0.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    3.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    4.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863    4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    3.0869    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  9  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8  5  2  0  0  0  0 
 16 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 17 18  2  0  0  0  0 
  5  4  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  4  1  2  0  0  0  0 
 18 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  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 
  2  3  2  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 13  8  1  0  0  0  0 
 17 29  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
6.69897000433602

$$$$

  SciTegic01161211253D

 29 31  0  0  0  0            999 V2000
    9.5736   -0.5500    0.0000 C   0  0
    9.5724   -1.3773    0.0000 C   0  0
   10.2872   -1.7902    0.0000 C   0  0
   10.2854   -0.1372    0.0000 C   0  0
   11.0008   -0.5463    0.0000 C   0  0
   11.0016   -1.3732    0.0000 C   0  0
   11.7169   -1.7841    0.0000 N   0  0
   12.4319   -1.3694    0.0000 C   0  0
   12.4271   -0.5394    0.0000 N   0  0
   11.7112   -0.1322    0.0000 C   0  0
    8.8590   -0.1376    0.0000 O   0  0
    8.8576   -1.7893    0.0000 O   0  0
    8.1435   -1.3762    0.0000 C   0  0
   11.7069    0.6928    0.0000 N   0  0
   12.4191    1.1091    0.0000 C   0  0
   13.1312    0.6970    0.0000 C   0  0
   13.8430    1.1126    0.0000 C   0  0
   13.8390    1.9384    0.0000 C   0  0
   13.1174    2.3470    0.0000 C   0  0
   12.4085    1.9290    0.0000 C   0  0
    8.1446   -0.5503    0.0000 C   0  0
    7.4301   -0.1380    0.0000 C   0  0
    6.7157   -0.5506    0.0000 C   0  0
   14.5507    2.3557    0.0000 F   0  0
   14.5594    0.7035    0.0000 Cl  0  0
    6.0011   -0.1383    0.0000 C   0  0
    5.2867   -0.5510    0.0000 N   0  0
    6.0009    0.6867    0.0000 O   0  0
    4.5722   -0.1387    0.0000 O   0  0
 10 14  1  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 11 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 18 24  1  0
  2  3  1  0
 17 25  1  0
  2 12  1  0
 23 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 26 28  2  0
  3  6  2  0
 27 29  1  0
M  END

><pIC50 value against TTDR00538>
8.10790539730952

><pIC50 value against TTDS00249>
7.90657831483777

$$$$

  SciTegic04151115542D

 25 28  0  0  0  0            999 V2000
    9.8379   -2.6953    0.0000 N   0  0
   10.5536   -2.2825    0.0000 C   0  0
   10.5507   -1.4530    0.0000 N   0  0
    9.8361   -1.0443    0.0000 C   0  0
    9.1240   -2.2830    0.0000 N   0  0
    9.1206   -1.4551    0.0000 C   0  0
    8.3329   -1.2022    0.0000 C   0  0
    7.8482   -1.8742    0.0000 C   0  0
    8.3376   -2.5419    0.0000 C   0  0
    9.8354   -0.2202    0.0000 N   0  0
   10.5488    0.1924    0.0000 C   0  0
    7.9295   -0.4836    0.0000 C   0  0
    7.1040   -0.4786    0.0000 N   0  0
    6.6969    0.2407    0.0000 C   0  0
    5.8750    0.2477    0.0000 C   0  0
    5.4540   -0.4628    0.0000 C   0  0
    5.8611   -1.1821    0.0000 C   0  0
    6.6892   -1.1909    0.0000 C   0  0
    4.6300   -0.4547    0.0000 N   0  0
   11.2600   -0.2194    0.0000 C   0  0
   11.9728    0.1925    0.0000 C   0  0
   11.9726    1.0174    0.0000 C   0  0
   11.2536    1.4286    0.0000 C   0  0
   10.5437    1.0144    0.0000 C   0  0
   11.2500    2.2526    0.0000 C   0  0
  7 12  1  0
  5  1  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 11 20  2  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 11  1  0
  1  2  2  0
 23 25  1  0
M  END

><pIC50 value against TTDR00538>
7.69897000433602

><pIC50 value against TTDS00249>
8.30102999566398

$$$$

          05080814032D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   13.3726  -19.8349    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0897  -19.4211    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0868  -18.5900    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3708  -18.1806    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6573  -19.4216    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6585  -18.5967    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8743  -18.3405    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3883  -19.0072    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8722  -19.6753    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3670  -17.3549    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0802  -16.9388    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7948  -17.3531    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7822  -15.7018    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0726  -16.1197    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5042  -16.1113    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5070  -16.9336    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2899  -17.1851    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7711  -16.5181    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2854  -15.8545    0.0000 N   0  0  3  0  0  0           0  0  0
   16.5379  -15.0684    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3449  -14.8940    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8943  -15.5074    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7007  -15.3335    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9538  -14.5467    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3944  -13.9337    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5901  -14.1107    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2549  -15.9454    0.0000 F   0  0  0  0  0  0           0  0  0
   11.6204  -17.5549    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8130  -17.3820    0.0000 N   0  0  3  0  0  0           0  0  0
   10.5617  -16.5965    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7583  -16.4225    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2015  -17.0327    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4539  -17.8198    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2630  -17.9968    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3948  -16.8566    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5626  -19.0060    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1488  -19.7205    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
  6  7  2  0     0  0
  8 36  1  0     0  0
  7  8  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00249>
7.36653154442041

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    3.5667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7042   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7167   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -2.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9917    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9375   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    0.3958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9917    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375    2.0458    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4167   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17  7  2  0     0  0
 18 30  1  0     0  0
 19  9  1  0     0  0
 20 24  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 34  1  0     0  0
 24 27  2  0     0  0
 25 21  2  0     0  0
 26 15  1  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 12  1  0     0  0
 30 31  1  0     0  0
 31 36  1  0     0  0
 32 18  1  0     0  0
 33 18  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 29  1  0     0  0
  8 12  2  0     0  0
  4 17  1  0     0  0
 15 20  2  0     0  0
 35 23  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.09691001300806

><pIC50 value against TTDS00249>
5.771599641297

$$$$

  SciTegic06011109532D

 38 41  0  0  0  0            999 V2000
    2.2269   -1.4541    0.0000 C   0  0
    2.2277   -2.2824    0.0000 C   0  0
    2.9449   -2.6921    0.0000 N   0  0
    3.6617   -2.2786    0.0000 C   0  0
    3.6570   -1.4472    0.0000 N   0  0
    2.9392   -1.0371    0.0000 C   0  0
    2.9349   -0.2107    0.0000 N   0  0
    3.6490    0.2042    0.0000 C   0  0
    4.3629   -0.2065    0.0000 C   0  0
    5.0766    0.2077    0.0000 C   0  0
    5.0726    1.0350    0.0000 C   0  0
    4.3491    1.4464    0.0000 C   0  0
    3.6384    1.0257    0.0000 C   0  0
    5.7948   -0.2000    0.0000 Cl  0  0
    5.7862    1.4551    0.0000 O   0  0
    6.5052    1.0445    0.0000 C   0  0
    7.2146    1.4646    0.0000 C   0  0
    7.9317    1.0514    0.0000 C   0  0
    8.6448    1.4707    0.0000 C   0  0
    8.6397    2.2981    0.0000 C   0  0
    7.9157    2.7043    0.0000 C   0  0
    7.2056    2.2868    0.0000 C   0  0
    9.3636    1.0598    0.0000 F   0  0
    1.5167   -2.6956    0.0000 C   0  0
    1.5133   -1.0454    0.0000 C   0  0
    0.8026   -1.4591    0.0000 C   0  0
    0.0890   -1.0503    0.0000 C   0  0
    0.8055   -2.2814    0.0000 F   0  0
    0.0862   -0.2281    0.0000 O   0  0
   -0.6217   -1.4640    0.0000 N   0  0
   -1.3353   -1.0553    0.0000 C   0  0
   -2.0461   -1.4689    0.0000 C   0  0
   -2.7597   -1.0602    0.0000 N   0  0
   -2.7626   -0.2381    0.0000 C   0  0
   -3.4721    0.1704    0.0000 C   0  0
   -4.1853   -0.2396    0.0000 O   0  0
   -4.1844   -1.0630    0.0000 C   0  0
   -3.4703   -1.4761    0.0000 C   0  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 26 28  1  0
  1  2  2  0
 27 29  2  0
 10 14  1  0
 27 30  1  0
  6  7  1  0
 30 31  1  0
 11 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END

><pIC50 value against TTDR00538>
7.74472749489669

><pIC50 value against TTDS00249>
7.10790539730952

$$$$

  SciTegic12111210002D

 29 31  0  0  0  0            999 V2000
    2.4417   -0.8917    0.0000 C   0  0
    3.0625   -1.2417    0.0000 C   0  0
    1.8292   -1.2500    0.0000 C   0  0
    2.4375   -0.1792    0.0000 C   0  0
    3.0542   -1.9542    0.0000 C   0  0
    3.6750   -0.8875    0.0000 Cl  0  0
    1.2042   -0.8917    0.0000 C   0  0
    1.8292   -1.9625    0.0000 C   0  0
   -1.8583   -1.9750    0.0000 N   0  0
    0.6000   -1.9667    0.0000 C   0  0
    0.6000   -1.2625    0.0000 C   0  0
    1.2250   -2.3167    0.0000 C   0  0
   -0.0125   -2.3292    0.0000 O   0  0
   -0.6333   -1.9667    0.0000 C   0  0
   -1.2458   -2.3292    0.0000 C   0  0
    1.8250    0.1750    0.0000 C   0  0
    3.0542    0.1833    0.0000 C   0  0
    2.4375   -2.3042    0.0000 C   0  0
    3.6667   -2.3125    0.0000 C   0  0
   -1.8583   -1.2625    0.0000 C   0  0
   -2.4708   -2.3292    0.0000 C   0  0
   -2.4750   -0.9042    0.0000 C   0  0
   -3.0958   -1.9667    0.0000 C   0  0
    3.0542    0.8958    0.0000 C   0  0
    2.4292   -3.0167    0.0000 C   0  0
    3.6667   -3.0167    0.0000 C   0  0
    1.8167    0.8833    0.0000 C   0  0
    2.4375    1.2458    0.0000 C   0  0
    3.0417   -3.3792    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  2  1  0
  7  3  1  0
  8  3  2  0
  9 15  1  0
 10 12  2  0
 11  7  2  0
 12  8  1  0
 13 10  1  0
 14 13  1  0
 15 14  1  0
 16  4  1  0
 17  4  2  0
 18  5  2  0
 19  5  1  0
 20  9  1  0
 21  9  1  0
 22 20  1  0
 23 21  1  0
 24 17  1  0
 25 18  1  0
 26 19  2  0
 27 16  2  0
 28 24  2  0
 29 26  1  0
 10 11  1  0
 28 27  1  0
 29 25  2  0
M  END

><pIC50 value against TTDR00538>
5.97881070093006

><pIC50 value against TTDS00249>
5.77754366332075

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    2.9625    1.7583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5250   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2208   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5958   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2833   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6625   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0292   -0.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9917    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3458   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0292   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7167   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000    3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 14  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  6  2  0     0  0
 11 22  2  0     0  0
 12  4  2  0     0  0
 13  9  2  0     0  0
 14 23  1  0     0  0
 15  8  1  0     0  0
 16  5  1  0     0  0
 17  8  2  0     0  0
 18 16  3  0     0  0
 19 15  1  0     0  0
 20  1  1  0     0  0
 21  6  1  0     0  0
 22  5  1  0     0  0
 23 28  1  0     0  0
 24 10  1  0     0  0
 25 19  1  0     0  0
 26 25  2  0     0  0
 27 19  2  0     0  0
 28 21  2  0     0  0
 29 32  1  0     0  0
 30 20  1  0     0  0
 31 17  1  0     0  0
 32 26  1  0     0  0
 33 29  1  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 30  2  0     0  0
 37 30  1  0     0  0
 38 35  1  0     0  0
 39 36  1  0     0  0
 40 37  2  0     0  0
 41 40  1  0     0  0
 13 10  1  0     0  0
 24 23  2  0     0  0
 41 39  2  0     0  0
 11  4  1  0     0  0
 17 12  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7

><pIC50 value against TTDS00249>
7.82390874094432

$$$$

          08180812482D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -0.1332  -18.1113    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5861  -17.6980    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5830  -16.8668    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1352  -16.4581    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8462  -17.6984    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8448  -16.8693    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6326  -16.6111    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1214  -17.2818    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6351  -17.9533    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0290  -15.8876    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8538  -15.8691    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2502  -15.1456    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0750  -15.1271    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1384  -15.6331    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5744  -15.2178    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2882  -15.6310    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0005  -15.2164    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9978  -14.3905    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2767  -13.9810    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5673  -14.3980    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7101  -13.9744    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4266  -14.3832    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1390  -13.9669    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8535  -14.3781    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5653  -13.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5615  -13.1367    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8399  -12.7282    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1311  -13.1460    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2706  -13.1562    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.5471  -14.4501    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3372  -14.6874    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3557  -15.5122    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5769  -15.7845    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 18 21  1  0     0  0
  7 10  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  5  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 19 29  1  0     0  0
 13 30  1  0     0  0
  4 14  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -2.7570  -19.2179    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8193  -17.8821    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2733  -18.5726    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0223  -18.1006    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9851  -18.9273    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2517  -19.3067    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5551  -18.8605    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5964  -18.0308    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3301  -17.6552    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1106  -17.1102    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708  -16.8312    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6776  -16.3839    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0571  -16.7650    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0293  -15.1172    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7191  -15.5660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7114  -15.4943    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7468  -16.3157    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5391  -16.5360    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9933  -15.8504    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4817  -15.2067    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7026  -14.4118    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5014  -14.2057    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0778  -14.7953    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8760  -14.5896    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0976  -13.7940    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5147  -13.2041    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7187  -13.4128    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4536  -15.1787    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.9247  -16.9765    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4476  -17.6146    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.2619  -17.4807    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7840  -18.1148    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4966  -18.8886    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6819  -19.0243    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1545  -18.3864    0.0000 C   0  0  0  0  0  0           0  0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 16 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.13667713987954

><pIC50 value against TTDS00249>
7.15490195998574

$$$$

          11280715472D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.9417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -4.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9417   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -1.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0792   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125    0.0625    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5167   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -2.6792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8 26  1  0     0  0
  9 10  1  0     0  0
 10 16  2  0     0  0
 11 18  1  0     0  0
 12  3  1  0     0  0
 13  5  2  0     0  0
 14 15  2  0     0  0
 15  4  1  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18  7  2  0     0  0
 19  2  1  0     0  0
 20 17  1  0     0  0
 21 20  1  0     0  0
 22 29  2  0     0  0
 23 12  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28  9  1  0     0  0
 29 16  1  0     0  0
 30  3  1  0     0  0
 31  8  1  0     0  0
 32 33  1  0     0  0
 33 19  2  0     0  0
 19 14  1  0     0  0
 30 32  2  0     0  0
  9 17  2  0     0  0
 27  8  1  0     0  0
 11 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.15614457737684

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

          11280715422D 1   1.00000     0.00000     0

 45 49  0     0  0            999 V2000
    0.2750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3708   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8958   -0.6292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6625   -0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3083   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3083   -1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5833   -0.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1875    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.5083    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.2458   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9708   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7083   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1708    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7208    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0625   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3333    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10 28  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14 12  3  0     0  0
 15 11  1  0     0  0
 16 17  1  0     0  0
 17 19  2  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 26  1  0     0  0
 21 15  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 15  2  0     0  0
 25 10  1  0     0  0
 26 29  2  0     0  0
 27 16  1  0     0  0
 28 22  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 13  1  0     0  0
 32 10  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 35 36  1  0     0  0
 36 25  1  0     0  0
 37 25  1  0     0  0
 38 31  1  0     0  0
 39 33  2  0     0  0
 40 33  1  0     0  0
 41 35  1  0     0  0
 42 38  1  0     0  0
 43 39  1  0     0  0
 44 40  2  0     0  0
 45 44  1  0     0  0
 13  8  1  0     0  0
 18  4  1  0     0  0
 20 16  2  0     0  0
 34 37  1  0     0  0
 45 43  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.82102305270683

><pIC50 value against TTDS00249>
6.76700388960785

$$$$

  SciTegic04151115542D

 25 28  0  0  0  0            999 V2000
    0.9570   -2.1918    0.0000 N   0  0
    1.6726   -1.7789    0.0000 C   0  0
    1.6697   -0.9494    0.0000 N   0  0
    0.9552   -0.5408    0.0000 C   0  0
    0.2429   -1.7794    0.0000 N   0  0
    0.2396   -0.9515    0.0000 C   0  0
   -0.5482   -0.6987    0.0000 C   0  0
   -1.0329   -1.3706    0.0000 C   0  0
   -0.5434   -2.0384    0.0000 C   0  0
    0.9545    0.2833    0.0000 N   0  0
    1.6678    0.6959    0.0000 C   0  0
   -0.9515    0.0199    0.0000 C   0  0
   -1.7771    0.0250    0.0000 N   0  0
   -2.1843    0.7442    0.0000 C   0  0
   -3.0062    0.7513    0.0000 C   0  0
   -3.4272    0.0408    0.0000 C   0  0
   -3.0201   -0.6786    0.0000 C   0  0
   -2.1918   -0.6873    0.0000 C   0  0
   -4.2512    0.0488    0.0000 N   0  0
    2.3790    0.2841    0.0000 C   0  0
    3.0918    0.6960    0.0000 C   0  0
    3.0916    1.5209    0.0000 C   0  0
    2.3726    1.9322    0.0000 C   0  0
    1.6628    1.5179    0.0000 C   0  0
    0.9469    1.9262    0.0000 C   0  0
  7 12  1  0
  5  1  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 11 20  2  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 11  1  0
  1  2  2  0
 24 25  1  0
M  END

><pIC50 value against TTDR00538>
6.18045606445813

><pIC50 value against TTDS00249>
7.69897000433602

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   11.1251   -3.0384    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8421   -2.6248    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8393   -1.7936    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1233   -1.3841    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4098   -2.6253    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4110   -1.8002    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6267   -1.5441    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1408   -2.2108    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6247   -2.8790    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1195   -0.5584    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8327   -0.1424    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5473   -0.5567    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5347    1.0946    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8250    0.6767    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2566    0.6852    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2594   -0.1371    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0424   -0.3887    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5236    0.2783    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0379    0.9419    0.0000 N   0  0  3  0  0  0           0  0  0
   14.2903    1.7281    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0973    1.9025    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6468    1.2890    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4531    1.4629    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7063    2.2498    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1469    2.8628    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3426    2.6857    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3728   -0.7585    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5655   -0.5856    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3141    0.1999    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5108    0.3739    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9539   -0.2362    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2063   -1.0234    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0155   -1.2003    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1473   -0.0602    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
  7 27  1  0     0  0
  5  1  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 15 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.72124639904717

><pIC50 value against TTDS00249>
7.46852108295774

$$$$

  SciTegic04151115542D

 36 40  0  0  0  0            999 V2000
    4.0111  -14.0041    0.0000 C   0  0
    4.0099  -14.8315    0.0000 C   0  0
    4.7247  -15.2443    0.0000 C   0  0
    4.7229  -13.5913    0.0000 C   0  0
    5.4383  -14.0005    0.0000 C   0  0
    5.4391  -14.8273    0.0000 C   0  0
    6.1544  -15.2383    0.0000 N   0  0
    6.8694  -14.8235    0.0000 C   0  0
    6.8646  -13.9935    0.0000 N   0  0
    6.1487  -13.5863    0.0000 C   0  0
    6.1444  -12.7613    0.0000 N   0  0
    6.8566  -12.3450    0.0000 C   0  0
    7.5687  -12.7572    0.0000 C   0  0
    8.2805  -12.3416    0.0000 C   0  0
    8.2765  -11.5157    0.0000 C   0  0
    7.5549  -11.1072    0.0000 C   0  0
    6.8460  -11.5251    0.0000 C   0  0
    8.9969  -12.7506    0.0000 Cl  0  0
    8.9882  -11.0985    0.0000 O   0  0
    9.7054  -11.5062    0.0000 C   0  0
   10.4172  -11.0890    0.0000 C   0  0
   11.1324  -11.4994    0.0000 C   0  0
   11.8436  -11.0828    0.0000 C   0  0
   11.8386  -10.2570    0.0000 C   0  0
   11.1163   -9.8494    0.0000 C   0  0
   10.4081  -10.2683    0.0000 C   0  0
   12.5606  -11.4909    0.0000 F   0  0
    3.3459  -13.5154    0.0000 C   0  0
    3.3470  -12.6904    0.0000 C   0  0
    2.5627  -12.4345    0.0000 C   0  0
    2.0769  -13.1013    0.0000 C   0  0
    2.5610  -13.7694    0.0000 O   0  0
    1.2519  -13.1002    0.0000 C   0  0
    0.8404  -12.3852    0.0000 O   0  0
    0.8385  -13.8142    0.0000 N   0  0
    0.0135  -13.8131    0.0000 O   0  0
 17 12  1  0
  5  4  2  0
 14 18  1  0
  8  9  1  0
 15 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 31 32  1  0
 12 13  2  0
  3  6  2  0
 29 30  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 28 29  2  0
 30 31  2  0
 32 28  1  0
  1 28  1  0
  1  2  2  0
 31 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  2  0
 33 35  1  0
 16 17  2  0
 35 36  1  0
M  END

><pIC50 value against TTDR00538>
8.4089353929735

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

          11280715292D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    5.6167   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -4.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1542   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -6.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6917   -3.4042    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.3542   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15  4  1  0     0  0
 16 15  2  0     0  0
 17  5  2  0     0  0
 18  6  2  0     0  0
 19  9  2  0     0  0
 20  6  1  0     0  0
 21 16  1  0     0  0
 22 14  2  0     0  0
 23 28  1  0     0  0
 24 21  1  0     0  0
 25 27  1  0     0  0
 26 29  2  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 15  1  0     0  0
 30 26  1  0     0  0
 31 23  1  0     0  0
 32 23  1  0     0  0
 11  9  1  0     0  0
 22 19  1  0     0  0
 30 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9.35654732351381

><pIC50 value against TTDS00249>
6.68402965454308

$$$$

          11280715422D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
   -0.9208   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5750   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5333   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875    2.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1833   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8458   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3667    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1417   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8833   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4958   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 29  1  0     0  0
 20 25  2  0     0  0
 21 34  1  0     0  0
 22 19  1  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 27  1  0     0  0
 26 20  1  0     0  0
 27 22  1  0     0  0
 28 14  2  0     0  0
 29 31  2  0     0  0
 30 15  1  0     0  0
 31 18  1  0     0  0
 32 35  1  0     0  0
 33 12  1  0     0  0
 34 36  2  0     0  0
 35 24  1  0     0  0
 36 25  1  0     0  0
 37 20  1  0     0  0
 38 26  1  0     0  0
 39 32  1  0     0  0
 40 32  1  0     0  0
 41 33  1  0     0  0
 42 41  1  0     0  0
 43 37  2  0     0  0
 44 43  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 21 26  2  0     0  0
 44 38  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.62342304294349

><pIC50 value against TTDS00249>
5.9266482976131

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.9625   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -4.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0125   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -3.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6667   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7792   -1.7417    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.3958   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15  7  2  0     0  0
 16  9  1  0     0  0
 17 14  1  0     0  0
 18 17  2  0     0  0
 19 16  2  0     0  0
 20 14  2  0     0  0
 21 19  1  0     0  0
 22 25  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 18  1  0     0  0
 26 27  2  0     0  0
 27 16  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 12  8  1  0     0  0
 15  4  1  0     0  0
 21 28  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.10237290870956

><pIC50 value against TTDS00249>
5.24718356881173

$$$$

  SciTegic06011109532D

 34 37  0  0  0  0            999 V2000
   14.1971  -17.3816    0.0000 C   0  0
   14.1979  -18.2097    0.0000 C   0  0
   14.9149  -18.6192    0.0000 N   0  0
   15.6316  -18.2059    0.0000 C   0  0
   15.6268  -17.3746    0.0000 N   0  0
   14.9092  -16.9647    0.0000 C   0  0
   14.9049  -16.1384    0.0000 N   0  0
   15.6188  -15.7236    0.0000 C   0  0
   16.3326  -16.1342    0.0000 C   0  0
   17.0461  -15.7201    0.0000 C   0  0
   17.0421  -14.8930    0.0000 C   0  0
   16.3188  -14.4817    0.0000 C   0  0
   15.6083  -14.9023    0.0000 C   0  0
   17.7642  -16.1278    0.0000 Cl  0  0
   17.7555  -14.4730    0.0000 O   0  0
   18.4744  -14.8835    0.0000 C   0  0
   19.1836  -14.4636    0.0000 C   0  0
   19.9005  -14.8767    0.0000 C   0  0
   20.6134  -14.4575    0.0000 C   0  0
   20.6083  -13.6303    0.0000 C   0  0
   19.8845  -13.2242    0.0000 C   0  0
   19.1745  -13.6416    0.0000 C   0  0
   21.3320  -14.8683    0.0000 F   0  0
   13.4871  -18.6228    0.0000 C   0  0
   13.4837  -16.9729    0.0000 C   0  0
   12.7680  -16.5590    0.0000 C   0  0
   12.0564  -16.1473    0.0000 C   0  0
   11.3440  -16.5578    0.0000 C   0  0
   10.6323  -16.1461    0.0000 N   0  0
   10.6380  -15.3257    0.0000 C   0  0
    9.9305  -14.9141    0.0000 C   0  0
    9.2157  -15.3211    0.0000 O   0  0
    9.2131  -16.1441    0.0000 C   0  0
    9.9252  -16.5603    0.0000 C   0  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  3  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 29 30  1  0
 10 14  1  0
  6  7  1  0
 11 15  1  0
  3  4  2  0
 15 16  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDR00538>
7.88605664769316

><pIC50 value against TTDS00249>
7.13076828026902

$$$$

  SciTegic08171211332D

 39 44  0  0  0  0            999 V2000
    4.7338  -19.1225    0.0000 Cl  0  0
    5.5541  -19.2061    0.0000 C   0  0
    5.8919  -19.9582    0.0000 C   0  0
    6.7122  -20.0418    0.0000 C   0  0
    7.0500  -20.7940    0.0000 N   0  0
    7.8703  -20.8776    0.0000 C   0  0
    8.2081  -21.6298    0.0000 N   0  0
    9.0284  -21.7134    0.0000 C   0  0
    9.5110  -21.0447    0.0000 N   0  0
    9.1732  -20.2925    0.0000 C   0  0
    9.6557  -19.6239    0.0000 C   0  0
    9.3180  -18.8717    0.0000 C   0  0
    8.4976  -18.7881    0.0000 C   0  0
    8.0151  -19.4568    0.0000 C   0  0
    8.3529  -20.2089    0.0000 C   0  0
    8.1598  -18.0359    0.0000 C   0  0
    8.5699  -17.3204    0.0000 C   0  0
    8.0162  -16.7095    0.0000 C   0  0
    7.2640  -17.0472    0.0000 C   0  0
    6.5485  -16.6373    0.0000 C   0  0
    6.5459  -15.8127    0.0000 N   0  0
    7.2587  -15.3981    0.0000 C   0  0
    7.2561  -14.5736    0.0000 C   0  0
    6.5406  -14.1635    0.0000 S   0  3
    6.5380  -13.3390    0.0000 O   0  5
    5.8279  -14.5781    0.0000 C   0  0
    5.8305  -15.4027    0.0000 C   0  0
    7.3527  -17.8670    0.0000 O   0  0
    7.1948  -19.3732    0.0000 C   0  0
    6.8570  -18.6210    0.0000 C   0  0
    6.0367  -18.5374    0.0000 C   0  0
    5.6989  -17.7852    0.0000 O   0  0
    4.8786  -17.7016    0.0000 C   0  0
    4.5408  -16.9493    0.0000 C   0  0
    5.0233  -16.2808    0.0000 C   0  0
    4.6855  -15.5285    0.0000 C   0  0
    3.8652  -15.4450    0.0000 C   0  0
    3.3827  -16.1136    0.0000 C   0  0
    3.7205  -16.8658    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
 10 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 21 27  1  0
 19 28  1  0
 16 28  1  0
  4 29  2  0
 29 30  1  0
 30 31  2  0
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 34 39  1  0
M  CHG  2  24   1  25  -1
M  END

><pIC50 value against TTDR00538>
7.92081875395237

><pIC50 value against TTDS00249>
7.63827216398241

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.5096   -4.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -4.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402   -5.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9278   -5.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6628   -5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -4.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343   -3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -7.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -9.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -9.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -9.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200  -10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9  7  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
  4  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 10 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.48148606012211

><pIC50 value against TTDS00249>
5.02227639471115

$$$$

  CDK    9/16/09,9:50

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.5139   -2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -3.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -1.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -3.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -1.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -1.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    0.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905    2.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    2.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -2.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -1.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  4  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
  7 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.33913452199613

><pIC50 value against TTDS00249>
6.83564714421556

$$$$

  CDK    9/16/09,9:45

 44 48  0  0  0  0  0  0  0  0999 V2000
   -1.5232   -7.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -7.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -8.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -7.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -7.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -8.3245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -7.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -7.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -6.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -5.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426   -8.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -5.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -5.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -5.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -6.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -6.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -6.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -7.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -9.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -9.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -7.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -6.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958   -6.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099   -7.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247   -6.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091   -7.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -3.3772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -4.1821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749   -4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -5.4014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   -5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -4.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -4.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965   -5.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6152   -5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430   -4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459   -3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   -3.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 25  2  0  0  0  0 
  2 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  2  0  0  0  0 
 11 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 17 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 16 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  2  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 38  1  0  0  0  0 
 38 34  2  0  0  0  0 
 18 13  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  2  0  0  0  0 
  4  1  1  0  0  0  0 
 40 41  1  0  0  0  0 
 19 20  3  0  0  0  0 
 41 42  2  0  0  0  0 
  9 19  1  0  0  0  0 
 42 43  1  0  0  0  0 
  9 10  2  0  0  0  0 
 43 44  2  0  0  0  0 
 44 39  1  0  0  0  0 
 37 39  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.90308998699194

><pIC50 value against TTDS00249>
7.88605664769316

$$$$

  SciTegic01161211253D

 23 24  0  0  0  0            999 V2000
   -2.2225   -8.1138    0.0000 C   0  0
   -3.0496   -8.1338    0.0000 C   0  0
   -3.4440   -8.8590    0.0000 C   0  0
   -3.0124   -9.5646    0.0000 C   0  0
   -2.1822   -9.5404    0.0000 C   0  0
   -1.7916   -8.8148    0.0000 C   0  0
   -4.2687   -8.8799    0.0000 Br  0  0
   -0.9669   -8.7912    0.0000 C   0  0
   -0.5750   -8.0652    0.0000 C   0  0
    0.2496   -8.0416    0.0000 C   0  0
    0.6415   -7.3156    0.0000 O   0  0
    0.6824   -8.7440    0.0000 O   0  0
    1.4662   -7.2920    0.0000 C   0  0
    1.8989   -7.9944    0.0000 C   0  0
    2.7236   -7.9707    0.0000 N   0  0
    3.2279   -8.6209    0.0000 C   0  0
    4.0049   -8.3436    0.0000 C   0  0
    3.9813   -7.5189    0.0000 N   0  0
    3.1897   -7.2865    0.0000 C   0  0
    2.9118   -6.5097    0.0000 C   0  0
    2.9966   -9.4128    0.0000 N   0  3
    2.1959   -9.6091    0.0000 O   0  5
    3.5676  -10.0097    0.0000 O   0  0
  5  6  2  0
 10 12  2  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  3  7  1  0
 14 15  1  0
 18 19  2  0
  3  4  2  0
 16 17  2  0
  6  8  1  0
  8  9  2  0
 15 16  1  0
 17 18  1  0
 19 15  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 16 21  1  0
  2  3  1  0
 10 11  1  0
 21 22  1  0
 21 23  2  0
M  CHG  2  21   1  22  -1
M  END

><pIC50 value against TTDR00538>
5.48945498979339

><pIC50 value against TTDS00249>
5.33254704711005

$$$$

  CDK    9/16/09,9:55

 37 41  0  0  0  0  0  0  0  0999 V2000
   -3.8487   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -2.1748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -1.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -0.8222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -2.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -1.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -1.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    0.1575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    1.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5752    1.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735    2.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    1.4013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  3  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 24 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 25 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 12  1  0  0  0  0 
 30 31  1  0  0  0  0 
  5  7  1  6  0  0  0 
 31 32  2  0  0  0  0 
  2  3  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  2  0  0  0  0 
  7  8  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
  3  4  1  0  0  0  0 
 33 37  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00249>
7.79588001734407

$$$$

          08180812482D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    0.0684  -10.6915    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7878  -10.2780    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7846   -9.4469    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0664   -9.0382    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6445  -10.2786    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6432   -9.4494    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4310   -9.1912    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9199   -9.8619    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4335  -10.5334    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8275   -8.4676    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6523   -8.4491    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0486   -7.7256    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8734   -7.7072    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0633   -8.2132    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7762   -7.7978    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4899   -8.2111    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2023   -7.7965    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1995   -6.9706    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4784   -6.5611    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7690   -6.9780    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9119   -6.5543    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6285   -6.9631    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3408   -6.5470    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0553   -6.9580    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7673   -6.5426    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7634   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.3081    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3329   -5.7259    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4724   -5.7360    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.2677   -6.9842    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0889   -6.9639    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5211   -7.6670    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1260   -8.3924    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2986   -8.4145    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3459   -7.6453    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
 18 21  1  0     0  0
  7 10  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  5  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 19 29  1  0     0  0
 13 30  1  0     0  0
  4 14  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 13 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00249>
9

$$$$

          11280715422D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
   -5.4833   -1.1542    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.3083   -0.4000    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.0417   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2583   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6208   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -0.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6250   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7833   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6458   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000    0.7833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.5083   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3792    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  2  0     0  0
  5  4  1  0     0  0
  6 12  2  0     0  0
  7  5  2  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  6  1  0     0  0
 12 16  1  0     0  0
 13  5  1  0     0  0
 14 18  1  0     0  0
 15  7  1  0     0  0
 16 10  2  0     0  0
 17 15  3  0     0  0
 18 25  1  0     0  0
 19 20  1  0     0  0
 20 22  2  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
 23 30  1  0     0  0
 24 28  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27  9  2  0     0  0
 28  2  1  0     0  0
 29 18  2  0     0  0
 30 33  2  0     0  0
 31 19  1  0     0  0
 32  9  1  0     0  0
 33 22  1  0     0  0
 34 26  1  0     0  0
 35 16  1  0     0  0
 36 34  1  0     0  0
 37 35  1  0     0  0
 38 32  1  0     0  0
 39 36  2  0     0  0
 40 36  1  0     0  0
 41 37  1  0     0  0
 42 40  2  0     0  0
 43 39  1  0     0  0
 44 42  1  0     0  0
  3  2  1  0     0  0
  6  4  1  0     0  0
 21  7  1  0     0  0
 23 19  2  0     0  0
 44 43  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.46470587995723

><pIC50 value against TTDS00249>
6.70774392864352

$$$$

          11280715192D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    7.7500   -1.9917    0.0000 N   0  3  0  0  0  0           0  0  0
    5.6417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.5750    0.0000 O   0  5  0  0  0  0           0  0  0
    7.0667   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7 17  2  0     0  0
  8  4  2  0     0  0
  9 19  1  0     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12 11  3  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15 10  2  0     0  0
 16  1  1  0     0  0
 17  5  1  0     0  0
 18  1  2  0     0  0
 19 15  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 10  1  0     0  0
 23 22  2  0     0  0
 24 23  1  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 24 19  2  0     0  0
  7  4  1  0     0  0
 14  8  1  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDR00538>
6.06048074738138

><pIC50 value against TTDS00249>
6.06048074738138

$$$$

  CDK    6/4/10,11:42

 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.5806  -13.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818  -14.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669  -15.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505  -14.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534  -13.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687  -13.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712  -12.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404  -13.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244  -13.8868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115  -13.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213  -14.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053  -15.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038  -15.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887  -16.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748  -15.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805  -15.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963  -14.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955  -13.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146  -12.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826  -13.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294  -13.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418  -13.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392  -12.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181  -12.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913  -12.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418  -16.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965  -13.4835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671  -15.9610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.73048705578208

><pIC50 value against TTDS00249>
5.65560772631489

$$$$

          11280715522D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    9.3986  -10.1041    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3974  -10.9315    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1122  -11.3444    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1104   -9.6914    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8258  -10.1005    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8246  -10.9336    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5415  -11.3488    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2642  -10.9356    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2654  -10.1026    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5439   -9.6827    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5439   -8.8577    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2584   -8.4452    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9693   -8.8590    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6833   -8.4472    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6838   -7.6213    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9643   -7.2090    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2533   -7.6231    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6840   -9.6918    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3975   -8.8601    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9696  -10.1045    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2551   -9.6921    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9698  -10.9295    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5407  -10.1048    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8261   -9.6925    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1117  -10.1052    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  2  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  1  2  1  0     0  0
 14 15  2  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
  4  1  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  2  0     0  0
  1 18  1  0     0  0
  6  7  2  0     0  0
 14 19  1  0     0  0
  7  8  1  0     0  0
 18 20  1  0     0  0
  8  9  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 20 22  2  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.65757731917779

><pIC50 value against TTDS00249>
5.86966623150499

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -0.0375    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    1.6958    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3083    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000    5.2500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8250    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3875    2.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750    1.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8125    4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    3.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    3.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    2.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875    4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3000    6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500    7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7875    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8 16  2  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11 19  2  0     0  0
 12 18  2  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15  4  1  0     0  0
 16 11  1  0     0  0
 17  6  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
 20 15  1  0     0  0
 21 13  2  0     0  0
 22 20  2  0     0  0
 23 13  1  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 26 24  2  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
  3  7  2  0     0  0
 10 14  2  0     0  0
 11 12  1  0     0  0
  8  6  1  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.92081875395237

><pIC50 value against TTDS00249>
6.4089353929735

$$$$

          11280715422D 1   1.00000     0.00000     0

 48 52  0     0  0            999 V2000
   -1.3125   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9458   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -0.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083   -0.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8333   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4583   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8333   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -0.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4750    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3417   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1000    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7208   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9667   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8333   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    4.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    3.7958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 14  2  0     0  0
 24 28  2  0     0  0
 25 27  1  0     0  0
 26 15  1  0     0  0
 27 35  1  0     0  0
 28 18  1  0     0  0
 29 22  1  0     0  0
 30 39  1  0     0  0
 31 29  1  0     0  0
 32 12  1  0     0  0
 33 25  1  0     0  0
 34 36  1  0     0  0
 35 37  2  0     0  0
 36 31  2  0     0  0
 37 31  1  0     0  0
 38 33  1  0     0  0
 39 21  1  0     0  0
 40 30  1  0     0  0
 41 30  1  0     0  0
 42 32  1  0     0  0
 43 38  2  0     0  0
 44 38  1  0     0  0
 45 42  1  0     0  0
 46 43  1  0     0  0
 47 44  2  0     0  0
 48 47  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 27 34  2  0     0  0
 48 46  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.24108810760203

><pIC50 value against TTDS00249>
5.42308304403479

$$$$

          11280715042D 1   1.00000     0.00000     0

 42 48  0     0  0            999 V2000
    0.4000   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6542   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4583   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -7.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8125   -6.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -5.1375    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1458   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0583   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -6.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -6.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8 10  1  0     0  0
  9 17  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12 22  2  0     0  0
 13  4  1  0     0  0
 14 15  1  0     0  0
 15  8  2  0     0  0
 16 26  1  0     0  0
 17 25  1  0     0  0
 18  3  2  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22 16  1  0     0  0
 23 19  2  0     0  0
 24  9  1  0     0  0
 25 31  2  0     0  0
 26 28  2  0     0  0
 27  6  2  0     0  0
 28 21  1  0     0  0
 29 13  2  0     0  0
 30 36  1  0     0  0
 31 28  1  0     0  0
 32 24  1  0     0  0
 33 20  1  0     0  0
 34 20  1  0     0  0
 35 15  1  0     0  0
 36 34  1  0     0  0
 37 33  1  0     0  0
 38 32  1  0     0  0
 39 32  2  0     0  0
 40 39  1  0     0  0
 41 38  2  0     0  0
 42 40  2  0     0  0
  5  3  1  0     0  0
 14  4  2  0     0  0
 18 23  1  0     0  0
 17 16  2  0     0  0
 30 37  1  0     0  0
 12  9  1  0     0  0
 42 41  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.74472749489669

><pIC50 value against TTDS00249>
7

$$$$

  SciTegic01161211253D

 35 37  0  0  0  0            999 V2000
   14.1569  -11.0541    0.0000 C   0  0
   14.1557  -11.8815    0.0000 C   0  0
   14.8706  -12.2944    0.0000 C   0  0
   14.8687  -10.6414    0.0000 C   0  0
   15.5841  -11.0505    0.0000 C   0  0
   15.5849  -11.8773    0.0000 C   0  0
   16.3002  -12.2883    0.0000 N   0  0
   17.0152  -11.8735    0.0000 C   0  0
   17.0105  -11.0436    0.0000 N   0  0
   16.2946  -10.6363    0.0000 C   0  0
   13.4423  -10.6418    0.0000 O   0  0
   16.2902   -9.8114    0.0000 N   0  0
   17.0025   -9.3951    0.0000 C   0  0
   17.7145   -9.8072    0.0000 C   0  0
   18.4263   -9.3916    0.0000 C   0  0
   18.4224   -8.5657    0.0000 C   0  0
   17.7007   -8.1572    0.0000 C   0  0
   16.9919   -8.5752    0.0000 C   0  0
   12.7280  -11.0545    0.0000 C   0  0
   12.0134  -10.6421    0.0000 C   0  0
   11.2990  -11.0548    0.0000 C   0  0
   10.5844  -10.6425    0.0000 C   0  0
    9.8701  -11.0552    0.0000 C   0  0
   19.1427   -9.8006    0.0000 Cl  0  0
    9.1555  -10.6428    0.0000 C   0  0
   19.1341   -8.1485    0.0000 F   0  0
    8.4411  -11.0555    0.0000 C   0  0
    7.7266  -10.6432    0.0000 N   0  0
    8.4413  -11.8805    0.0000 O   0  0
    7.0122  -11.0558    0.0000 O   0  0
   13.4410  -12.2934    0.0000 O   0  0
   12.7268  -11.8804    0.0000 C   0  0
   12.0120  -12.2923    0.0000 C   0  0
   11.2979  -11.8792    0.0000 O   0  0
   10.5831  -12.2912    0.0000 C   0  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 15 24  1  0
  2  3  1  0
 23 25  1  0
 10 12  1  0
 16 26  1  0
  5  6  1  0
 25 27  1  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 27 29  2  0
 13 14  2  0
 28 30  1  0
  6  7  1  0
  2 31  1  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
  7  8  2  0
 34 35  1  0
M  END

><pIC50 value against TTDR00538>
7.98296666070122

><pIC50 value against TTDS00249>
7.61978875828839

$$$$

          11280715542D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
    0.4724  -25.5055    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0936  -24.7784    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7318  -24.7433    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1068  -24.0170    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9322  -23.9820    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.9697  -24.8045    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8975  -23.1528    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7595  -23.9426    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3220  -26.1978    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3209  -27.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0353  -27.4378    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0336  -25.7850    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7484  -26.1944    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7490  -27.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4639  -27.4318    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1788  -27.0174    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1741  -26.1877    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4587  -25.7806    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4545  -24.9555    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1668  -24.5395    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8805  -24.9483    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5924  -24.5329    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5887  -23.7070    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8671  -23.2984    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1581  -23.7162    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3005  -23.2900    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0176  -23.6979    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7294  -23.2808    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4442  -23.6913    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1556  -23.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1507  -22.4490    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4286  -22.0414    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7202  -22.4601    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6074  -25.7856    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5206  -24.9653    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7136  -24.7941    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3013  -25.5087    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8536  -26.1215    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8725  -23.6832    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3088  -24.9421    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.1375  -23.2092    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2056  -24.6366    0.0000 C   0  0  0  0  0  0           0  0  0
 20 21  2  0     0  0
 11 14  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 13 12  1  0     0  0
 23 24  1  0     0  0
 12  9  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  1  2  1  0     0  0
 23 26  1  0     0  0
  5  7  2  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  3  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  5  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 17  2  0     0  0
  9 34  1  0     0  0
 34 35  2  0     0  0
  4  5  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  9 10  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
 37  1  1  0     0  0
 18 19  1  0     0  0
 30 39  1  0     0  0
  2  3  1  0     0  0
 22 40  1  0     0  0
 19 20  1  0     0  0
  8 41  1  0     0  0
 10 11  2  0     0  0
  8 42  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.74472749489669

><pIC50 value against TTDS00249>
7.61978875828839

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.5417   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -4.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -7.1917    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4000   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -9.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4 10  2  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  5  3  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  4  1  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19 14  1  0     0  0
 20 17  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  4  6  1  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00249>
6.69897000433602

$$$$

  CDK    9/16/09,9:20

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9162    2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2063    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2165    1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5066    0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7866    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0808    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0909   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8068   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5168   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6363    1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9060    3.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8170   -1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5371   -1.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5473   -2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8373   -3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8475   -3.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5676   -4.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2774   -3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2672   -3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3811   -0.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3607    1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3505    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4863    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7662    2.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  2  0  0  0  0 
  1 10  2  0  0  0  0 
  1 11  1  0  0  0  0 
 14 15  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 
 14 19  2  0  0  0  0 
 13 14  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 12  1  0  0  0  0 
  7 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 21  1  0  0  0  0 
 23 24  3  0  0  0  0 
  2 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.88605664769316

><pIC50 value against TTDS00249>
6.89

$$$$

          11280715132D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.4708   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5875   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5458   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5083   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -1.4292    0.0000 Br  0  0  0  0  0  0           0  0  0
   -4.6333   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1583   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  5  3  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16  6  2  0     0  0
 17  8  2  0     0  0
 18 15  1  0     0  0
 19 13  2  0     0  0
 20 18  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
 25 23  1  0     0  0
 10  8  1  0     0  0
 17 19  1  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.69897000433602

><pIC50 value against TTDS00249>
7.79588001734407

$$$$

  CDK    7/21/10,16:44

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.7178    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    0.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    1.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    2.6730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  1  2  0  0  0  0 
  4  2  1  0  0  0  0 
  5  2  2  0  0  0  0 
  6  4  2  0  0  0  0 
  7  3  1  0  0  0  0 
  8  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  3  1  0  0  0  0 
 11  4  1  0  0  0  0 
 12  6  1  0  0  0  0 
 13 12  3  0  0  0  0 
 14  7  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 18  2  0  0  0  0 
 17  8  2  0  0  0  0 
 18 11  1  0  0  0  0 
 19 23  1  0  0  0  0 
 20 14  1  0  0  0  0 
 21 20  2  0  0  0  0 
 22 14  2  0  0  0  0 
 23 25  2  0  0  0  0 
 24 15  1  0  0  0  0 
 25 18  1  0  0  0  0 
 26 29  1  0  0  0  0 
 27 19  1  0  0  0  0 
 28 10  1  0  0  0  0 
 29 21  1  0  0  0  0 
 30 26  1  0  0  0  0 
 31 26  1  0  0  0  0 
 32 28  1  0  0  0  0 
 33 32  1  0  0  0  0 
  5  9  1  0  0  0  0 
 17  6  1  0  0  0  0 
 19 15  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
9.61978875828839

><pIC50 value against TTDS00249>
5.91044811711355

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
   11.6152    2.5000    0.0000 C   0  0
   11.6141    1.6727    0.0000 C   0  0
   12.3289    1.2598    0.0000 C   0  0
   13.0453    1.6731    0.0000 C   0  0
   13.0425    2.5037    0.0000 C   0  0
   12.3271    2.9128    0.0000 C   0  0
   13.7569    1.2592    0.0000 C   0  0
   13.7291    0.4343    0.0000 N   0  0
   14.5049    0.1535    0.0000 N   0  0
   15.0117    0.8046    0.0000 C   0  0
   14.5490    1.4876    0.0000 C   0  0
   15.8352    0.7789    0.0000 C   0  0
   16.2232    0.0496    0.0000 C   0  0
   17.0470    0.0220    0.0000 C   0  0
   17.4837    0.7230    0.0000 C   0  0
   17.0907    1.4532    0.0000 C   0  0
   16.2681    1.4772    0.0000 C   0  0
   14.7290   -0.6406    0.0000 C   0  0
   14.2223   -1.2917    0.0000 N   0  0
   14.6848   -1.9748    0.0000 C   0  0
   15.4775   -1.7459    0.0000 C   0  0
   15.5047   -0.9214    0.0000 S   0  0
   14.4041   -2.7505    0.0000 O   0  0
   10.9007    2.9124    0.0000 C   0  0
   18.3083    0.6969    0.0000 Cl  0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.77989191195995

><pIC50 value against TTDS00249>
5.50723961097316

$$$$

  SciTegic01161211253D

 34 36  0  0  0  0            999 V2000
    2.3361  -15.8791    0.0000 C   0  0
    2.3349  -16.7065    0.0000 C   0  0
    3.0497  -17.1194    0.0000 C   0  0
    3.0479  -15.4664    0.0000 C   0  0
    3.7633  -15.8755    0.0000 C   0  0
    3.7641  -16.7023    0.0000 C   0  0
    4.4794  -17.1133    0.0000 N   0  0
    5.1944  -16.6985    0.0000 C   0  0
    5.1896  -15.8686    0.0000 N   0  0
    4.4737  -15.4613    0.0000 C   0  0
    1.6215  -15.4668    0.0000 N   0  0
    4.4694  -14.6364    0.0000 N   0  0
    5.1816  -14.2201    0.0000 C   0  0
    5.8937  -14.6322    0.0000 C   0  0
    6.6055  -14.2166    0.0000 C   0  0
    6.6015  -13.3907    0.0000 C   0  0
    5.8799  -12.9822    0.0000 C   0  0
    5.1710  -13.4002    0.0000 C   0  0
    0.9071  -15.8795    0.0000 C   0  0
    7.3219  -14.6256    0.0000 Cl  0  0
    7.3132  -12.9735    0.0000 F   0  0
    1.6201  -17.1184    0.0000 O   0  0
    1.6195  -17.9434    0.0000 C   0  0
    0.1926  -15.4671    0.0000 C   0  0
    0.9073  -16.7045    0.0000 O   0  0
   -0.5218  -15.8798    0.0000 C   0  0
   -1.2364  -15.4675    0.0000 C   0  0
   -1.9508  -15.8802    0.0000 C   0  0
   -2.6653  -15.4678    0.0000 C   0  0
   -3.3797  -15.8805    0.0000 C   0  0
   -4.0943  -15.4682    0.0000 C   0  0
   -4.8086  -15.8808    0.0000 N   0  0
   -4.0945  -14.6432    0.0000 O   0  0
   -5.5232  -15.4685    0.0000 O   0  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 15 20  1  0
  9 10  2  0
 16 21  1  0
 10  5  1  0
  2 22  1  0
 22 23  1  0
  1 11  1  0
 19 24  1  0
  2  3  1  0
 19 25  2  0
 10 12  1  0
 24 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  1  0
 13 14  2  0
 29 30  1  0
  6  7  1  0
 30 31  1  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 31 33  2  0
 15 16  2  0
 32 34  1  0
M  END

><pIC50 value against TTDR00538>
8.67778070526608

><pIC50 value against TTDS00249>
7.69680394257951

$$$$

          11280715282D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    3.8250   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8167   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -0.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6875   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  7  2  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13 11  1  0     0  0
 14 11  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17  9  1  0     0  0
 18 16  1  0     0  0
 19 15  1  0     0  0
  5  6  1  0     0  0
 14 10  1  0     0  0
 15 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6

><pIC50 value against TTDS00249>
5.1944991418416

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   11.5934  -27.7701    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5311  -26.4343    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0771  -27.1249    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3281  -26.6528    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3653  -27.4795    0.0000 N   0  0  3  0  0  0           0  0  0
   13.0987  -27.8589    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7953  -27.4127    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7540  -26.5830    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0202  -26.2075    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2398  -25.6624    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9795  -25.3834    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6729  -24.9362    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4076  -25.3172    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3211  -23.6694    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6314  -24.1182    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0617  -24.0465    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0971  -24.8680    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8895  -25.0882    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3437  -24.4027    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8321  -23.7590    0.0000 N   0  0  3  0  0  0           0  0  0
   16.0529  -22.9641    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8518  -22.7580    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4282  -23.3476    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2263  -23.1419    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4478  -22.3462    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8650  -21.7564    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0690  -21.9651    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8040  -23.7309    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4257  -25.5288    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9028  -26.1669    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0887  -26.0332    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8006  -25.2640    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9904  -25.1289    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4640  -25.7647    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7539  -26.5381    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5700  -26.6758    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 31 30  1  6     0  0
 31 32  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.21467016498923

><pIC50 value against TTDS00249>
7.25963731050576

$$$$

          11280715212D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    8.7917   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3292   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9750   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5042   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8500   -3.9250    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.3167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 13  2  0     0  0
  5 10  1  0     0  0
  6  5  3  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  3  0     0  0
 10 14  1  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15 12  1  0     0  0
 16  7  1  0     0  0
 17 16  2  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 15  2  0     0  0
 23  6  1  0     0  0
 24 20  1  0     0  0
 25 26  2  0     0  0
 26 16  1  0     0  0
 27 25  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 11  4  1  0     0  0
 22 19  1  0     0  0
 20 27  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.89

><pIC50 value against TTDS00249>
6.43179827593301

$$$$

  SciTegic01161211253D

 41 46  0  0  0  0            999 V2000
    4.3036   -1.3276    0.0000 N   0  0
    5.0199   -0.9143    0.0000 C   0  0
    5.0171   -0.0838    0.0000 N   0  0
    4.3018    0.3253    0.0000 C   0  0
    3.5888   -0.9147    0.0000 C   0  0
    3.5900   -0.0859    0.0000 C   0  0
    2.8021    0.1714    0.0000 S   0  0
    2.3139   -0.4985    0.0000 C   0  0
    2.8001   -1.1696    0.0000 C   0  0
    4.3000    1.1502    0.0000 N   0  0
    1.4890   -0.4973    0.0000 C   0  0
    0.6625   -0.4917    0.0000 C   0  0
   -0.1625   -0.4861    0.0000 C   0  0  2  0  0  0
   -0.6442    0.1892    0.0000 C   0  0
   -1.4305   -0.0604    0.0000 C   0  0  2  0  0  0
   -1.4360   -0.8853    0.0000 C   0  0
   -0.6533   -1.1455    0.0000 N   0  0
   -2.1412    0.3584    0.0000 O   0  0
   -2.1343    1.1832    0.0000 C   0  0
   -2.8453    1.6017    0.0000 N   0  0
   -1.4165    1.5897    0.0000 O   0  0
   -2.8368    2.4284    0.0000 C   0  0
   -3.5436    2.8468    0.0000 C   0  0
   -4.2639    2.4438    0.0000 O   0  0
   -4.2727    1.6180    0.0000 C   0  0
   -3.5613    1.1950    0.0000 C   0  0
    5.0134    1.5643    0.0000 C   0  0
    5.7257    1.1504    0.0000 C   0  0
    6.4387    1.5638    0.0000 C   0  0
    6.4373    2.3895    0.0000 C   0  0
    5.7170    2.8003    0.0000 C   0  0
    5.0069    2.3846    0.0000 C   0  0
    7.1503    2.8046    0.0000 S   0  0
    7.8673    2.3947    0.0000 C   0  0
    7.8669    1.5687    0.0000 C   0  0
    8.5831    1.1590    0.0000 C   0  0
    9.2974    1.5751    0.0000 C   0  0
    9.2912    2.4051    0.0000 C   0  0
    8.5745    2.8112    0.0000 C   0  0
    7.1539    1.1525    0.0000 Cl  0  0
    8.5862    0.3341    0.0000 F   0  0
  9  5  1  0
 20 19  1  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 13 14  1  0
 28 29  1  0
  2  3  1  0
 29 30  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
  6  7  1  0
 30 33  1  0
 33 34  1  0
 14 15  1  0
 15 16  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 15 18  1  6
 38 39  2  0
 39 34  1  0
  8  9  2  0
 29 40  1  0
 18 19  1  0
 36 41  1  0
M  END

><pIC50 value against TTDR00538>
6.20065945054642

><pIC50 value against TTDS00249>
6.09691001300806

$$$$

          02060813472D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    4.6817   -6.8114    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6817   -5.4776    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1948   -6.1445    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4256   -4.6918    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4633   -5.7336    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4633   -6.5554    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1804   -6.9704    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8935   -6.5554    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8935   -5.7336    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1804   -5.3186    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1804   -4.4968    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8935   -4.0819    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6065   -4.4968    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6065   -2.8451    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8934   -3.2601    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3195   -3.2601    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3195   -4.0819    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1053   -4.3379    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5880   -3.6710    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1053   -3.0041    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3571   -2.2182    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1719   -2.0899    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6939   -2.7297    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5087   -2.6013    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8013   -1.8331    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2834   -1.1934    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4686   -1.3218    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0266   -3.2410    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6186   -4.5201    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1136   -5.1742    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2867   -5.1884    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4201   -3.7220    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7599   -4.5549    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6695   -3.3761    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9324   -3.7492    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8745   -5.9053    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0476   -5.9068    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
 30 31  1  0     0  0
  5  2  2  0     0  0
 29 32  1  0     0  0
  2  3  1  0     0  0
 31 33  1  0     0  0
  3  1  2  0     0  0
 32 34  1  0     0  0
  2  4  1  0     0  0
 33 35  1  0     0  0
 34 35  1  0     0  0
  5  6  1  0     0  0
 31 36  1  4     0  0
  6  7  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.72124639904717

><pIC50 value against TTDS00249>
6.76955107862173

$$$$

          11280715212D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    8.7750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1875   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0750   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3000   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8875   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
   11.0625   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8292   -3.3167    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.2917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0625   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 14  2  0     0  0
  5 10  1  0     0  0
  6  5  3  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  3  0     0  0
 10 15  1  0     0  0
 11  2  1  0     0  0
 12 21  1  0     0  0
 13  2  2  0     0  0
 14  3  1  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18 17  2  0     0  0
 19 10  2  0     0  0
 20 11  2  0     0  0
 21  6  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 18  1  0     0  0
 25 16  2  0     0  0
 26 24  1  0     0  0
 27 28  2  0     0  0
 28 17  1  0     0  0
 29 27  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 11  4  1  0     0  0
 25 20  1  0     0  0
 24 29  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.60205999132796

><pIC50 value against TTDS00249>
6.49485002168009

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -1.1639  -12.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1651  -13.7523    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4503  -14.1652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4521  -12.5122    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2633  -12.9213    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2641  -13.7482    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9794  -14.1591    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6944  -13.7444    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6896  -12.9144    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9737  -12.5072    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9694  -11.6822    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6816  -11.2659    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3973  -11.6801    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1091  -11.2645    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1051  -10.4386    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3835  -10.0301    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6746  -10.4481    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8785  -12.5126    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5929  -12.9253    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3074  -12.5130    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5927  -13.7503    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0250  -12.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8169  -10.0214    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3762   -9.2051    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.7400  -11.6885    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7412  -10.8635    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4562  -10.4520    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.4573   -9.6270    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1701  -10.8654    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0273  -10.4500    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3122  -10.8615    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0284   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 15 23  1  0     0  0
 10 11  1  0     0  0
 16 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 13 14  2  0     0  0
 26 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.35654732351381

><pIC50 value against TTDS00249>
7.44369749923271

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    0.7417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3583   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042    0.0833    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.8667    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14 12  2  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17  9  1  0     0  0
 18 16  1  0     0  0
 19 20  2  0     0  0
 20 12  1  0     0  0
 21 19  1  0     0  0
 22 17  1  0     0  0
 23 15  1  0     0  0
 24 22  1  0     0  0
  2  6  2  0     0  0
  8 11  2  0     0  0
 16 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.22184874961636

><pIC50 value against TTDS00249>
5.52287874528034

$$$$

  CDK    9/16/09,9:55

 39 43  0  0  0  0  0  0  0  0999 V2000
   -3.2535  -27.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876  -26.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778  -26.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606  -26.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647  -26.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362  -25.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889  -26.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658  -27.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392  -26.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884  -26.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747  -27.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747  -26.0346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580  -26.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584  -27.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690  -27.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798  -27.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820  -26.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705  -25.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821  -24.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960  -25.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113  -24.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103  -23.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932  -23.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781  -23.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290  -25.0565    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3254  -23.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397  -23.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549  -23.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688  -23.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832  -23.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802  -22.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577  -22.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482  -22.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971  -23.8117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3610  -25.7120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822  -24.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503  -24.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658  -27.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686  -25.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  2  5  1  1  0  0  0 
  4  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  5  9  3  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 12 10  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  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 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 30 34  1  0  0  0  0 
  7 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1 38  1  0  0  0  0 
 38  2  1  0  0  0  0 
 18 39  1  0  0  0  0 
 39 19  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.90308998699194

><pIC50 value against TTDS00249>
7.20065945054642

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -0.5958   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2500   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5500   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8500   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3375    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    0.6625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6917    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8083   -0.4792    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5583   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125    2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1583   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8083   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4542   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 23  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 14  2  0     0  0
 23 25  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26 29  1  0     0  0
 27 12  1  0     0  0
 28 19  1  0     0  0
 29 21  1  0     0  0
 30 28  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 33 26  1  0     0  0
 34 26  1  0     0  0
 35 27  1  0     0  0
 36 31  2  0     0  0
 37 31  1  0     0  0
 38 35  1  0     0  0
 39 36  1  0     0  0
 40 37  2  0     0  0
 41 40  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 41 39  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.78251605578609

><pIC50 value against TTDS00249>
6.55129368009492

$$$$

  CDK    9/16/09,9:58

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9629   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433   -3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717   -3.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409   -2.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9013   -3.6948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   -3.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693   -2.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   -2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -1.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2354   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9330   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8983    0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1609    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945    0.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5578    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540    1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9845    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6801    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439    2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9062    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135    2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -2.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2  3  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  6  5  2  0  0  0  0 
 16 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  2  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 11  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  3  4  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2 27  1  0  0  0  0 
 27  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.10237290870956

><pIC50 value against TTDS00249>
6.45967052520913

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.1226   -9.8197    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8418   -9.4063    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8386   -8.5753    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1206   -8.1665    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4096   -9.4068    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4109   -8.5778    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3768   -8.3195    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8656   -8.9902    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3794   -9.6616    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7731   -7.5961    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5978   -7.5776    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9943   -6.8541    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8190   -6.8356    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2191   -6.1103    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0402   -6.0900    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4724   -6.7931    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0773   -7.5183    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500   -7.5406    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2971   -6.7715    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1173   -7.3416    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8301   -6.9264    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5439   -7.3395    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2562   -6.9249    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2534   -6.0991    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5323   -5.6896    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8230   -6.1066    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9656   -5.6830    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6822   -6.0918    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5263   -4.8648    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6810   -6.9169    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3967   -7.3255    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1100   -6.9093    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1030   -6.0801    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3867   -5.6752    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8270   -7.3171    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
  4 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  1  1  0     0  0
 24 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 25 29  1  0     0  0
  2  3  1  0     0  0
 28 30  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  2  0     0  0
 34 28  1  0     0  0
 13 18  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.15490195998574

><pIC50 value against TTDS00249>
9

$$$$

  SciTegic12111209592D

 32 34  0  0  0  0            999 V2000
    3.7667   -0.4542    0.0000 C   0  0
    3.7667   -1.1667    0.0000 C   0  0
    2.5292   -0.4542    0.0000 C   0  0
    2.5292   -1.1667    0.0000 C   0  0
    3.1500   -0.0958    0.0000 C   0  0
    3.1500   -1.5292    0.0000 C   0  0
    4.3792   -1.5292    0.0000 C   0  0
    4.3792   -0.0958    0.0000 C   0  0
    1.9167   -0.0958    0.0000 C   0  0
    1.9167   -1.5292    0.0000 C   0  0
    3.1500    0.6083    0.0000 O   0  0
    3.1500   -2.2375    0.0000 O   0  0
    4.9917   -0.4542    0.0000 C   0  0
    4.9917   -1.1667    0.0000 C   0  0
    1.3042   -0.4542    0.0000 C   0  0
    1.3042   -1.1667    0.0000 C   0  0
    4.3792    0.6083    0.0000 N   0  0
    4.3792   -2.2375    0.0000 N   0  0
    1.9167    0.6083    0.0000 O   0  0
    1.9167   -2.2375    0.0000 O   0  0
    6.2292    0.9625    0.0000 N   0  0
    6.2292   -2.5917    0.0000 N   0  0
    8.0750   -2.2375    0.0000 O   0  0
    8.0750    0.6083    0.0000 O   0  0
    4.9917    0.9625    0.0000 C   0  0
    4.9917   -2.5917    0.0000 C   0  0
    5.6125   -2.2375    0.0000 C   0  0
    5.6125    0.6083    0.0000 C   0  0
    6.8417   -2.2375    0.0000 C   0  0
    6.8417    0.6083    0.0000 C   0  0
    7.4625   -2.5917    0.0000 C   0  0
    7.4625    0.9625    0.0000 C   0  0
  2  1  2  0
  3  5  1  0
  4  3  2  0
  5  1  1  0
  6  2  1  0
  7  2  1  0
  8  1  1  0
  9  3  1  0
 10  4  1  0
 11  5  2  0
 12  6  2  0
 13  8  2  0
 14 13  1  0
 15  9  2  0
 16 15  1  0
 17  8  1  0
 18  7  1  0
 19  9  1  0
 20 10  1  0
 21 28  1  0
 22 27  1  0
 23 31  1  0
 24 32  1  0
 25 17  1  0
 26 18  1  0
 27 26  1  0
 28 25  1  0
 29 22  1  0
 30 21  1  0
 31 29  1  0
 32 30  1  0
  4  6  1  0
 14  7  2  0
 16 10  2  0
M  END

><pIC50 value against TTDR00538>
5.26874171439487

><pIC50 value against TTDS00249>
5.69139290603168

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
    3.0706  -15.8982    0.0000 C   0  0
    3.7899  -15.4848    0.0000 N   0  0
    3.7868  -14.6537    0.0000 N   0  0
    3.0686  -14.2449    0.0000 C   0  0
    2.3576  -15.4853    0.0000 C   0  0
    2.3544  -14.6607    0.0000 C   0  0
    1.5692  -14.4090    0.0000 C   0  0
    1.0870  -15.0779    0.0000 C   0  0
    1.5743  -15.7431    0.0000 N   0  0
    1.3112  -13.6254    0.0000 C   0  0
    0.2620  -15.0812    0.0000 C   0  0
   -0.1532  -14.3684    0.0000 O   0  0
   -0.1476  -15.7973    0.0000 N   0  0
    3.0645  -13.4199    0.0000 N   0  0
   -0.9726  -15.8005    0.0000 C   0  0
    3.7770  -13.0038    0.0000 C   0  0
    4.4924  -13.4157    0.0000 C   0  0
    5.2043  -13.0003    0.0000 C   0  0
    5.2007  -12.1744    0.0000 C   0  0
    4.4792  -11.7657    0.0000 C   0  0
    3.7702  -12.1833    0.0000 C   0  0
    5.9206  -13.4098    0.0000 Cl  0  0
    5.9126  -11.7575    0.0000 O   0  0
    6.6296  -12.1655    0.0000 C   0  0
    7.3415  -11.7486    0.0000 C   0  0
    8.0575  -12.1582    0.0000 C   0  0
    8.7690  -11.7419    0.0000 C   0  0
    8.7643  -10.9160    0.0000 C   0  0
    8.0422  -10.5081    0.0000 C   0  0
    7.3337  -10.9268    0.0000 C   0  0
    9.4858  -12.1502    0.0000 F   0  0
   -1.3823  -16.5166    0.0000 C   0  0
   -2.2073  -16.5199    0.0000 N   0  0
   -2.6231  -15.8078    0.0000 C   0  0
   -3.4445  -15.8091    0.0000 C   0  0
   -3.8581  -16.5234    0.0000 N   0  0
   -3.4439  -17.2380    0.0000 C   0  0
   -2.6163  -17.2384    0.0000 C   0  0
   -4.6831  -16.5235    0.0000 C   0  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
 21 16  1  0
  7 10  1  0
 18 22  1  0
  5  6  2  0
 19 23  1  0
  8 11  1  0
 23 24  1  0
  1  2  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
  5  1  1  0
 26 27  1  0
 11 13  1  0
 27 28  2  0
  2  3  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 13 15  1  0
 15 32  1  0
  3  4  2  0
 32 33  1  0
 33 34  1  0
 14 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8  9  1  0
 36 39  1  0
M  END

><pIC50 value against TTDR00538>
6.59006687666871

><pIC50 value against TTDS00249>
6.07417242537526

$$$$

  SciTegic05161214222D

 26 29  0  0  0  0            999 V2000
    7.6736  -21.7583    0.0000 C   0  0
    7.6724  -22.5857    0.0000 C   0  0
    8.3872  -22.9985    0.0000 C   0  0
    9.1037  -22.5852    0.0000 C   0  0
    9.1008  -21.7547    0.0000 C   0  0
    8.3854  -21.3455    0.0000 C   0  0
    9.8152  -22.9992    0.0000 C   0  0
    9.7875  -23.8241    0.0000 N   0  0
   10.5632  -24.1048    0.0000 N   0  0
   11.0700  -23.4538    0.0000 C   0  0
   10.6073  -22.7707    0.0000 C   0  0
   11.8935  -23.4794    0.0000 C   0  0
   12.2816  -24.2087    0.0000 C   0  0
   13.1053  -24.2363    0.0000 C   0  0
   13.5420  -23.5353    0.0000 C   0  0
   13.1490  -22.8051    0.0000 C   0  0
   12.3265  -22.7811    0.0000 C   0  0
   10.7873  -24.8990    0.0000 C   0  0
   10.2806  -25.5500    0.0000 N   0  0
   10.7432  -26.2331    0.0000 C   0  0
   11.5358  -26.0043    0.0000 C   0  0
   11.5630  -25.1797    0.0000 S   0  0
   10.4624  -27.0089    0.0000 O   0  0
    6.9590  -21.3460    0.0000 O   0  0
    6.2446  -21.7586    0.0000 C   0  0
   14.3666  -23.5615    0.0000 Br  0  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 15 26  1  0
M  END

><pIC50 value against TTDR00538>
5.89962945488244

><pIC50 value against TTDS00249>
5.56066730616974

$$$$

          11280715172D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.3875   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -8.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4000   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8250   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -9.2750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 11  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  2  2  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  2  1  0     0  0
 16 11  2  0     0  0
 17 14  1  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20 14  1  0     0  0
 12 16  1  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.69897000433602

><pIC50 value against TTDS00249>
6.22184874961636

$$$$

          11280715482D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    1.9542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.8583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1667   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    0.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3833   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7 15  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11 18  2  0     0  0
 12 17  2  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 19  1  0     0  0
 19 13  1  0     0  0
 20 19  2  0     0  0
 21  6  1  0     0  0
 22  5  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 25  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  6  8  2  0     0  0
 10 14  2  0     0  0
 12 11  1  0     0  0
  7  4  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.13076828026902

><pIC50 value against TTDS00249>
5.01322826573375

$$$$

          11280715422D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -3.9208   -0.7625    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3792   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5000   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8000    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9250    0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    0.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3542    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5 10  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10 12  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  7  1  0     0  0
 14 13  3  0     0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
 17  1  1  0     0  0
 18  1  2  0     0  0
 19  1  2  0     0  0
 20  9  2  0     0  0
 21 11  1  0     0  0
 22 24  1  0     0  0
 23 22  1  0     0  0
 24 27  2  0     0  0
 25 17  2  0     0  0
 26 15  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 12  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
 32 30  1  0     0  0
 33 30  2  0     0  0
 34 31  1  0     0  0
 35 32  2  0     0  0
 36 33  1  0     0  0
 37 36  2  0     0  0
  5  2  1  0     0  0
 20  7  1  0     0  0
 22 15  2  0     0  0
 37 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.34678748622466

><pIC50 value against TTDS00249>
7.21467016498923

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    4.5569  -10.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557  -11.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705  -11.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687  -10.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841  -10.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849  -11.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002  -11.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152  -11.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104  -10.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945  -10.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409  -11.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268  -11.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -9.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -9.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145   -9.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8263   -9.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8223   -8.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007   -7.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918   -8.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -8.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6134   -6.9704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8358   -7.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -7.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692   -6.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6475   -6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8244   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120  -11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978  -11.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830  -11.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747  -11.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380  -11.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429  -12.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711  -13.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900  -12.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593  -13.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -6.9739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424  -10.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -9.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 29  1  0  0  0  0 
 10 13  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 13 14  1  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  8  9  1  0  0  0  0 
 34 37  1  0  0  0  0 
 16 17  2  0  0  0  0 
  4  1  1  0  0  0  0 
 18 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 39  1  0  0  0  0 
  9 10  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.36653154442041

><pIC50 value against TTDS00249>
6.52287874528034

$$$$

          11280715212D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    8.3750   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -6.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3667   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6750   -3.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9000   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4292   -3.4125    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.2542   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -3.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8917   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 13  2  0     0  0
  5  1  1  0     0  0
  6  9  1  0     0  0
  7  3  1  0     0  0
  8  7  3  0     0  0
  9 14  1  0     0  0
 10  6  3  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15 12  1  0     0  0
 16  5  1  0     0  0
 17 16  2  0     0  0
 18  9  2  0     0  0
 19 11  2  0     0  0
 20 17  1  0     0  0
 21 15  2  0     0  0
 22 20  1  0     0  0
 23 10  1  0     0  0
 24 23  1  0     0  0
 25 26  2  0     0  0
 26 16  1  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 11  4  1  0     0  0
 19 21  1  0     0  0
 20 27  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.02

><pIC50 value against TTDS00249>
6.52287874528034

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    8.7917   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4417   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -4.4375    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -4.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9750   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -6.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2000   -3.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6792   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8500   -3.9875    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6417   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 14  2  0     0  0
  5  6  3  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10  9  3  0     0  0
 11 15  1  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  3  1  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18 17  2  0     0  0
 19 11  2  0     0  0
 20  8  1  0     0  0
 21  5  1  0     0  0
 22 12  2  0     0  0
 23 18  1  0     0  0
 24 16  2  0     0  0
 25 23  1  0     0  0
 26  8  1  0     0  0
 27 26  1  0     0  0
 28 31  1  0     0  0
 29 30  2  0     0  0
 30 17  1  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
 33 29  1  0     0  0
 34 28  1  0     0  0
 12  4  1  0     0  0
 22 24  1  0     0  0
 23 33  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDS00249>
5.91364016932525

$$$$

  SciTegic04151115542D

 45 50  0  0  0  0            999 V2000
   -1.0014  -13.8875    0.0000 C   0  0
   -1.0026  -14.7148    0.0000 C   0  0
   -0.2878  -15.1277    0.0000 C   0  0
   -0.2896  -13.4747    0.0000 C   0  0
    0.4258  -13.8838    0.0000 C   0  0
    0.4266  -14.7107    0.0000 C   0  0
    1.1419  -15.1216    0.0000 N   0  0
    1.8569  -14.7069    0.0000 C   0  0
    1.8521  -13.8769    0.0000 N   0  0
    1.1362  -13.4697    0.0000 C   0  0
    1.1319  -12.6447    0.0000 N   0  0
    1.8441  -12.2284    0.0000 C   0  0
    2.5562  -12.6405    0.0000 C   0  0
    3.2680  -12.2249    0.0000 C   0  0
    3.2640  -11.3991    0.0000 C   0  0
    2.5424  -10.9905    0.0000 C   0  0
    1.8335  -11.4085    0.0000 C   0  0
    3.9844  -12.6340    0.0000 Cl  0  0
    3.9757  -10.9818    0.0000 O   0  0
    4.6929  -11.3896    0.0000 C   0  0
    5.4047  -10.9724    0.0000 C   0  0
    6.1199  -11.3827    0.0000 C   0  0
    6.8311  -10.9662    0.0000 C   0  0
    6.8261  -10.1403    0.0000 C   0  0
    6.1038   -9.7328    0.0000 C   0  0
    5.3956  -10.1517    0.0000 C   0  0
    7.5481  -11.3743    0.0000 F   0  0
   -1.7139  -13.4753    0.0000 C   0  0
   -1.7128  -12.6492    0.0000 C   0  0
   -2.4265  -12.2369    0.0000 C   0  0
   -3.1418  -12.6497    0.0000 C   0  0
   -3.1390  -13.4789    0.0000 C   0  0
   -2.4247  -13.8874    0.0000 C   0  0
   -3.8519  -13.8941    0.0000 C   0  0
   -4.5679  -13.4843    0.0000 C   0  0
   -5.2808  -13.8995    0.0000 C   0  0
   -5.9969  -13.4897    0.0000 O   0  0
   -5.2777  -14.7245    0.0000 N   0  0
   -5.9906  -15.1397    0.0000 C   0  0
   -6.7045  -14.7271    0.0000 C   0  0
   -7.4171  -15.1416    0.0000 C   0  0
   -7.4198  -15.9675    0.0000 C   0  0
   -6.6991  -16.3771    0.0000 C   0  0
   -5.9831  -15.9603    0.0000 C   0  0
   -5.2651  -16.3667    0.0000 N   0  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 12 13  2  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 28  1  0
  1 28  1  0
 15 16  1  0
 32 34  1  0
  7  8  2  0
 34 35  2  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  2  0
  5  4  2  0
 36 38  1  0
 14 18  1  0
 38 39  1  0
  8  9  1  0
 39 40  2  0
 15 19  1  0
 40 41  1  0
  4  1  1  0
 41 42  2  0
 19 20  1  0
 42 43  1  0
  9 10  2  0
 43 44  2  0
 44 39  1  0
 20 21  1  0
 44 45  1  0
M  END

><pIC50 value against TTDR00538>
7.30980391997149

><pIC50 value against TTDS00249>
7.85387196432176

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -1.0264   -8.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -9.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -7.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -8.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -8.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -9.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -7.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -7.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -9.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -8.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -7.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -6.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -6.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -6.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -5.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -5.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -5.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -5.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -4.2778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -4.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852   -4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924   -4.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726   -3.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -3.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -8.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -7.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -8.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883   -7.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920   -6.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -6.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -6.7841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0207   -7.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -8.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284   -6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -5.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  2  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 
 13 30  1  0  0  0  0 
  4  1  1  0  0  0  0 
 30 31  1  0  0  0  0 
 18 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 33 38  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 38  1  0  0  0  0 
 22 25  1  0  0  0  0 
 36 39  1  0  0  0  0 
 24 23  1  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.63827216398241

><pIC50 value against TTDS00249>
5.63827216398241

$$$$

  SciTegic12111210002D

 34 37  0  0  0  0            999 V2000
   -0.2652   -5.7161    0.0000 C   0  0
   -0.9797   -6.1286    0.0000 C   0  0
   -0.9797   -6.9536    0.0000 C   0  0
   -0.2652   -7.3661    0.0000 C   0  0
    0.4493   -6.9536    0.0000 C   0  0
    0.4493   -6.1286    0.0000 C   0  0
    1.1638   -7.3661    0.0000 C   0  0
    1.8783   -6.9535    0.0000 N   0  0
    1.8783   -6.1285    0.0000 C   0  0
    1.1638   -5.7160    0.0000 N   0  0
    1.1638   -8.1911    0.0000 N   0  0
    1.8783   -8.6035    0.0000 C   0  0
    1.8783   -9.4286    0.0000 C   0  0
    2.5928   -9.8410    0.0000 C   0  0
    3.3073   -9.4285    0.0000 C   0  0
    3.3073   -8.6035    0.0000 C   0  0
    2.5928   -8.1910    0.0000 C   0  0
    4.0217   -8.1910    0.0000 Cl  0  0
    4.0217   -9.8410    0.0000 F   0  0
   -1.6941   -7.3661    0.0000 N   0  0
   -1.6941   -8.1911    0.0000 C   0  0
   -2.4086   -8.6036    0.0000 C   0  0
   -0.9797   -8.6036    0.0000 O   0  0
   -3.1231   -8.1911    0.0000 C   0  0
   -3.8376   -8.6036    0.0000 C   0  0
   -4.5520   -8.1911    0.0000 N   0  0
   -5.2665   -8.6036    0.0000 C   0  0
   -4.5520   -7.3661    0.0000 C   0  0
   -1.6941   -5.7161    0.0000 O   0  0
   -2.4086   -6.1286    0.0000 C   0  0  2  0  0  0
   -3.1623   -5.7930    0.0000 C   0  0
   -3.7143   -6.4061    0.0000 O   0  0
   -3.3018   -7.1206    0.0000 C   0  0
   -2.4949   -6.9490    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  5  6  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  2 29  1  0
 30 29  1  1
 30 31  1  0
 30 34  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDR00538>
8.22184874961636

><pIC50 value against TTDS00249>
8.69897000433602

$$$$

          11280715422D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    0.1167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5208   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8000   -0.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0375   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4375   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0000   -0.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4375   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6333   -0.1667    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.0000   -1.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3125    0.5958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3875    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3583   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6333    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2625   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6333   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3625   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 17  1  0     0  0
 16 31  1  0     0  0
 17 19  2  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 25  1  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 14  2  0     0  0
 25 29  2  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 22  1  0     0  0
 32 12  1  0     0  0
 33 30  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 27  1  0     0  0
 37 27  1  0     0  0
 38 32  1  0     0  0
 39 33  2  0     0  0
 40 33  1  0     0  0
 41 38  1  0     0  0
 42 39  1  0     0  0
 43 40  2  0     0  0
 44 43  1  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 20 15  2  0     0  0
 44 42  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.52287874528034

><pIC50 value against TTDS00249>
7.55284196865778

$$$$

  CDK    9/16/09,9:49

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.6456   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0658   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0671   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3502   -2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6389   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0215   -2.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   -3.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723   -3.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151   -2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660   -1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1035   -0.4292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7828   -0.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4975   -1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4919   -1.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057   -2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9224   -1.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9208   -1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2064   -0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350   -0.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2039    0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9178    0.4888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9152    1.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6291    1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.92081875395237

><pIC50 value against TTDS00249>
7.07572071393812

$$$$

          11280715482D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.4250   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.2500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3625   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.3083    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1375   -3.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2750   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6208   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8 16  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11 19  2  0     0  0
 12 18  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22  4  1  0     0  0
 23 20  2  0     0  0
 24 13  1  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
 27 25  2  0     0  0
 28 25  1  0     0  0
 29 22  1  0     0  0
 30 26  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  2  6  2  0     0  0
 10 15  2  0     0  0
 12 11  1  0     0  0
  8  7  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.92081875395237

><pIC50 value against TTDS00249>
6.74472749489669

$$$$

          11280715352D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
   -3.0458   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9750   -3.2250    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.2750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.0708    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8458   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -0.9625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2917   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3542   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2333   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5625   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -0.3125    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1417   -0.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8167    0.3708    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8458   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7708   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  3  2  1  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 14  1  0     0  0
  8 12  1  0     0  0
  9  6  1  0     0  0
 10  3  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14 21  2  0     0  0
 15 27  2  0     0  0
 16 30  1  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21 32  1  0     0  0
 22  6  1  0     0  0
 23 12  2  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
 26  7  1  0     0  0
 27 23  1  0     0  0
 28 13  1  0     0  0
 29 31  1  0     0  0
 30 22  1  0     0  0
 31 38  2  0     0  0
 32 34  1  0     0  0
 33  4  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 28  2  0     0  0
 37 35  2  0     0  0
 38 36  1  0     0  0
 39 40  2  0     0  0
 40 41  1  0     0  0
 41 32  2  0     0  0
  9 11  1  0     0  0
  2 15  1  0     0  0
 10 18  1  0     0  0
 31 37  1  0     0  0
 39 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.49485002168009

><pIC50 value against TTDS00249>
6.49485002168009

$$$$

          11280715542D 1   1.00000     0.00000     0

 46 51  0     0  0            999 V2000
    1.0545  -10.7936    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9041  -11.4858    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9031  -12.3131    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6174  -12.7259    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6157  -11.0731    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3305  -11.4825    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3311  -12.3090    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0460  -12.7199    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7608  -12.3055    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7562  -11.4759    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0407  -11.0686    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0365  -10.2437    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7489   -9.8275    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4626  -10.2364    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1745   -9.8210    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1707   -8.9950    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4491   -8.5864    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7403   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8826   -8.5780    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5997   -8.9859    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3115   -8.5689    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0263   -8.9794    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7376   -8.5630    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7328   -7.7372    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0106   -7.3294    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3023   -7.7481    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1895  -11.0736    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1026  -10.2533    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2956  -10.0821    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8833  -10.7968    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4357  -11.4095    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8908  -10.2302    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.1480  -10.0217    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5230   -9.2953    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3485   -9.2603    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3860  -10.0828    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3138   -8.4311    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1758   -9.2209    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5527   -8.4844    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3793   -8.4446    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8280   -9.1418    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4442   -9.8806    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6188   -9.9168    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5937  -10.7160    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2153  -11.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6089  -11.4879    0.0000 N   0  0  0  0  0  0           0  0  0
 11  6  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  3  4  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
  2 27  1  0     0  0
 27 28  2  0     0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
 30  1  1  0     0  0
  7  8  2  0     0  0
 15 32  1  0     0  0
 15 16  2  0     0  0
  2  3  1  0     0  0
 33 34  1  0     0  0
 16 17  1  0     0  0
 34 35  1  0     0  0
  8  9  1  0     0  0
 35 36  2  0     0  0
 17 18  2  0     0  0
 35 37  2  0     0  0
 18 13  1  0     0  0
 35 38  1  0     0  0
  6  5  1  0     0  0
 38 39  2  0     0  0
 16 19  1  0     0  0
 39 40  1  0     0  0
  9 10  2  0     0  0
 40 41  2  0     0  0
 19 20  1  0     0  0
 41 42  1  0     0  0
  5  2  2  0     0  0
 42 43  2  0     0  0
 43 38  1  0     0  0
 20 21  1  0     0  0
 33 44  1  0     0  0
 10 11  1  0     0  0
 44 45  1  0     0  0
 21 22  2  0     0  0
 45 46  1  0     0  0
 46  1  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
7.42021640338319

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   11.2583   -7.4208    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9753   -7.0072    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9724   -6.1760    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2565   -5.7666    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5429   -7.0076    0.0000 N   0  0  3  0  0  0           0  0  0
   10.5441   -6.1827    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7599   -5.9266    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2740   -6.5933    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7579   -7.2613    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2527   -4.9410    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9658   -4.5248    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6805   -4.9393    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6678   -3.2880    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9582   -3.7057    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3898   -3.6973    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3926   -4.5196    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1755   -4.7711    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6567   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1710   -3.4406    0.0000 N   0  0  3  0  0  0           0  0  0
   14.4235   -2.6545    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2305   -2.4801    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7799   -3.0936    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5862   -2.9196    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8393   -2.1328    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2800   -1.5198    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4757   -1.6969    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5060   -5.1410    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6987   -4.9681    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4474   -4.1827    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6440   -4.0086    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0872   -4.6187    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3396   -5.4058    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1487   -5.5828    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2806   -4.4428    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5297   -0.7328    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
  7 27  1  0     0  0
  5  1  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 15 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 31 34  1  0     0  0
  3  4  2  0     0  0
 25 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.72124639904717

><pIC50 value against TTDS00249>
7.88605664769316

$$$$

          11280715222D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    1.9167    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    1.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -2.1917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6500    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7 11  1  0     0  0
  8  3  1  0     0  0
  9  5  3  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12  2  1  0     0  0
 13 16  2  0     0  0
 14  4  2  0     0  0
 15 12  1  0     0  0
 16 18  1  0     0  0
 17 20  2  0     0  0
 18 15  1  0     0  0
 19  4  1  0     0  0
 20 23  1  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23 18  2  0     0  0
 24 13  1  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 24  2  0     0  0
 28 25  2  0     0  0
  6  2  1  0     0  0
 17 13  1  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.76955107862173

><pIC50 value against TTDS00249>
5.33724216831843

$$$$

  CDK    9/16/09,9:58

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0626   -9.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -9.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -9.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -9.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -9.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -9.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -9.4253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -9.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147  -10.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -8.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233  -10.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471  -11.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757  -11.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159  -10.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448  -10.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744  -11.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052  -11.7947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070  -11.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733  -10.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420  -10.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -9.3150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -8.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -9.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -8.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -7.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -8.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986   -7.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -6.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -6.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843   -6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482   -5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104   -5.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940  -10.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -8.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0 
  7 10  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 11 12  2  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 25  2  0  0  0  0 
 13 16  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 15 14  2  0  0  0  0 
 25 28  1  0  0  0  0 
 14 11  1  0  0  0  0 
 28 29  1  0  0  0  0 
  3  4  1  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  9  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 17 18  2  0  0  0  0 
 11 36  1  0  0  0  0 
 36  1  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4 37  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.08092190762393

><pIC50 value against TTDS00249>
5.75006824336581

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -1.4389  -13.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4401  -14.2523    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7253  -14.6652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7271  -13.0122    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0117  -13.4213    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0109  -14.2482    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7044  -14.6591    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4194  -14.2444    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4146  -13.4144    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6987  -13.0072    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6944  -12.1822    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4066  -11.7659    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1223  -12.1801    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8341  -11.7645    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8301  -10.9386    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1085  -10.5301    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3996  -10.9481    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1535  -13.0126    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8679  -13.4253    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5824  -13.0130    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8677  -14.2503    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3000  -12.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1012   -9.7051    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5419  -10.5214    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.0150  -12.1885    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0162  -11.3635    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.7312  -10.9520    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.7323  -10.1270    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4451  -11.3654    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3023  -10.9500    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5872  -11.3615    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3034  -10.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 13 14  2  0     0  0
 26 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.3767507096021

><pIC50 value against TTDS00249>
8.55284196865778

$$$$

  SciTegic03161210572D

 37 41  0  0  0  0            999 V2000
   18.1838  -16.8881    0.0000 C   0  0
   18.5936  -17.6068    0.0000 C   0  0
   19.4191  -17.6103    0.0000 C   0  0
   19.8357  -16.8957    0.0000 C   0  0
   19.4209  -16.1762    0.0000 C   0  0
   18.5967  -16.1763    0.0000 C   0  0
   19.8285  -18.3265    0.0000 Cl  0  0
   20.6607  -16.8977    0.0000 O   0  0
   21.0750  -16.1843    0.0000 C   0  0
   21.9000  -16.1863    0.0000 C   0  0
   17.3588  -16.8850    0.0000 N   0  0
   16.9436  -17.5979    0.0000 C   0  0
   16.1196  -17.5901    0.0000 C   0  0
   15.7045  -18.3021    0.0000 C   0  0
   16.1144  -19.0191    0.0000 N   0  0
   16.9436  -19.0196    0.0000 C   0  0
   17.3550  -18.3069    0.0000 N   0  0
   22.3074  -16.9015    0.0000 C   0  0
   23.1316  -16.9038    0.0000 C   0  0
   23.5467  -16.1898    0.0000 C   0  0
   23.1315  -15.4720    0.0000 C   0  0
   22.3086  -15.4732    0.0000 C   0  0
   14.8795  -18.2986    0.0000 C   0  0
   23.5421  -17.6195    0.0000 F   0  0
   15.7120  -16.8728    0.0000 C   0  0
   14.8870  -16.8671    0.0000 C   0  0
   14.4794  -16.1499    0.0000 C   0  0
   14.8979  -15.4423    0.0000 C   0  0
   14.4910  -14.7255    0.0000 C   0  0
   13.6651  -14.7194    0.0000 C   0  0
   13.2479  -15.4361    0.0000 C   0  0
   13.6572  -16.1499    0.0000 C   0  0
   13.2566  -14.0027    0.0000 C   0  0
   12.4316  -13.9981    0.0000 N   0  0
   12.0151  -14.7103    0.0000 C   0  0
   11.3020  -15.1194    0.0000 C   0  0
   12.0142  -15.5358    0.0000 C   0  0
 10 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 19 24  1  0
 11 12  1  0
 13 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 30 33  1  0
  4  8  1  0
 33 34  1  0
 16 17  2  0
 34 35  1  0
 36 35  1  0
 37 36  1  0
 35 37  1  0
 17 12  1  0
M  END

><pIC50 value against TTDR00538>
7.0087739243075

><pIC50 value against TTDS00249>
7.06550154875643

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    0.7250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4875   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8000   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3750   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500    0.8208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6625   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9500   -3.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2375   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  3  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17 18  2  0     0  0
 18 20  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21  5  2  0     0  0
 22 25  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 27  1  0     0  0
 26 17  1  0     0  0
 27 20  2  0     0  0
 28 22  1  0     0  0
 29 32  1  0     0  0
 30 24  1  0     0  0
 31 12  1  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
  4  3  1  0     0  0
 11  9  2  0     0  0
 19 13  1  0     0  0
 22 17  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.92081875395237

><pIC50 value against TTDS00249>
6.69897000433602

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    0.8667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -5.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -1.0292    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.7125   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4208   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 23  1  0     0  0
 21 27  1  0     0  0
 22 28  1  0     0  0
 23 14  2  0     0  0
 24 20  2  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 12  7  1  0     0  0
  4 13  1  0     0  0
 24 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.96

><pIC50 value against TTDS00249>
5.95860731484178

$$$$

          11280715222D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    0.8917    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -2.9625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5333   -1.6542    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5333   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    0.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6833   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6750    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5 16  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  3  1  0     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  8  3  0     0  0
 15 18  1  0     0  0
 16 12  1  0     0  0
 17 12  2  0     0  0
 18  5  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23 10  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 24  2  0     0  0
 27 23  2  0     0  0
  5  9  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.45593195564972

><pIC50 value against TTDS00249>
6.46

$$$$

  SciTegic01161211253D

 32 34  0  0  0  0            999 V2000
   12.7986   -0.2208    0.0000 C   0  0
   12.7974   -1.0482    0.0000 C   0  0
   13.5122   -1.4610    0.0000 C   0  0
   13.5104    0.1920    0.0000 C   0  0
   14.2258   -0.2172    0.0000 C   0  0
   14.2266   -1.0440    0.0000 C   0  0
   14.9419   -1.4550    0.0000 N   0  0
   15.6569   -1.0402    0.0000 C   0  0
   15.6521   -0.2102    0.0000 N   0  0
   14.9362    0.1970    0.0000 C   0  0
   12.0840    0.1915    0.0000 O   0  0
   14.9319    1.0220    0.0000 N   0  0
   12.0826   -1.4601    0.0000 O   0  0
   11.3685   -1.0470    0.0000 C   0  0
   15.6441    1.4383    0.0000 C   0  0
   16.3562    1.0261    0.0000 C   0  0
   17.0680    1.4417    0.0000 C   0  0
   17.0640    2.2676    0.0000 C   0  0
   16.3424    2.6761    0.0000 C   0  0
   15.6335    2.2582    0.0000 C   0  0
   10.6537   -1.4590    0.0000 C   0  0
    9.9395   -1.0459    0.0000 C   0  0
    9.2247   -1.4578    0.0000 C   0  0
    8.5106   -1.0448    0.0000 C   0  0
    7.7958   -1.4567    0.0000 C   0  0
   12.0838    1.0165    0.0000 C   0  0
    7.0816   -1.0436    0.0000 C   0  0
    6.3668   -1.4556    0.0000 N   0  0
    7.0823   -0.2186    0.0000 O   0  0
    5.6527   -1.0425    0.0000 O   0  0
   17.7844    1.0327    0.0000 C   0  0
   18.4958    0.6208    0.0000 C   0  0
  1  2  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 14 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  1  0
 10 12  1  0
 11 26  1  0
  5  6  1  0
 25 27  1  0
  2 13  1  0
 27 28  1  0
  3  6  2  0
 27 29  2  0
 13 14  1  0
 28 30  1  0
  6  7  1  0
 17 31  1  0
 12 15  1  0
 31 32  3  0
M  END

><pIC50 value against TTDR00538>
8.08618614761628

><pIC50 value against TTDS00249>
7.28735029837279

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -0.5000   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6208   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5833   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7417   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -0.9542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6708   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.6542    0.0000 Br  0  0  0  0  0  0           0  0  0
   -5.7083   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1875   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  7  1  0     0  0
  5  4  3  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 25  1  0     0  0
 19 18  2  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22 13  2  0     0  0
 23  5  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 27  2  0     0  0
 27 14  1  0     0  0
 28 26  1  0     0  0
 29 21  1  0     0  0
 10  8  1  0     0  0
 22 17  1  0     0  0
 28 20  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.14874165128093

><pIC50 value against TTDS00249>
7.07058107428571

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.7667   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -5.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -4.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8 15  2  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11 20  2  0     0  0
 12 19  2  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17 16  1  0     0  0
 18  5  1  0     0  0
 19 23  1  0     0  0
 20 21  1  0     0  0
 21 13  1  0     0  0
 22 17  2  0     0  0
 23 21  2  0     0  0
 24 17  1  0     0  0
 25  6  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
 30 27  2  0     0  0
 31 28  1  0     0  0
 32 31  2  0     0  0
  4  7  2  0     0  0
 10 14  2  0     0  0
 12 11  1  0     0  0
  8  5  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.95860731484178

><pIC50 value against TTDS00249>
5.61978875828839

$$$$

  SciTegic02291217272D

 44 48  0  0  0  0            999 V2000
    9.4152  -17.2791    0.0000 N   0  0
    9.4141  -18.1065    0.0000 C   0  0
   10.1289  -18.5194    0.0000 N   0  0
   10.8453  -18.1060    0.0000 C   0  0
   10.8425  -17.2755    0.0000 C   0  0
   10.1271  -16.8664    0.0000 C   0  0
   10.1246  -16.0414    0.0000 N   0  0
   11.5605  -18.5174    0.0000 O   0  0
   12.2743  -18.1038    0.0000 C   0  0
   12.9860  -18.5156    0.0000 C   0  0
   13.6994  -18.1027    0.0000 C   0  0
   13.6985  -17.2768    0.0000 C   0  0
   12.9784  -16.8656    0.0000 C   0  0
   12.2680  -17.2809    0.0000 C   0  0
    9.4089  -15.6310    0.0000 C   0  0
    9.4098  -14.8067    0.0000 C   0  0
    8.6950  -14.3965    0.0000 C   0  0
    7.9807  -14.8111    0.0000 C   0  0
    7.9859  -15.6404    0.0000 C   0  0
    8.7013  -16.0470    0.0000 C   0  0
    7.2741  -16.0575    0.0000 Cl  0  0
    7.2645  -14.4017    0.0000 O   0  0
    7.2609  -13.5767    0.0000 C   0  0
    7.9736  -13.1612    0.0000 C   0  0
    8.6913  -13.5730    0.0000 C   0  0
    9.4035  -13.1581    0.0000 C   0  0
    9.4003  -12.3322    0.0000 C   0  0
    8.6791  -11.9230    0.0000 C   0  0
    7.9698  -12.3403    0.0000 C   0  0
   10.1195  -13.5679    0.0000 F   0  0
   12.9742  -16.0406    0.0000 N   0  0
   13.6865  -15.6244    0.0000 C   0  0
   14.4031  -16.0333    0.0000 C   0  0
   13.6823  -14.7995    0.0000 O   0  0
   15.1155  -15.6172    0.0000 O   0  0
   15.8320  -16.0260    0.0000 C   0  0
   15.8348  -16.8511    0.0000 C   0  0
   16.5505  -17.2599    0.0000 C   0  0
   17.2638  -16.8437    0.0000 C   0  0
   17.2569  -16.0144    0.0000 C   0  0
   16.5407  -15.6094    0.0000 C   0  0
   17.9809  -17.2516    0.0000 F   0  0
   17.9678  -15.5958    0.0000 F   0  0
   16.5543  -18.0848    0.0000 F   0  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 32 34  2  0
  4  8  1  0
 33 35  1  0
 16 17  1  0
 35 36  1  0
 36 37  2  0
 17 18  2  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
 18 19  1  0
 39 40  1  0
  4  5  1  0
 40 41  2  0
 41 36  1  0
 19 20  2  0
 39 42  1  0
 20 15  1  0
 40 43  1  0
  9 10  2  0
 38 44  1  0
M  END

><pIC50 value against TTDR00538>
6.14206473528057

><pIC50 value against TTDS00249>
5.66999229912724

$$$$

  SciTegic06011109532D

 37 40  0  0  0  0            999 V2000
    2.2385   -1.1464    0.0000 C   0  0
    2.2393   -1.9744    0.0000 C   0  0
    2.9562   -2.3839    0.0000 N   0  0
    3.6729   -1.9706    0.0000 C   0  0
    3.6681   -1.1395    0.0000 N   0  0
    2.9505   -0.7296    0.0000 C   0  0
    2.9463    0.0967    0.0000 N   0  0
    3.6601    0.5114    0.0000 C   0  0
    4.3737    0.1007    0.0000 C   0  0
    5.0872    0.5148    0.0000 C   0  0
    5.0832    1.3419    0.0000 C   0  0
    4.3600    1.7532    0.0000 C   0  0
    3.6496    1.3325    0.0000 C   0  0
    5.8052    0.1073    0.0000 Cl  0  0
    5.7965    1.7619    0.0000 O   0  0
    6.5153    1.3514    0.0000 C   0  0
    7.2244    1.7712    0.0000 C   0  0
    7.9413    1.3582    0.0000 C   0  0
    8.6541    1.7774    0.0000 C   0  0
    8.6490    2.6044    0.0000 C   0  0
    7.9253    3.0105    0.0000 C   0  0
    7.2153    2.5932    0.0000 C   0  0
    9.3726    1.3665    0.0000 F   0  0
    1.5286   -2.3874    0.0000 C   0  0
    1.5252   -0.7378    0.0000 C   0  0
    0.8096   -0.3239    0.0000 C   0  0
    0.0981    0.0878    0.0000 C   0  0
   -0.6142   -0.3227    0.0000 N   0  0
   -1.3258    0.0890    0.0000 O   0  0
   -2.0381   -0.3215    0.0000 C   0  0
   -2.7496    0.0901    0.0000 C   0  0
   -3.4618   -0.3204    0.0000 N   0  0
   -4.1745    0.0899    0.0000 C   0  0
   -4.8847   -0.3171    0.0000 C   0  0
   -4.8896   -1.1395    0.0000 O   0  0
   -4.1782   -1.5533    0.0000 C   0  0
   -3.4618   -1.1447    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  3  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 10 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  0
 11 15  1  0
 31 32  1  0
 32 33  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDR00538>
7.42021640338319

><pIC50 value against TTDS00249>
7.15490195998574

$$$$

  CDK    6/4/10,11:42

 27 29  0  0  0  0  0  0  0  0999 V2000
   12.8944  -10.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8932  -10.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6081  -11.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3245  -10.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3216  -10.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6063   -9.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038   -8.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346   -9.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7506  -10.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4635   -9.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7537  -10.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4697  -11.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4712  -12.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1863  -12.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9002  -12.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8945  -11.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1787  -10.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1795  -10.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4604   -8.9133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8924   -9.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044  -10.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3168   -9.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3142   -8.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5931   -8.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8837   -8.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6168  -12.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1798   -9.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.46092390120722

><pIC50 value against TTDS00249>
5.14691047014813

$$$$

          11280715352D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -3.0458   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9750   -3.2250    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.2750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -0.9625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2917   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2333   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3542   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4375    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3958   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5625   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.3083    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.7708   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  2  1  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13 14  2  0     0  0
 14 19  1  0     0  0
 15 26  2  0     0  0
 16 29  1  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
 19 12  1  0     0  0
 20 27  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23 20  1  0     0  0
 24  6  1  0     0  0
 25 11  2  0     0  0
 26 25  1  0     0  0
 27 30  1  0     0  0
 28 13  1  0     0  0
 29 24  1  0     0  0
 30 19  2  0     0  0
 31 23  1  0     0  0
 32  4  1  0     0  0
 33 31  1  0     0  0
 34 33  2  0     0  0
 35 33  1  0     0  0
 36 35  2  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
  8 10  1  0     0  0
  2 15  1  0     0  0
  9 18  1  0     0  0
 20 13  1  0     0  0
 37 38  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDS00249>
7.95860731484177

$$$$

          11280715522D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    9.5694    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5682    0.3852    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2831   -0.0277    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2813    1.6253    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9966    1.2162    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9954    0.3831    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7123   -0.0322    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4350    0.3810    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4362    1.2141    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7147    1.6340    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7148    2.4590    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4293    2.8714    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1401    2.4577    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8541    2.8694    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8546    3.6953    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1351    4.1090    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4241    3.6935    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5684    2.4566    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.8548    1.6249    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1405    1.2122    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4259    1.6245    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1407    0.3872    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4257    2.4495    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7115    1.2119    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7111    2.8619    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7117    0.3869    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9973   -0.0258    0.0000 Cl  0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  1  2  1  0     0  0
 14 15  2  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
  4  1  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  2  0     0  0
 14 18  1  0     0  0
  6  7  2  0     0  0
  1 19  1  0     0  0
  7  8  1  0     0  0
 19 20  1  0     0  0
  8  9  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 20 22  2  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 21 24  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  2  3  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.17392519729917

><pIC50 value against TTDS00249>
5.26760624017703

$$$$

  SciTegic05231210502D

 43 47  0  0  0  0            999 V2000
    6.7995   -3.6820    0.0000 C   0  0
    7.2120   -2.9676    0.0000 C   0  0
    6.7995   -2.2531    0.0000 C   0  0
    7.2120   -1.5386    0.0000 N   0  0
    8.0370   -1.5386    0.0000 C   0  0
    8.4495   -2.2531    0.0000 C   0  0
    9.2745   -2.2531    0.0000 S   0  0
    9.2745   -1.4281    0.0000 C   0  0
   10.0995   -2.2531    0.0000 O   0  0
    9.2745   -3.0781    0.0000 O   0  0
    6.7995   -0.8242    0.0000 C   0  0
    5.9745   -0.8242    0.0000 C   0  0
    5.4896   -1.4916    0.0000 C   0  0
    4.7049   -1.2367    0.0000 C   0  0
    4.7049   -0.4117    0.0000 C   0  0
    5.4896   -0.1567    0.0000 O   0  0
    4.0375    0.0733    0.0000 C   0  0
    3.2838   -0.2623    0.0000 C   0  0
    2.6164    0.2226    0.0000 C   0  0
    2.7026    1.0431    0.0000 C   0  0
    2.0352    1.5280    0.0000 N   0  0
    2.1214    2.3485    0.0000 C   0  0
    2.8751    2.6841    0.0000 N   0  0
    3.5425    2.1991    0.0000 C   0  0
    4.2962    2.5347    0.0000 N   0  0
    4.9637    2.0498    0.0000 C   0  0
    4.8774    1.2293    0.0000 C   0  0
    5.5449    0.7444    0.0000 C   0  0
    6.2985    1.0799    0.0000 C   0  0
    6.9660    0.5950    0.0000 O   0  0
    7.7196    0.9306    0.0000 C   0  0
    8.3871    0.4456    0.0000 C   0  0
    8.3009   -0.3748    0.0000 C   0  0
    8.9683   -0.8598    0.0000 C   0  0
    9.7220   -0.5242    0.0000 C   0  0
    9.8082    0.2963    0.0000 C   0  0
   10.5619    0.6318    0.0000 F   0  0
    9.1408    0.7812    0.0000 C   0  0
    6.3848    1.9004    0.0000 C   0  0
    7.1384    2.2360    0.0000 Cl  0  0
    5.7173    2.3853    0.0000 C   0  0
    3.4563    1.3787    0.0000 C   0  0
    4.1237    0.8937    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 12 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 32 38  1  0
 29 39  1  0
 39 40  1  0
 39 41  2  0
 26 41  1  0
 24 42  1  0
 20 42  1  0
 42 43  2  0
 17 43  1  0
M  END

><pIC50 value against TTDR00538>
7.07058107428571

><pIC50 value against TTDS00249>
7.69897000433602

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    1.0667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0667   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5250   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875   -3.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5542   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5917   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1333   -2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -2.7750    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.6208   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17  6  2  0     0  0
 18 28  1  0     0  0
 19  9  2  0     0  0
 20 16  1  0     0  0
 21 14  2  0     0  0
 22 20  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 26  2  0     0  0
 26 15  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 11  9  1  0     0  0
 21 19  1  0     0  0
 29 20  2  0     0  0
 27 18  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.6675615400844

><pIC50 value against TTDS00249>
5.37861597151835

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
   -0.1889   -0.0916    0.0000 C   0  0
   -0.1901   -0.9190    0.0000 C   0  0
    0.5247   -1.3319    0.0000 C   0  0
    0.5229    0.3211    0.0000 C   0  0
    1.2383   -0.0880    0.0000 C   0  0
    1.2391   -0.9148    0.0000 C   0  0
    1.9544   -1.3258    0.0000 N   0  0
    2.6694   -0.9110    0.0000 C   0  0
    2.6646   -0.0811    0.0000 N   0  0
    1.9487    0.3262    0.0000 C   0  0
    1.9444    1.1511    0.0000 N   0  0
    2.6566    1.5674    0.0000 C   0  0
   -0.9035    0.3207    0.0000 N   0  0
   -1.6179   -0.0914    0.0000 C   0  0
   -2.4002    0.1705    0.0000 C   0  0  2  0  0  0
   -1.6177   -0.9170    0.0000 O   0  0
   -2.6498    0.9606    0.0000 C   0  0
   -3.4747    0.9679    0.0000 C   0  0
   -3.7366    0.1855    0.0000 C   0  0
   -3.0734   -0.3052    0.0000 N   0  0
   -3.0825   -1.1301    0.0000 C   0  0
   -3.8014   -1.5348    0.0000 C   0  0
   -2.3726   -1.5504    0.0000 O   0  0
   -4.5113   -1.1145    0.0000 C   0  0
   -0.9049   -1.3309    0.0000 O   0  0
   -0.9055   -2.1559    0.0000 C   0  0
    3.3687    1.1553    0.0000 C   0  0
    4.0805    1.5709    0.0000 C   0  0
    4.0765    2.3968    0.0000 C   0  0
    3.3549    2.8053    0.0000 C   0  0
    2.6460    2.3873    0.0000 C   0  0
   -1.6203   -2.5679    0.0000 C   0  0
   -1.6210   -3.3929    0.0000 O   0  0
   -2.3358   -3.8048    0.0000 C   0  0
    4.7969    1.1619    0.0000 Cl  0  0
    3.3702    0.3303    0.0000 F   0  0
  5  4  2  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
M  END

><pIC50 value against TTDR00538>
7.88605664769316

><pIC50 value against TTDS00249>
7.3767507096021

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDR00538>
6.16115090926275

><pIC50 value against TTDS00249>
5.45099673797421

$$$$

          11280715512D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -4.5223  -19.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5234  -20.5732    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8086  -20.9860    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0922  -20.5727    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0950  -19.7422    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8104  -19.3330    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3770  -20.9841    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2382  -20.9851    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6632  -20.5704    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9481  -20.9818    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9515  -21.8053    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2372  -22.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4776  -21.8029    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4736  -20.9736    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2412  -20.5660    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6666  -22.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1933  -22.2133    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1957  -23.0383    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4808  -23.4508    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4829  -24.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1991  -24.6862    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9092  -23.4444    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9141  -24.2649    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6211  -23.0275    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3333  -22.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0458  -22.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3575  -21.9103    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9441  -21.1992    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250  -21.3771    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8016  -22.5226    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2768  -20.4443    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0970  -20.3550    0.0000 O   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 11 16  1  0     0  0
  2  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  4  7  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 26  1  0     0  0
 26 30  2  0     0  0
 30 27  1  0     0  0
 14 15  2  0     0  0
 28 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.11918640771921

><pIC50 value against TTDS00249>
6.79588001734407

$$$$

          11280715282D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    2.4792   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4750    0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.0583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8875    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  7  2  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11  5  2  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 17  1  0     0  0
  5  6  1  0     0  0
 15 11  1  0     0  0
 13 19  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.72353819582676

><pIC50 value against TTDS00249>
5.48280410205003

$$$$

  CDK    9/16/09,9:56

 33 37  0  0  0  0  0  0  0  0999 V2000
    7.2892   -1.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -1.7407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5578   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829   -1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2035   -1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286   -1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135   -0.4005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2982   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2957   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0063   -1.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7200   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7185   -0.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0007    0.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7035    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4249    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1273    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1048    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3741    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3482    3.0926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.8070    2.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5241    1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5315    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8214    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8284   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5472   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2603   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2498    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9800   -0.5347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  6  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.15490195998574

><pIC50 value against TTDS00249>
7.88605664769316

$$$$

  SciTegic03161210572D

 37 41  0  0  0  0            999 V2000
   15.1296  -24.7756    0.0000 C   0  0
   15.5394  -25.4943    0.0000 C   0  0
   16.3649  -25.4978    0.0000 C   0  0
   16.7816  -24.7832    0.0000 C   0  0
   16.3667  -24.0637    0.0000 C   0  0
   15.5426  -24.0638    0.0000 C   0  0
   16.7744  -26.2140    0.0000 Cl  0  0
   17.6065  -24.7852    0.0000 O   0  0
   18.0208  -24.0718    0.0000 C   0  0
   18.8458  -24.0738    0.0000 C   0  0
   14.3046  -24.7725    0.0000 N   0  0
   13.8894  -25.4854    0.0000 C   0  0
   13.0654  -25.4776    0.0000 C   0  0
   12.6503  -26.1896    0.0000 C   0  0
   13.0602  -26.9066    0.0000 N   0  0
   13.8895  -26.9071    0.0000 C   0  0
   14.3008  -26.1944    0.0000 N   0  0
   19.2532  -24.7890    0.0000 C   0  0
   20.0775  -24.7913    0.0000 C   0  0
   20.4925  -24.0773    0.0000 C   0  0
   20.0774  -23.3595    0.0000 C   0  0
   19.2545  -23.3607    0.0000 C   0  0
   11.8253  -26.1861    0.0000 C   0  0
   12.6578  -24.7603    0.0000 C   0  0
   12.2481  -24.0436    0.0000 C   0  0
   20.4879  -25.5070    0.0000 F   0  0
   11.8388  -23.3273    0.0000 C   0  0
   12.1143  -22.5461    0.0000 C   0  0
   11.4607  -22.0427    0.0000 C   0  0
   10.7799  -22.5087    0.0000 C   0  0
   11.0129  -23.3001    0.0000 S   0  0
   10.0027  -22.2319    0.0000 C   0  0
    9.3742  -22.7668    0.0000 N   0  0
    8.5844  -22.5261    0.0000 C   0  0
    8.1081  -23.1998    0.0000 C   0  0
    8.6016  -23.8610    0.0000 C   0  0
    9.3828  -23.5958    0.0000 C   0  0
 10 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 10  1  0
  1 11  1  0
 14 23  1  0
  5  6  2  0
 13 24  1  0
 11 12  1  0
 24 25  3  0
  6  1  1  0
 19 26  1  0
 12 13  2  0
 25 27  1  0
 27 28  2  0
  1  2  2  0
 13 14  1  0
  3  7  1  0
 14 15  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
  3  4  2  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
 33 34  1  0
  4  8  1  0
 16 17  2  0
 17 12  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
M  END

><pIC50 value against TTDR00538>
7.52287874528034

><pIC50 value against TTDS00249>
6.74472749489669

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.0289  -18.0069    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7453  -17.5935    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7425  -16.7630    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0271  -16.3539    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6859  -17.5940    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6847  -16.7697    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4683  -16.5137    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9539  -17.1799    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4703  -17.8475    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0233  -15.5289    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7359  -15.1131    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500  -15.5271    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4374  -13.8771    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7282  -14.2946    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1587  -14.2862    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1615  -15.1079    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7220  -15.7287    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5287  -15.5560    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7799  -14.7711    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5826  -14.5972    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1390  -15.2069    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8868  -15.9934    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0783  -16.1703    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9450  -15.0310    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8785  -15.5160    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8709  -13.8697    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8663  -13.0447    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5784  -12.6282    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2924  -13.0374    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0040  -12.6216    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9998  -11.7957    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2780  -11.3874    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5693  -11.8056    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  6  7  2  0     0  0
  7 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 21 24  1  0     0  0
  1  2  2  0     0  0
 16 25  1  0     0  0
 11 12  2  0     0  0
 15 26  1  0     0  0
 12 16  1  0     0  0
 26 27  1  0     0  0
  5  1  1  0     0  0
 27 28  1  0     0  0
 15 13  1  0     0  0
 28 29  2  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  2  0     0  0
 14 11  1  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.44369749923271

><pIC50 value against TTDS00249>
7.65757731917779

$$$$

          11280715422D 1   1.00000     0.00000     0

 45 49  0     0  0            999 V2000
    0.3167   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.7708   -1.1250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2958   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5083   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1125   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458   -0.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7375    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1125   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5458   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1583   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -6.3667   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7708   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9458   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14 12  3  0     0  0
 15 11  1  0     0  0
 16 36  1  0     0  0
 17 18  1  0     0  0
 18 22  2  0     0  0
 19 28  1  0     0  0
 20 29  1  0     0  0
 21  7  2  0     0  0
 22 10  1  0     0  0
 23 30  1  0     0  0
 24 15  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 15  2  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 34  2  0     0  0
 31 17  1  0     0  0
 32  8  1  0     0  0
 33  8  1  0     0  0
 34 22  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 13  1  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
 40 38  2  0     0  0
 41 38  1  0     0  0
 42 39  1  0     0  0
 43 40  1  0     0  0
 44 41  2  0     0  0
 45 44  1  0     0  0
 13  9  1  0     0  0
 21  4  1  0     0  0
 23 17  2  0     0  0
  8 19  1  0     0  0
 45 43  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.54975089168064

><pIC50 value against TTDS00249>
7.23657200643706

$$$$

          11280715202D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.1500   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -3.2792    0.0000 N   0  3  0  0  0  0           0  0  0
    4.1500   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2417   -2.4542    0.0000 N   0  5  0  0  0  0           0  0  0
    3.4292   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2875   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5792   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -9.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12 11  3  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15 19  1  0     0  0
 16  7  2  0     0  0
 17 10  1  0     0  0
 18 17  1  0     0  0
 19 18  2  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 23  1  0     0  0
 23 17  2  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 14  9  1  0     0  0
  5 16  1  0     0  0
 24 19  1  0     0  0
M  CHG  2   3   1   8  -1
M  END

><pIC50 value against TTDR00538>
5.66

><pIC50 value against TTDS00249>
5.65560772631489

$$$$

          11280715212D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    2.3750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    0.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -1.3250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1917    1.7708    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0792   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9833   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 23  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 14  2  0     0  0
 23 25  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26 29  1  0     0  0
 27 19  1  0     0  0
 28 12  1  0     0  0
 29 21  1  0     0  0
 30 26  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
  8 12  1  0     0  0
  4 17  1  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.6345120151091

><pIC50 value against TTDS00249>
5.34775365899668

$$$$

  SciTegic01161211253D

 44 50  0  0  0  0            999 V2000
    4.4789  -15.8527    0.0000 N   0  0
    5.1953  -15.4394    0.0000 C   0  0
    5.1925  -14.6088    0.0000 N   0  0
    4.4771  -14.1997    0.0000 C   0  0
    3.7641  -15.4398    0.0000 C   0  0
    3.7653  -14.6109    0.0000 C   0  0
    2.9773  -14.3536    0.0000 S   0  0
    2.4891  -15.0235    0.0000 C   0  0
    2.9753  -15.6947    0.0000 C   0  0
    4.4753  -13.3747    0.0000 N   0  0
    1.6641  -15.0223    0.0000 C   0  0
    0.8375  -15.0167    0.0000 C   0  0
    0.0125  -15.0111    0.0000 C   0  0  2  0  0  0
   -0.4692  -14.3358    0.0000 C   0  0
   -1.2556  -14.5854    0.0000 C   0  0  2  0  0  0
   -1.2611  -15.4104    0.0000 C   0  0
   -0.4783  -15.6706    0.0000 N   0  0
   -1.9664  -14.1666    0.0000 O   0  0
   -1.9595  -13.3417    0.0000 C   0  0
   -2.6705  -12.9232    0.0000 N   0  0
   -1.2416  -12.9352    0.0000 O   0  0
   -2.6620  -12.0964    0.0000 C   0  0
   -3.3689  -11.6780    0.0000 C   0  0
   -4.0892  -12.0810    0.0000 O   0  0
   -4.0980  -12.9069    0.0000 C   0  0
   -3.3866  -13.3299    0.0000 C   0  0
    5.1888  -12.9606    0.0000 C   0  0
    5.9011  -13.3745    0.0000 C   0  0
    5.8924  -11.7245    0.0000 C   0  0
    5.1823  -12.1402    0.0000 C   0  0
    6.6128  -12.1353    0.0000 C   0  0
    6.6172  -12.9592    0.0000 C   0  0
    7.4022  -13.2097    0.0000 C   0  0
    7.8831  -12.5405    0.0000 N   0  0
    7.3948  -11.8772    0.0000 N   0  0
    7.7944  -11.1554    0.0000 C   0  0
    8.6193  -11.1407    0.0000 C   0  0
    9.0399  -11.8491    0.0000 C   0  0
    9.8640  -11.8347    0.0000 C   0  0
   10.2645  -11.1124    0.0000 C   0  0
    9.8348  -10.4032    0.0000 C   0  0
    9.0121  -10.4211    0.0000 C   0  0
   10.2889  -12.5419    0.0000 F   0  0
    8.5834   -9.7162    0.0000 F   0  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 28 32  1  0
 13 14  1  0
 31 29  1  0
  2  3  1  0
 29 30  2  0
 30 27  1  0
 31 32  2  0
  3  4  2  0
  6  7  1  0
 14 15  1  0
 15 16  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 16 17  1  0
 35 36  1  0
 17 13  1  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 15 18  1  6
 38 39  1  0
  8  9  2  0
 39 40  2  0
 18 19  1  0
 40 41  1  0
  9  5  1  0
 41 42  2  0
 42 37  1  0
 20 19  1  0
 39 43  1  0
  4  6  1  0
 42 44  1  0
M  END

><pIC50 value against TTDR00538>
7.48148606012211

><pIC50 value against TTDS00249>
7.45593195564972

$$$$

          11280715192D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    0.8667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -5.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3000   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8333   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.0292    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.7125   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  3  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 17  1  0     0  0
 19 18  2  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 17  2  0     0  0
 23 21  2  0     0  0
  9  7  1  0     0  0
  4 13  1  0     0  0
 15 16  1  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.17

><pIC50 value against TTDS00249>
5.1681302257195

$$$$

  SciTegic01161211253D

 31 33  0  0  0  0            999 V2000
    0.4611  -11.4833    0.0000 C   0  0
    0.4599  -12.3107    0.0000 C   0  0
    1.1747  -12.7235    0.0000 C   0  0
    1.1729  -11.0705    0.0000 C   0  0
    1.8883  -11.4797    0.0000 C   0  0
    1.8891  -12.3065    0.0000 C   0  0
    2.6044  -12.7175    0.0000 N   0  0
    3.3194  -12.3027    0.0000 C   0  0
    3.3146  -11.4727    0.0000 N   0  0
    2.5987  -11.0655    0.0000 C   0  0
   -0.2535  -11.0710    0.0000 O   0  0
   -0.2549  -12.7226    0.0000 O   0  0
   -0.9690  -12.3095    0.0000 C   0  0
    2.5944  -10.2405    0.0000 N   0  0
    3.3066   -9.8242    0.0000 C   0  0
    4.0187  -10.2364    0.0000 C   0  0
    4.7305   -9.8208    0.0000 C   0  0
    4.7265   -8.9949    0.0000 C   0  0
    4.0049   -8.5864    0.0000 C   0  0
    3.2960   -9.0043    0.0000 C   0  0
   -0.9679  -11.4836    0.0000 C   0  0
   -1.6824  -11.0713    0.0000 C   0  0
   -2.3968  -11.4840    0.0000 C   0  0
   -3.1114  -11.0717    0.0000 C   0  0
   -3.8258  -11.4843    0.0000 C   0  0
   -4.5403  -11.0720    0.0000 C   0  0
   -5.2547  -11.4847    0.0000 N   0  0
   -4.5405  -10.2470    0.0000 O   0  0
   -5.9693  -11.0723    0.0000 O   0  0
    5.4382   -8.5777    0.0000 F   0  0
    5.4469  -10.2298    0.0000 Cl  0  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 11 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  1  0
  2 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 26 28  2  0
  3  6  2  0
 27 29  1  0
 10 14  1  0
 18 30  1  0
  6  7  1  0
 17 31  1  0
M  END

><pIC50 value against TTDR00538>
8.46852108295774

><pIC50 value against TTDS00249>
7.69897000433602

$$$$

          11280715422D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
   -0.3250   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    3.9583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0375   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    2.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4000   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0375   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    0.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4625   -0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8125   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    1.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8958   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1750   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    0.2250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0875    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0250   -1.0250    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4625   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792    4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3333   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7292   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 25  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  8  2  0     0  0
 16 14  3  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19 22  2  0     0  0
 20  9  1  0     0  0
 21 10  2  0     0  0
 22 12  1  0     0  0
 23  6  1  0     0  0
 24 30  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 27 17  1  0     0  0
 28 27  2  0     0  0
 29 17  2  0     0  0
 30 32  2  0     0  0
 31 18  1  0     0  0
 32 22  1  0     0  0
 33 36  1  0     0  0
 34 15  1  0     0  0
 35  6  1  0     0  0
 36 28  1  0     0  0
 37 33  1  0     0  0
 38 33  1  0     0  0
 39 34  1  0     0  0
 40 39  1  0     0  0
 15 11  1  0     0  0
 21  5  1  0     0  0
 24 18  2  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.30102999566398

><pIC50 value against TTDS00249>
6.20411998265593

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -1.9412  -27.8395    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0036  -26.5036    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4576  -27.1942    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2064  -26.7222    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1692  -27.5489    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4359  -27.9283    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2608  -27.4821    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2195  -26.6524    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5143  -26.2768    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2949  -25.7318    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5550  -25.4528    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1383  -25.0055    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8730  -25.3866    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7865  -23.7387    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0968  -24.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5273  -24.1158    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5627  -24.9373    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3549  -25.1575    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8092  -24.4720    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2976  -23.8283    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5185  -23.0334    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3173  -22.8273    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8936  -23.4169    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6918  -23.2112    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9134  -22.4155    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3306  -21.8257    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5346  -22.0344    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2696  -23.8002    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.1089  -25.5981    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6317  -26.2362    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4459  -26.1026    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.7341  -25.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5442  -25.1982    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0706  -25.8341    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7808  -26.6075    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9647  -26.7452    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 31 30  1  6     0  0
 31 32  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.72124639904717

><pIC50 value against TTDS00249>
6.76955107862173

$$$$

  SciTegic02291217272D

 38 42  0  0  0  0            999 V2000
   -2.0782  -25.4632    0.0000 N   0  0
   -2.0794  -26.2913    0.0000 C   0  0
   -1.3640  -26.7045    0.0000 N   0  0
   -0.6468  -26.2908    0.0000 C   0  0
   -0.6498  -25.4596    0.0000 C   0  0
   -1.3658  -25.0501    0.0000 C   0  0
   -1.3682  -24.2244    0.0000 N   0  0
    0.0689  -26.7025    0.0000 O   0  0
    0.7833  -26.2886    0.0000 C   0  0
    1.4957  -26.7007    0.0000 C   0  0
    2.2096  -26.2875    0.0000 C   0  0
    2.2088  -25.4609    0.0000 C   0  0
    1.4880  -25.0493    0.0000 C   0  0
    0.7770  -25.4650    0.0000 C   0  0
   -2.0845  -23.8137    0.0000 C   0  0
   -2.0836  -22.9887    0.0000 C   0  0
   -2.7991  -22.5781    0.0000 C   0  0
   -3.5139  -22.9931    0.0000 C   0  0
   -3.5088  -23.8231    0.0000 C   0  0
   -2.7928  -24.2300    0.0000 C   0  0
   -4.2212  -24.2406    0.0000 Cl  0  0
   -4.2308  -22.5833    0.0000 O   0  0
   -4.2343  -21.7576    0.0000 C   0  0
   -3.5210  -21.3418    0.0000 C   0  0
   -2.8028  -21.7539    0.0000 C   0  0
   -2.0900  -21.3387    0.0000 C   0  0
   -2.0931  -20.5121    0.0000 C   0  0
   -2.8150  -20.1025    0.0000 C   0  0
   -3.5248  -20.5202    0.0000 C   0  0
   -1.3734  -21.7488    0.0000 F   0  0
    1.4838  -24.2236    0.0000 N   0  0
    2.1968  -23.8071    0.0000 C   0  0
    2.9108  -24.2166    0.0000 C   0  0
    3.6233  -23.8009    0.0000 C   0  0
    3.6195  -22.9743    0.0000 N   0  0
    2.8974  -22.5652    0.0000 C   0  0
    2.1878  -22.9834    0.0000 N   0  0
    4.3403  -24.2104    0.0000 N   0  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  9  1  0
 26 30  1  0
  6  7  1  0
 13 31  1  0
  7 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 15 16  2  0
 33 34  1  0
  4  8  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 17 18  2  0
 34 38  1  0
M  END

><pIC50 value against TTDR00538>
7.21467016498923

><pIC50 value against TTDS00249>
7.3767507096021

$$$$

  CDK    9/16/09,9:51

 33 37  0  0  0  0  0  0  0  0999 V2000
   -5.7995  -14.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007  -15.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878  -16.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898  -14.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716  -14.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664  -15.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740  -15.9205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892  -15.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824  -14.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643  -15.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562  -14.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142  -16.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061  -16.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505  -17.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433  -17.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941  -17.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577  -16.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643  -16.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887  -17.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712  -18.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786  -18.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269  -17.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622  -16.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555  -16.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914  -15.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695  -15.2966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778  -14.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043  -14.8970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958  -15.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733  -13.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899  -16.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053  -17.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764  -17.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  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 
 25 26  2  0  0  0  0 
  7 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 25  1  0  0  0  0 
 24 25  1  0  0  0  0 
 13 14  2  0  0  0  0 
 11 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
  5  4  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.48453681162673

><pIC50 value against TTDS00249>
5.22568745624835

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
   -4.0973  -23.3541    0.0000 C   0  0
   -4.0984  -24.1815    0.0000 C   0  0
   -3.3836  -24.5944    0.0000 C   0  0
   -2.6672  -24.1810    0.0000 C   0  0
   -2.6700  -23.3505    0.0000 C   0  0
   -3.3854  -22.9414    0.0000 C   0  0
   -1.9556  -24.5950    0.0000 C   0  0
   -1.9834  -25.4199    0.0000 N   0  0
   -1.2076  -25.7007    0.0000 N   0  0
   -0.7008  -25.0496    0.0000 C   0  0
   -1.1635  -24.3666    0.0000 C   0  0
    0.1227  -25.0753    0.0000 C   0  0
    0.5107  -25.8046    0.0000 C   0  0
    1.3345  -25.8321    0.0000 C   0  0
    1.7712  -25.1312    0.0000 C   0  0
    1.3782  -24.4009    0.0000 C   0  0
    0.5556  -24.3770    0.0000 C   0  0
   -0.9835  -26.4948    0.0000 C   0  0
   -1.4902  -27.1458    0.0000 N   0  0
   -1.0277  -27.8290    0.0000 C   0  0
   -0.2350  -27.6001    0.0000 C   0  0
   -0.2078  -26.7756    0.0000 S   0  0
   -1.3084  -28.6047    0.0000 O   0  0
   -4.8118  -22.9418    0.0000 Br  0  0
    2.5958  -25.1573    0.0000 Br  0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.69250396208679

><pIC50 value against TTDS00249>
5.43770713554353

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
   -0.1375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1625   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1875   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8375   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8625    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1917    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5375   -0.5417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1625   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2042   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5375   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2042   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 14  2  0     0  0
 24 26  2  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 31  1  0     0  0
 29 12  1  0     0  0
 30 27  1  0     0  0
 31 21  1  0     0  0
 32 35  1  0     0  0
 33 28  1  0     0  0
 34 28  1  0     0  0
 35 33  1  0     0  0
 36 29  1  0     0  0
 37 30  2  0     0  0
 38 30  1  0     0  0
 39 36  1  0     0  0
 40 38  2  0     0  0
 41 37  1  0     0  0
 42 40  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 42 41  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.69897000433602

><pIC50 value against TTDS00249>
7.56863623584101

$$$$

  SciTegic06011109532D

 29 32  0  0  0  0            999 V2000
   16.2693   -2.4331    0.0000 C   0  0
   16.2700   -3.2610    0.0000 C   0  0
   16.9868   -3.6704    0.0000 N   0  0
   17.7034   -3.2573    0.0000 C   0  0
   16.9813   -2.0163    0.0000 C   0  0
   16.9769   -1.1903    0.0000 N   0  0
   17.6906   -0.7755    0.0000 C   0  0
   18.4042   -1.1861    0.0000 C   0  0
   19.1175   -0.7720    0.0000 C   0  0
   19.1136    0.0549    0.0000 C   0  0
   18.3904    0.4661    0.0000 C   0  0
   17.6801    0.0455    0.0000 C   0  0
   19.8354   -1.1796    0.0000 Cl  0  0
   19.8267    0.4747    0.0000 O   0  0
   20.5455    0.0644    0.0000 C   0  0
   21.2545    0.4842    0.0000 C   0  0
   21.9713    0.0711    0.0000 C   0  0
   22.6840    0.4903    0.0000 C   0  0
   22.6790    1.3173    0.0000 C   0  0
   21.9553    1.7233    0.0000 C   0  0
   21.2455    1.3059    0.0000 C   0  0
   23.4024    0.0796    0.0000 F   0  0
   15.5594   -3.6740    0.0000 C   0  0
   14.8474   -3.2614    0.0000 C   0  0
   14.1372   -3.6737    0.0000 C   0  0
   14.1391   -4.4965    0.0000 C   0  0
   14.8570   -4.9053    0.0000 C   0  0
   15.5642   -4.4908    0.0000 C   0  0
   17.6986   -2.4262    0.0000 N   0  0
  9 13  1  0
  5  6  1  0
 10 14  1  0
  3  4  2  0
 14 15  1  0
  6  7  1  0
 15 16  1  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
  4 29  1  0
 18 19  2  0
  8  9  1  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
  9 10  2  0
 18 22  1  0
 29  5  2  0
  2 23  1  0
 10 11  1  0
 23 24  2  0
  5  1  1  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 12  7  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
M  END

><pIC50 value against TTDR00538>
5.92081875395237

><pIC50 value against TTDS00249>
5.20065945054642

$$$$

  CDK    9/16/09,9:50

 27 29  0  0  0  0  0  0  0  0999 V2000
   18.2486   -1.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2474   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9622   -2.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6787   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6758   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9604   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3866   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3834    0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3938   -2.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9580    0.0878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2423    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2432    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8141    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8192    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5346    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1074    0.0716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0978    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0943    2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3780    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3720    3.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6566    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9429    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9491    2.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6651    2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1026   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1056   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  4  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
  7 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.26760624017703

><pIC50 value against TTDS00249>
7

$$$$

  SciTegic05231210502D

 42 46  0  0  0  0            999 V2000
    3.5109   -2.0451    0.0000 C   0  0
    2.7572   -1.7095    0.0000 S   0  0
    2.0036   -1.3740    0.0000 O   0  0
    2.4217   -2.4632    0.0000 O   0  0
    3.0928   -0.9559    0.0000 C   0  0
    3.9133   -0.8696    0.0000 C   0  0
    4.2488   -0.1160    0.0000 N   0  0
    5.0693   -0.0297    0.0000 C   0  0
    5.4049    0.7239    0.0000 C   0  0
    4.9924    1.4384    0.0000 C   0  0
    5.5444    2.0515    0.0000 C   0  0
    6.2981    1.7160    0.0000 C   0  0
    6.2119    0.8955    0.0000 O   0  0
    7.0126    2.1285    0.0000 C   0  0
    7.0126    2.9535    0.0000 C   0  0
    7.7270    3.3660    0.0000 C   0  0
    8.4415    2.9535    0.0000 C   0  0
    9.1560    3.3660    0.0000 N   0  0
    9.8704    2.9535    0.0000 C   0  0
    9.8704    2.1285    0.0000 N   0  0
    9.1560    1.7160    0.0000 C   0  0
    9.1560    0.8910    0.0000 N   0  0
    8.4415    0.4785    0.0000 C   0  0
    7.7270    0.8910    0.0000 C   0  0
    7.0126    0.4785    0.0000 C   0  0
    7.0126   -0.3465    0.0000 C   0  0
    6.2981   -0.7590    0.0000 O   0  0
    6.2981   -1.5840    0.0000 C   0  0
    5.5836   -1.9965    0.0000 C   0  0
    5.5836   -2.8215    0.0000 C   0  0
    4.8691   -3.2340    0.0000 C   0  0
    4.1547   -2.8215    0.0000 C   0  0
    4.1547   -1.9965    0.0000 C   0  0
    4.8691   -1.5840    0.0000 C   0  0
    7.7270   -0.7590    0.0000 C   0  0
    8.4415   -0.3465    0.0000 C   0  0
    7.7270   -1.5840    0.0000 C   0  0
    7.7270   -2.4090    0.0000 F   0  0
    8.5520   -1.5840    0.0000 F   0  0
    6.9020   -1.5840    0.0000 F   0  0
    8.4415    2.1285    0.0000 C   0  0
    7.7270    1.7160    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 26 35  1  0
 35 36  2  0
 23 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 21 41  1  0
 17 41  1  0
 41 42  2  0
 14 42  1  0
M  END

><pIC50 value against TTDR00538>
6.79588001734407

><pIC50 value against TTDS00249>
6.69897000433602

$$$$

          11280715202D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.6417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -1.9917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.7667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -2.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5000   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13 14  2  0     0  0
 14 16  1  0     0  0
 15  6  2  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18 20  1  0     0  0
 19 13  1  0     0  0
 20 16  2  0     0  0
 21 17  1  0     0  0
 22 11  1  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 12  7  1  0     0  0
  4 15  1  0     0  0
 17 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.01

><pIC50 value against TTDS00249>
6.0087739243075

$$$$

          11280715192D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.6417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -1.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -1.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0292   -1.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7417   -1.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5000   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11 10  3  0     0  0
 12  6  1  0     0  0
 13 12  2  0     0  0
 14 17  2  0     0  0
 15  7  2  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  3  1  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 16  2  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 13  8  1  0     0  0
  5 15  1  0     0  0
 23 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.84

><pIC50 value against TTDS00249>
5.83863199776503

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   14.3061   -3.2884    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0230   -2.8748    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0201   -2.0437    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3043   -1.6342    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5906   -2.8753    0.0000 N   0  0  3  0  0  0           0  0  0
   13.5919   -2.0503    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8078   -1.7942    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3218   -2.4609    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8058   -3.1290    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3005   -0.8086    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0135   -0.3926    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7282   -0.8069    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7155    0.8443    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0059    0.4265    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4374    0.4350    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4402   -0.3873    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2232   -0.6389    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7043    0.0281    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2187    0.6917    0.0000 N   0  0  3  0  0  0           0  0  0
   17.4711    1.4778    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2781    1.6522    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8275    1.0388    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6338    1.2127    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8869    1.9995    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3275    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5233    2.4354    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1880    0.6007    0.0000 F   0  0  0  0  0  0           0  0  0
   12.5538   -1.0086    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7465   -0.8357    0.0000 N   0  0  3  0  0  0           0  0  0
   11.4952   -0.0503    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6918    0.1237    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1351   -0.4864    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3874   -1.2735    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1965   -1.4505    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5445   -1.0675    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5445    0.1043    0.0000 N   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
  6  7  2  0     0  0
 32 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
7.36653154442041

$$$$

  SciTegic05161214222D

 26 29  0  0  0  0            999 V2000
   11.3486  -23.6333    0.0000 C   0  0
   11.3474  -24.4607    0.0000 C   0  0
   12.0622  -24.8735    0.0000 C   0  0
   12.7787  -24.4602    0.0000 C   0  0
   12.7758  -23.6297    0.0000 C   0  0
   12.0604  -23.2205    0.0000 C   0  0
   13.4902  -24.8742    0.0000 C   0  0
   13.4625  -25.6991    0.0000 N   0  0
   14.2382  -25.9798    0.0000 N   0  0
   14.7450  -25.3288    0.0000 C   0  0
   14.2823  -24.6457    0.0000 C   0  0
   15.5685  -25.3544    0.0000 C   0  0
   15.9566  -26.0837    0.0000 C   0  0
   16.7803  -26.1113    0.0000 C   0  0
   17.2170  -25.4103    0.0000 C   0  0
   16.8240  -24.6801    0.0000 C   0  0
   16.0015  -24.6561    0.0000 C   0  0
   14.4623  -26.7740    0.0000 C   0  0
   13.9556  -27.4250    0.0000 N   0  0
   14.4182  -28.1081    0.0000 C   0  0
   15.2108  -27.8793    0.0000 C   0  0
   15.2380  -27.0547    0.0000 S   0  0
   14.1374  -28.8839    0.0000 O   0  0
   10.6340  -23.2210    0.0000 Br  0  0
   18.0416  -25.4365    0.0000 O   0  0
   18.4766  -24.7354    0.0000 C   0  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
  6  1  1  0
 25 26  1  0
M  END

><pIC50 value against TTDR00538>
5.09908693226233

><pIC50 value against TTDS00249>
5.0329202658555

$$$$

          11280715192D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.7792   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -9.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -6.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -8.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -7.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6375   -9.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -8.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  6  2  0     0  0
 14 17  2  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 12  7  1  0     0  0
  4 13  1  0     0  0
 21 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.13194363817696

><pIC50 value against TTDS00249>
5.13194363817696

$$$$

          11280714522D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    2.7042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -4.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7000   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9917   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -3.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5500   -1.8750    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.0083   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 11  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  6  3  0     0  0
  8  2  1  0     0  0
  9 12  1  0     0  0
 10  2  2  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 15  2  0     0  0
 17 14  2  0     0  0
 18  9  2  0     0  0
 19  8  2  0     0  0
 20 17  1  0     0  0
 21 13  2  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 16  1  0     0  0
 25 26  2  0     0  0
 26 14  1  0     0  0
 27 25  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
  8  4  1  0     0  0
 19 21  1  0     0  0
 20 27  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.4294570601181

><pIC50 value against TTDS00249>
5.38090666937326

$$$$

          11280714512D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -0.0708   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0708   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -4.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0667   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3625   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7625    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.4083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0542    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    2.0625    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5000   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2208   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3583   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12 14  1  0     0  0
 13  6  1  0     0  0
 14 17  2  0     0  0
 15 28  1  0     0  0
 16 13  2  0     0  0
 17  9  1  0     0  0
 18 22  1  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
 21 32  1  0     0  0
 22 25  2  0     0  0
 23 19  2  0     0  0
 24 12  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 10  1  0     0  0
 28 29  1  0     0  0
 29 34  1  0     0  0
 30 15  1  0     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 27  1  0     0  0
  8  6  2  0     0  0
 16  7  1  0     0  0
 12 18  2  0     0  0
 33 21  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.82390874094432

><pIC50 value against TTDS00249>
6.72353819582676

$$$$

          08180812472D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   16.2415  -10.9540    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2403  -11.7816    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9532  -12.1945    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6726  -11.7811    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6694  -10.9501    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9513  -10.5412    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3819  -10.5339    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9474   -9.7162    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6600   -9.3004    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6561   -8.4754    0.0000 O   0  0  0  0  0  0           0  0  0
   18.3686   -8.0596    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5268  -10.5421    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8127  -10.9552    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0990  -10.5413    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3853  -10.9537    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3856  -11.7796    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1055  -12.1913    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8161  -11.7766    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6708  -10.5415    0.0000 Br  0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
  1 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 15 19  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.61978875828839

><pIC50 value against TTDS00249>
6.25414480482627

$$$$

  SciTegic05161214222D

 24 27  0  0  0  0            999 V2000
    3.2777   -7.3458    0.0000 C   0  0
    3.2766   -8.1732    0.0000 C   0  0
    3.9914   -8.5860    0.0000 C   0  0
    4.7078   -8.1727    0.0000 C   0  0
    4.7050   -7.3422    0.0000 C   0  0
    3.9896   -6.9330    0.0000 C   0  0
    5.4194   -8.5867    0.0000 C   0  0
    5.3916   -9.4116    0.0000 N   0  0
    6.1674   -9.6923    0.0000 N   0  0
    6.6742   -9.0413    0.0000 C   0  0
    6.2115   -8.3582    0.0000 C   0  0
    7.4977   -9.0669    0.0000 C   0  0
    7.8857   -9.7962    0.0000 C   0  0
    8.7095   -9.8238    0.0000 C   0  0
    9.1462   -9.1228    0.0000 C   0  0
    8.7532   -8.3926    0.0000 C   0  0
    7.9306   -8.3686    0.0000 C   0  0
    6.3915  -10.4865    0.0000 C   0  0
    5.8848  -11.1375    0.0000 N   0  0
    6.3473  -11.8206    0.0000 C   0  0
    7.1400  -11.5918    0.0000 C   0  0
    7.1672  -10.7672    0.0000 S   0  0
    6.0666  -12.5964    0.0000 O   0  0
    9.9708   -9.1490    0.0000 C   0  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
 15 24  1  0
M  END

><pIC50 value against TTDR00538>
5.5185573714977

><pIC50 value against TTDS00249>
5.33348201944512

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   11.5293  -19.3507    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2463  -18.9370    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2434  -18.1059    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5275  -17.6964    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8139  -18.9375    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8152  -18.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0310  -17.8564    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5450  -18.5231    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0290  -19.1912    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5237  -16.8708    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2368  -16.4548    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9515  -16.8691    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9388  -15.2178    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2292  -15.6356    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6607  -15.6271    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6635  -16.4495    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4465  -16.7011    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9277  -16.0340    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4420  -15.3704    0.0000 N   0  0  3  0  0  0           0  0  0
   14.6944  -14.5843    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5014  -14.4099    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0509  -15.0234    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8572  -14.8494    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1104  -14.0627    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5509  -13.4496    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7467  -13.6267    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4114  -15.4614    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7770  -17.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9697  -16.8979    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7184  -16.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9150  -15.9385    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3583  -16.5485    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6106  -17.3357    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4197  -17.5127    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5516  -16.3726    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9959  -16.9833    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  8  9  2  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
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
  6  7  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.20065945054642

><pIC50 value against TTDS00249>
7.26760624017703

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.3694   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3682   -9.3648    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0831   -9.7777    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7995   -9.3644    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7966   -8.5338    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0813   -8.1247    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5146   -9.7757    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6534   -9.7768    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2284   -9.3621    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9436   -9.7735    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9402  -10.5969    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6545  -11.0082    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3693  -10.5945    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3653   -9.7653    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6505   -9.3577    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2251  -11.0084    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.0849  -11.0050    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0873  -11.8300    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3725  -12.2424    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3745  -13.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0907  -13.4779    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8008  -12.2360    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8057  -13.0565    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5128  -11.8192    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2250  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9375  -10.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8269   -9.9760    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0226  -10.1481    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6842  -11.3071    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2363  -10.6945    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
 11 16  1  0     0  0
  2  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 27 28  1  0     0  0
 28 26  2  0     0  0
 26 29  1  0     0  0
 29 30  2  0     0  0
 30 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.3767507096021

><pIC50 value against TTDS00249>
7.18045606445813

$$$$

          11280714592D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    2.7542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -2.1875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.9792    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  9  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 17  2  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10 11  1  0     0  0
 11 15  2  0     0  0
 12  2  2  0     0  0
 13 14  2  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 20  1  0     0  0
 17 12  1  0     0  0
 18  8  1  0     0  0
 19  8  2  0     0  0
 20 23  2  0     0  0
 21 18  2  0     0  0
 22 10  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 12 13  1  0     0  0
  4  7  1  0     0  0
 10 16  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9.11350927482752

><pIC50 value against TTDS00249>
8.52287874528034

$$$$

          11280715502D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -0.5723   -7.1166    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5734   -7.9440    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1414   -8.3569    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1396   -6.7039    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8550   -7.1130    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8557   -7.9398    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5710   -8.3508    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2861   -7.9360    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2813   -7.1061    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5654   -6.6988    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5610   -5.8739    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2733   -5.4576    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9890   -5.8718    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7007   -5.4562    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6968   -4.6303    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9751   -4.2218    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2663   -4.6397    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2868   -6.7043    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0012   -7.1170    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7158   -6.7046    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0010   -7.9420    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4333   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9679   -3.3968    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4085   -4.2131    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.1484   -5.8801    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1495   -5.0551    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8605   -4.6436    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8596   -3.8186    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
 10 11  1  0     0  0
 15 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.34678748622466

><pIC50 value against TTDS00249>
8.26760624017703

$$$$

  CDK    9/16/09,9:45

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.4988  -13.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975  -14.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105  -14.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086  -12.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9267  -13.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9277  -14.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6437  -14.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3591  -14.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3540  -13.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6375  -12.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6328  -12.0251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7794  -14.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450  -11.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0609  -12.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7724  -11.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683  -10.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0464  -10.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378  -10.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0611  -12.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7729  -12.4232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4891  -12.0156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.4781  -10.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1972  -10.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9070  -10.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6260  -10.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3353  -10.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3265   -9.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6025   -9.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8961   -9.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0541  -10.7364    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7841  -12.8568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699  -13.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792  -15.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647  -15.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0706  -14.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550  -12.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6409  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9261  -12.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120  -13.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972  -12.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127  -14.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  3  0  0  0  0 
  9 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 15 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  2  0  0  0  0 
 11 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 13 14  2  0  0  0  0 
 26 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 32 35  2  0  0  0  0 
 16 17  1  0  0  0  0 
 32 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  2  0  0  0  0 
 17 18  2  0  0  0  0 
 37 38  1  0  0  0  0 
 18 13  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 39 41  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.15490195998574

><pIC50 value against TTDS00249>
8.09691001300806

$$$$

          11280715422D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    3.4792    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000    3.2208    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0625   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.9208    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1375    3.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2125   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750    4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6375   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3583   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.2583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3375    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7833   -0.9917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2125   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7833   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  2  2  0     0  0
 10  9  1  0     0  0
 11 23  2  0     0  0
 12  5  2  0     0  0
 13 25  1  0     0  0
 14 10  1  0     0  0
 15  6  1  0     0  0
 16  8  1  0     0  0
 17 10  2  0     0  0
 18 16  3  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21  7  1  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24  4  1  0     0  0
 25 31  1  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
 28 20  2  0     0  0
 29 15  1  0     0  0
 30 19  1  0     0  0
 31 29  2  0     0  0
 32 35  1  0     0  0
 33 17  1  0     0  0
 34  4  1  0     0  0
 35 27  1  0     0  0
 36 32  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 21 24  2  0     0  0
 22 25  2  0     0  0
 11  5  1  0     0  0
 17 12  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.38721614328026

><pIC50 value against TTDS00249>
6.80966830182971

$$$$

          11280715422D 1   1.00000     0.00000     0

 49 53  0     0  0            999 V2000
    0.8000   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2250   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9208    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4958   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -0.3250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9417   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    1.8833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958   -0.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3958   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4708    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.0792   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.6958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9292    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8250    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8333    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6625   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1917   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17 32  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 28  1  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 14  2  0     0  0
 25 38  1  0     0  0
 26 37  1  0     0  0
 27 40  1  0     0  0
 28 30  2  0     0  0
 29 15  1  0     0  0
 30 19  1  0     0  0
 31 23  1  0     0  0
 32 22  1  0     0  0
 33 12  1  0     0  0
 34 31  1  0     0  0
 35 17  1  0     0  0
 36 17  1  0     0  0
 37 35  1  0     0  0
 38 36  1  0     0  0
 39 26  1  0     0  0
 40 42  1  0     0  0
 41 39  1  0     0  0
 42 25  1  0     0  0
 43 33  1  0     0  0
 44 34  1  0     0  0
 45 34  2  0     0  0
 46 43  1  0     0  0
 47 44  2  0     0  0
 48 45  1  0     0  0
 49 48  2  0     0  0
 12  8  1  0     0  0
 18  4  1  0     0  0
 20 15  2  0     0  0
 49 47  1  0     0  0
 27 41  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.49349496759513

><pIC50 value against TTDS00249>
6.21968268785985

$$$$

          11280714592D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    3.7417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -2.8000    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.7750   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  7  2  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  1  0     0  0
 11  5  1  0     0  0
 12  8  2  0     0  0
 13 10  2  0     0  0
 14 12  1  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17 18  1  0     0  0
 18  9  2  0     0  0
 19 17  2  0     0  0
 20 14  1  0     0  0
  6  5  1  0     0  0
 11 15  2  0     0  0
 19 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.39794000867204

><pIC50 value against TTDS00249>
6.76955107862173

$$$$

  SciTegic12111209592D

 28 30  0  0  0  0            999 V2000
   -3.1458  -13.6542    0.0000 C   0  0
   -3.7750  -13.3125    0.0000 C   0  0
   -2.5458  -13.3042    0.0000 C   0  0
   -3.1458  -14.3667    0.0000 C   0  0
   -3.7750  -12.5917    0.0000 C   0  0
   -1.9208  -13.6500    0.0000 C   0  0
   -2.5458  -12.5917    0.0000 C   0  0
    1.1417  -12.5792    0.0000 N   0  0
   -1.3208  -12.5917    0.0000 C   0  0
   -1.3083  -13.3042    0.0000 C   0  0
   -1.9250  -12.2375    0.0000 C   0  0
   -4.3750  -13.6667    0.0000 C   0  0
   -0.7083  -12.2375    0.0000 O   0  0
   -0.0875  -12.5792    0.0000 C   0  0
    0.5167  -12.2167    0.0000 C   0  0
   -3.7625  -14.7292    0.0000 C   0  0
   -4.3958  -12.2417    0.0000 C   0  0
   -3.1583  -12.2375    0.0000 C   0  0
   -2.5333  -14.7250    0.0000 C   0  0
    1.1500  -13.2792    0.0000 C   0  0
    1.7500  -12.2083    0.0000 C   0  0
   -5.0083  -13.3417    0.0000 C   0  0
   -3.7583  -15.4417    0.0000 C   0  0
   -4.3833  -11.5542    0.0000 C   0  0
   -3.1500  -11.5500    0.0000 C   0  0
   -2.5250  -15.4375    0.0000 C   0  0
   -3.1500  -15.7917    0.0000 C   0  0
   -3.7833  -11.1917    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  3  2  0
  7  3  1  0
  8 15  1  0
  9 11  1  0
 10  6  1  0
 11  7  2  0
 12  2  1  0
 13  9  1  0
 14 13  1  0
 15 14  1  0
 16  4  2  0
 17  5  1  0
 18  5  2  0
 19  4  1  0
 20  8  1  0
 21  8  1  0
 22 12  1  0
 23 16  1  0
 24 17  2  0
 25 18  1  0
 26 19  2  0
 27 26  1  0
 28 25  2  0
  9 10  2  0
 27 23  2  0
 28 24  1  0
M  END

><pIC50 value against TTDR00538>
5.44940479251067

><pIC50 value against TTDS00249>
5.5303252274482

$$$$

          08180812482D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   13.3418   -2.9409    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0611   -2.5275    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0581   -1.6964    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3399   -1.2876    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6288   -2.5280    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6303   -1.6988    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8424   -1.4407    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3536   -2.1113    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8399   -2.7829    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4460   -0.7171    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6212   -0.6986    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2248    0.0249    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000    0.0433    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9998    0.7688    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3367   -0.4626    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0495   -0.0473    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7633   -0.4606    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4756   -0.0460    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4729    0.7799    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7518    1.1894    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0423    0.7725    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1852    1.1961    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9018    0.7874    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6142    1.2036    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3287    0.7924    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0405    1.2080    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0367    2.0338    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3151    2.4425    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6062    2.0246    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7457    2.0144    0.0000 Cl  0  0  0  0  0  0           0  0  0
  4 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 16 17  2  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  7 10  1  0     0  0
 19 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  1  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  2  3  1  0     0  0
 20 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.76955107862173

><pIC50 value against TTDS00249>
8.52287874528034

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.0375   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0833   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5625   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.8042    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.1250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  5  3  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16  6  2  0     0  0
 17  8  2  0     0  0
 18 15  1  0     0  0
 19 13  2  0     0  0
 20 18  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
 23 25  2  0     0  0
 24 27  1  0     0  0
 25 14  1  0     0  0
 26 23  1  0     0  0
 27 28  1  0     0  0
 28 22  1  0     0  0
 29 24  1  0     0  0
 10  8  1  0     0  0
 19 17  1  0     0  0
 26 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.18708664335714

><pIC50 value against TTDS00249>
6.93554201077308

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -1.6764   -0.2291    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6776   -1.0565    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9628   -1.4694    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9646    0.1836    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2492   -0.2255    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2484   -1.0523    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4669   -1.4633    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1819   -1.0485    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1771   -0.2186    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4612    0.1887    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4569    1.0136    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1691    1.4299    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8848    1.0157    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5966    1.4313    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5926    2.2572    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8710    2.6657    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1621    2.2478    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3910    0.1832    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1054   -0.2295    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8199    0.1829    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1052   -1.0545    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5375    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8637    3.4907    0.0000 Br  0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  1  0     0  0
  1 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  1  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 19 21  2  0     0  0
 10  5  2  0     0  0
 20 22  3  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.79588001734407

><pIC50 value against TTDS00249>
8.72124639904717

$$$$

  CDK    9/16/09,10:0

 39 43  0  0  0  0  0  0  0  0999 V2000
   -0.6111  -24.0803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125  -24.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005  -25.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986  -23.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947  -22.8426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217  -22.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213  -21.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368  -21.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504  -21.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438  -22.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277  -22.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672  -21.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792  -21.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961  -21.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963  -20.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124  -19.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254  -20.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178  -21.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012  -21.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3283  -21.6497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548  -22.8645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8172  -24.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177  -24.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057  -25.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922  -24.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049  -23.8190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195  -24.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048  -25.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893  -24.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887  -24.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039  -23.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571  -25.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104  -25.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782  -25.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316  -25.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6994  -25.6765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773  -26.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358  -25.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1680  -26.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
  1  2  2  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  2  0  0  0  0 
 36 37  1  0  0  0  0 
  7  8  1  0  0  0  0 
 36 38  2  0  0  0  0 
 17 18  1  0  0  0  0 
 36 39  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00249>
7.14874165128093

$$$$

  CDK    9/16/09,9:49

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2804  -22.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7005  -23.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7018  -22.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914  -22.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849  -23.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737  -23.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564  -24.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860  -24.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071  -24.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500  -23.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009  -23.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593  -22.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109  -21.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037  -21.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455  -22.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969  -22.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384  -21.9953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175  -22.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1322  -22.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265  -23.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8403  -23.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570  -23.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554  -22.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8410  -22.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2696  -22.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8385  -21.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5524  -21.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5498  -20.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2632  -19.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626  -19.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5480  -18.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8323  -19.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312  -19.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5486  -17.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640  -17.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2646  -16.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  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 
 15 16  2  0  0  0  0 
 31 34  1  0  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
  6  7  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00249>
8.09691001300806

$$$$

  CDK    9/16/09,10:0

 35 39  0  0  0  0  0  0  0  0999 V2000
   -0.3087  -25.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100  -26.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030  -26.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011  -25.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972  -24.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192  -23.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188  -23.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343  -22.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479  -23.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413  -23.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252  -24.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648  -22.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768  -23.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937  -22.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939  -21.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100  -21.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230  -21.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154  -22.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988  -23.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259  -23.1948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524  -24.4096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1197  -25.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202  -26.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083  -26.7044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947  -26.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074  -25.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220  -26.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073  -26.6959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919  -26.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913  -25.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065  -25.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597  -26.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131  -26.5889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5809  -27.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343  -26.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 23  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.91721462968355

><pIC50 value against TTDS00249>
6.95467702121334

$$$$

          11280715162D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    3.4250    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    2.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5625   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5708   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  1  2  0     0  0
  6  7  2  0     0  0
  7 11  1  0     0  0
  8 14  1  0     0  0
  9 12  2  0     0  0
 10  2  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14 17  2  0     0  0
 15  2  1  0     0  0
 16  4  1  0     0  0
 17 12  1  0     0  0
 18 11  2  0     0  0
 19  3  1  0     0  0
 20  8  1  0     0  0
 13 18  1  0     0  0
  8  4  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.30102999566398

><pIC50 value against TTDS00249>
6.69897000433602

$$$$

  SciTegic          2D

 42 47  0  0  1  0            999 V2000
    7.5658    7.0125    0.0000 F   0  0
    7.5658    6.1875    0.0000 C   0  0
    8.2802    5.7750    0.0000 C   0  0
    8.2802    4.9500    0.0000 C   0  0
    7.5658    4.5375    0.0000 C   0  0
    6.8513    4.9500    0.0000 C   0  0
    6.1368    4.5375    0.0000 C   0  0
    6.1368    3.7125    0.0000 O   0  0
    5.4223    3.3000    0.0000 C   0  0
    5.4223    2.4750    0.0000 C   0  0
    4.7079    2.0625    0.0000 C   0  0
    3.9934    2.4750    0.0000 C   0  0
    3.2789    2.0625    0.0000 N   0  0
    3.2789    1.2375    0.0000 C   0  0
    3.9934    0.8250    0.0000 N   0  0
    3.9934    0.0000    0.0000 C   0  0
    3.2789   -0.4125    0.0000 N   0  0
    2.5645    0.0000    0.0000 C   0  0
    1.7798   -0.2549    0.0000 C   0  0
    1.2949    0.4125    0.0000 C   0  0
    1.7798    1.0799    0.0000 S   0  0
    2.5645    0.8250    0.0000 C   0  0
    0.4699    0.4125    0.0000 C   0  0
   -0.3551    0.4125    0.0000 C   0  0
   -1.1801    0.4125    0.0000 C   0  0  2  0  0  0
   -1.6650   -0.2549    0.0000 C   0  0
   -2.4496    0.0000    0.0000 C   0  0  2  0  0  0
   -2.4496    0.8250    0.0000 C   0  0
   -1.6650    1.0799    0.0000 N   0  0
   -3.1171   -0.4849    0.0000 O   0  0
   -3.0308   -1.3054    0.0000 C   0  0
   -2.2772   -1.6410    0.0000 O   0  0
   -3.6983   -1.7903    0.0000 N   0  0
   -3.6120   -2.6108    0.0000 C   0  0
   -4.2795   -3.0957    0.0000 C   0  0
   -5.0332   -2.7602    0.0000 O   0  0
   -5.1194   -1.9397    0.0000 C   0  0
   -4.4519   -1.4548    0.0000 C   0  0
    3.9934    3.3000    0.0000 C   0  0
    4.7079    3.7125    0.0000 C   0  0
    4.7079    4.5375    0.0000 Cl  0  0
    6.8513    5.7750    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 14 22  2  0
 18 22  1  0
 20 23  1  0
 23 24  3  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 29  1  0
 27 30  1  1
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  1  0
 12 39  1  0
 39 40  2  0
  9 40  1  0
 40 41  1  0
  6 42  2  0
  2 42  1  0
M  END

><pIC50 value against TTDR00538>
7.18708664335714

><pIC50 value against TTDS00249>
7.30102999566398

$$$$

  SciTegic01161211233D

 43 49  0  0  0  0            999 V2000
    3.8039  -25.4194    0.0000 N   0  0
    4.5203  -25.0060    0.0000 C   0  0
    4.5175  -24.1755    0.0000 N   0  0
    3.8021  -23.7664    0.0000 C   0  0
    3.0891  -25.0065    0.0000 C   0  0
    3.0903  -24.1776    0.0000 C   0  0
    2.3023  -23.9202    0.0000 S   0  0
    1.8141  -24.5901    0.0000 C   0  0
    2.3003  -25.2614    0.0000 C   0  0
    3.8003  -22.9414    0.0000 N   0  0
    0.9891  -24.5889    0.0000 C   0  0
    0.1625  -24.5833    0.0000 C   0  0
   -0.6625  -24.5777    0.0000 C   0  0  2  0  0  0
   -1.1442  -23.9024    0.0000 C   0  0
   -1.9306  -24.1521    0.0000 C   0  0  2  0  0  0
   -1.9361  -24.9771    0.0000 C   0  0
   -1.1533  -25.2372    0.0000 N   0  0
   -2.6414  -23.7333    0.0000 O   0  0
   -2.6345  -22.9083    0.0000 C   0  0
   -3.3455  -22.4899    0.0000 N   0  0
   -1.9166  -22.5018    0.0000 O   0  0
   -3.3370  -21.6630    0.0000 C   0  0
   -4.0439  -21.2447    0.0000 C   0  0
   -4.7642  -21.6477    0.0000 O   0  0
   -4.7730  -22.4736    0.0000 C   0  0
   -4.0616  -22.8965    0.0000 C   0  0
    4.5138  -22.5273    0.0000 C   0  0
    5.2261  -22.9412    0.0000 C   0  0
    5.9392  -22.5278    0.0000 C   0  0
    4.5073  -21.7069    0.0000 C   0  0
    5.2174  -21.2912    0.0000 C   0  0
    5.9331  -21.7026    0.0000 C   0  0
    6.6451  -21.2885    0.0000 C   0  0
    6.6427  -20.4633    0.0000 C   0  0
    5.9222  -20.0538    0.0000 C   0  0
    5.2132  -20.4702    0.0000 C   0  0
    7.3609  -21.6989    0.0000 O   0  0
    8.0741  -21.2842    0.0000 C   0  0
    8.7891  -21.6962    0.0000 N   0  0
    9.5018  -21.2822    0.0000 C   0  0
    9.4997  -20.4563    0.0000 C   0  0
    8.7790  -20.0462    0.0000 C   0  0
    8.0692  -20.4626    0.0000 C   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  4 10  1  0
  5  6  2  0
  8 11  1  0
  1  2  2  0
 11 12  3  0
 20 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5  1  1  0
 10 27  1  0
 13 12  1  1
 27 28  2  0
 13 14  1  0
 28 29  1  0
 29 32  2  0
  2  3  1  0
 31 30  2  0
 30 27  1  0
  3  4  2  0
 31 32  1  0
  6  7  1  0
 32 33  1  0
 14 15  1  0
 33 34  2  0
 15 16  1  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
 36 31  1  0
 17 13  1  0
 33 37  1  0
  7  8  1  0
 37 38  1  0
 15 18  1  6
 38 39  2  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
  9  5  1  0
 41 42  1  0
 20 19  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDR00538>
5.97881070093006

><pIC50 value against TTDS00249>
6.58502665202918

$$$$

          11280715422D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   -0.1333   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167    2.1458    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7042    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    1.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2708   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292    0.6958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2792    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -0.5667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2750   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1333   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8 21  1  0     0  0
  9 28  1  0     0  0
 10  3  2  0     0  0
 11 19  2  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16 14  3  0     0  0
 17 20  1  0     0  0
 18 13  1  0     0  0
 19  8  1  0     0  0
 20 23  2  0     0  0
 21  9  1  0     0  0
 22  7  2  0     0  0
 23 12  1  0     0  0
 24 25  2  0     0  0
 25  8  1  0     0  0
 26 18  1  0     0  0
 27 26  2  0     0  0
 28 31  2  0     0  0
 29 18  2  0     0  0
 30 17  1  0     0  0
 31 23  1  0     0  0
 32 34  1  0     0  0
 33 15  1  0     0  0
 34 27  1  0     0  0
 35 32  1  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
 38 37  1  0     0  0
 15 10  1  0     0  0
 22  4  1  0     0  0
  9 17  2  0     0  0
 11 24  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.28483264215154

><pIC50 value against TTDS00249>
5.97674754036629

$$$$

  CDK    6/4/10,11:42

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.8072   -2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541   -3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -2.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -1.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -2.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -1.9828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -0.5554    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  9  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.23657200643706

><pIC50 value against TTDS00249>
5.72584215073632

$$$$

          11280715522D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
   -3.5306  -19.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5318  -20.2065    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8169  -20.6194    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1005  -20.2060    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1034  -19.3755    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8187  -18.9664    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3854  -20.6174    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2466  -20.6184    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.6716  -20.2038    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0436  -20.6152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0402  -21.4386    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7545  -21.8499    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4693  -21.4362    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4653  -20.6069    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7505  -20.1994    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6749  -21.8500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1849  -21.8466    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1873  -22.6716    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4725  -23.0841    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4745  -23.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1907  -24.3196    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9008  -23.0777    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9057  -23.8982    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6128  -22.6609    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250  -22.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375  -21.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542  -22.2367    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4662  -21.8207    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4620  -20.9944    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7399  -20.5859    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0308  -21.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1827  -22.2295    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8951  -21.8134    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6116  -22.2223    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8909  -20.9884    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3240  -21.8062    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0406  -22.2150    0.0000 S   0  0  3  0  0  0           0  0  0
   10.7500  -22.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4514  -21.4996    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6347  -22.9333    0.0000 O   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 24 25  3  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 10  1  0     0  0
 28 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
 11 16  1  0     0  0
 33 34  1  0     0  0
  2  8  1  0     0  0
 33 35  2  0     0  0
 13 17  1  0     0  0
 34 36  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
 37 39  2  0     0  0
 18 19  1  0     0  0
 37 40  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
7.49485002168009

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -0.5833   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5375   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250    0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1958   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750    0.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7042    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8000   -0.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8000   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 14  2  0     0  0
 24 26  2  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 33  1  0     0  0
 29 31  2  0     0  0
 30 12  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
 33 21  1  0     0  0
 34 35  2  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
 37 28  1  0     0  0
 38 28  1  0     0  0
 39 30  1  0     0  0
 40 32  1  0     0  0
 41 39  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 36 32  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.95467702121334

><pIC50 value against TTDS00249>
6.87942606879415

$$$$

  CDK    9/16/09,9:49

 35 39  0  0  0  0  0  0  0  0999 V2000
   -1.2359   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426   -3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -3.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -4.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -4.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -3.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -1.4759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -1.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -3.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -3.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404   -3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -1.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    0.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  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 28  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 33  1  6  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.50863830616573

><pIC50 value against TTDS00249>
7.14266750356873

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   12.4768  -22.4268    0.0000 C   0  0
   13.1961  -22.0134    0.0000 N   0  0
   13.1930  -21.1822    0.0000 N   0  0
   12.4748  -20.7733    0.0000 C   0  0
   11.7637  -22.0139    0.0000 C   0  0
   11.7605  -21.1892    0.0000 C   0  0
   10.9758  -20.9370    0.0000 C   0  0
   10.4930  -21.6066    0.0000 N   0  0
   10.9803  -22.2717    0.0000 C   0  0
   10.5576  -20.2258    0.0000 C   0  0
   12.4707  -19.9482    0.0000 N   0  0
   13.1832  -19.5323    0.0000 C   0  0
   13.8987  -19.9440    0.0000 C   0  0
   14.6106  -19.5288    0.0000 C   0  0
   14.6070  -18.7028    0.0000 C   0  0
   13.8855  -18.2939    0.0000 C   0  0
   13.1764  -18.7116    0.0000 C   0  0
   15.3270  -19.9381    0.0000 Cl  0  0
   15.3190  -18.2858    0.0000 O   0  0
   16.0360  -18.6939    0.0000 C   0  0
   16.7480  -18.2768    0.0000 C   0  0
   17.4640  -18.6864    0.0000 C   0  0
   18.1756  -18.2701    0.0000 C   0  0
   18.1709  -17.4441    0.0000 C   0  0
   17.4488  -17.0364    0.0000 C   0  0
   16.7402  -17.4549    0.0000 C   0  0
   18.8925  -18.6786    0.0000 F   0  0
   10.7286  -23.0574    0.0000 C   0  0
   10.9644  -19.5080    0.0000 O   0  0
    9.7325  -20.2324    0.0000 O   0  0
    9.3143  -19.5213    0.0000 C   0  0
    8.4892  -19.5279    0.0000 C   0  0
  3  4  2  0
 15 16  1  0
  6  7  2  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 15 19  1  0
  9  5  2  0
 19 20  1  0
  4  6  1  0
 20 21  1  0
  7 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  4 11  1  0
 23 24  2  0
  1  2  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  1  1  0
 23 27  1  0
 12 13  2  0
  9 28  1  0
  2  3  1  0
 10 29  2  0
 13 14  1  0
 10 30  1  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
M  END

><pIC50 value against TTDR00538>
5.91721462968355

><pIC50 value against TTDS00249>
6.02965312376991

$$$$

  CDK    9/16/09,9:56

 38 42  0  0  0  0  0  0  0  0999 V2000
   -4.1932   -1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -1.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953   -0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -0.4784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -0.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    3.0147    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977   -0.6125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -0.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    0.5684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    0.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  3  6  1  1  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  3  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 34  1  6  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 37  2  0  0  0  0 
  8  9  2  0  0  0  0 
 35 38  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
7.09151498112135

><pIC50 value against TTDS00249>
7.39794000867204

$$$$

  SciTegic01161211272D

 40 45  0  0  0  0            999 V2000
   11.9410  -10.3536    0.0000 N   0  0
   12.6324   -9.9112    0.0000 C   0  0
   12.5923   -9.0872    0.0000 N   0  0
   11.8610   -8.7055    0.0000 C   0  0
   11.2100   -9.9802    0.0000 C   0  0
   11.1698   -9.1516    0.0000 C   0  0
   10.3693   -8.9338    0.0000 C   0  0
    9.9147   -9.6278    0.0000 C   0  0
   10.4344  -10.2744    0.0000 N   0  0
   11.8229   -7.8814    0.0000 N   0  0
   12.5176   -7.4364    0.0000 C   0  0
   13.2484   -7.8179    0.0000 C   0  0
   13.1672   -6.1699    0.0000 C   0  0
   12.4760   -6.6164    0.0000 C   0  0
   13.9050   -6.5486    0.0000 C   0  0
   13.9423   -7.3718    0.0000 C   0  0
   14.7367   -7.5907    0.0000 C   0  0
   15.1905   -6.9028    0.0000 N   0  0
   14.6764   -6.2588    0.0000 N   0  0
   14.8955   -5.4635    0.0000 C   0  0
   15.6939   -5.2556    0.0000 C   0  0
   16.2735   -5.8465    0.0000 C   0  0
   17.0712   -5.6392    0.0000 C   0  0
   17.2910   -4.8431    0.0000 C   0  0
   16.7069   -4.2544    0.0000 C   0  0
   15.9114   -4.4649    0.0000 C   0  0
    9.0907   -9.6678    0.0000 N   0  0
    8.7133  -10.4014    0.0000 C   0  0
    7.8893  -10.4414    0.0000 O   0  0
    9.1600  -11.0951    0.0000 O   0  0
   10.0767   -8.1624    0.0000 C   0  0
   10.5984   -7.5233    0.0000 C   0  0
    7.5119  -11.1751    0.0000 C   0  0
    6.6879  -11.2151    0.0000 C   0  0
    6.3105  -11.9487    0.0000 N   0  0
    5.4892  -11.9838    0.0000 C   0  0
    5.1117  -12.7134    0.0000 C   0  0
    5.5550  -13.4096    0.0000 O   0  0
    6.3801  -13.3715    0.0000 C   0  0
    6.7619  -12.6372    0.0000 C   0  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  3  4  2  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
 12 16  1  0
  8 27  1  0
  6  4  1  0
 27 28  1  0
 15 13  1  0
 28 29  1  0
  5  1  1  0
 28 30  2  0
 13 14  2  0
  7 31  1  0
 14 11  1  0
 31 32  1  0
 15 16  2  0
 29 33  1  0
  1  2  2  0
 33 34  1  0
  2  3  1  0
 34 35  1  0
 35 36  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END

><pIC50 value against TTDR00538>
6.95467702121334

><pIC50 value against TTDS00249>
7.11350927482752

$$$$

          11280715422D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -0.5708   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2125   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4833   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3375   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1208   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1208   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    0.4583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6792    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6625   -0.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792    2.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1250    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0333   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6625   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 11  3  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 14  2  0     0  0
 24 26  2  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 37  1  0     0  0
 29 34  1  0     0  0
 30 27  1  0     0  0
 31 12  1  0     0  0
 32 29  1  0     0  0
 33 35  1  0     0  0
 34 36  2  0     0  0
 35 30  2  0     0  0
 36 30  1  0     0  0
 37 21  1  0     0  0
 38 28  1  0     0  0
 39 28  1  0     0  0
 40 31  1  0     0  0
 41 40  1  0     0  0
 12  8  1  0     0  0
 17  4  1  0     0  0
 19 15  2  0     0  0
 29 33  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.19382002601611

><pIC50 value against TTDS00249>
7.10790539730952

$$$$

  SciTegic          2D

 43 47  0  0  0  0            999 V2000
   -2.7872   -5.4111    0.0000 C   0  0
   -3.5408   -5.0755    0.0000 S   0  0
   -4.2945   -4.7399    0.0000 O   0  0
   -3.8764   -5.8292    0.0000 O   0  0
   -3.2053   -4.3218    0.0000 C   0  0
   -2.3848   -4.2356    0.0000 C   0  0
   -2.0492   -3.4819    0.0000 N   0  0
   -1.2288   -3.3957    0.0000 C   0  0
   -0.8932   -2.6420    0.0000 C   0  0
   -1.3057   -1.9275    0.0000 C   0  0
   -0.7537   -1.3144    0.0000 C   0  0
    0.0000   -1.6500    0.0000 C   0  0
   -0.0862   -2.4705    0.0000 O   0  0
    0.7145   -1.2375    0.0000 C   0  0
    0.7145   -0.4125    0.0000 C   0  0
    1.4289    0.0000    0.0000 C   0  0
    2.1434   -0.4125    0.0000 C   0  0
    2.8579    0.0000    0.0000 N   0  0
    3.5724   -0.4125    0.0000 C   0  0
    3.5724   -1.2375    0.0000 N   0  0
    2.8579   -1.6500    0.0000 C   0  0
    2.8579   -2.4750    0.0000 N   0  0
    2.1434   -2.8875    0.0000 C   0  0
    1.4289   -2.4750    0.0000 C   0  0
    0.7145   -2.8875    0.0000 C   0  0
    0.7145   -3.7125    0.0000 C   0  0
    0.0000   -4.1250    0.0000 O   0  0
    0.0000   -4.9500    0.0000 C   0  0
   -0.7145   -5.3625    0.0000 C   0  0
   -0.7145   -6.1875    0.0000 C   0  0
   -1.4289   -6.6000    0.0000 C   0  0
   -2.1434   -6.1875    0.0000 C   0  0
   -2.1434   -5.3625    0.0000 C   0  0
   -2.8579   -4.9500    0.0000 F   0  0
   -1.4289   -4.9500    0.0000 C   0  0
    1.4289   -4.1250    0.0000 C   0  0
    2.1434   -3.7125    0.0000 C   0  0
    1.4289   -4.9500    0.0000 C   0  0
    1.4289   -5.7750    0.0000 F   0  0
    2.2539   -4.9500    0.0000 F   0  0
    0.6039   -4.9500    0.0000 F   0  0
    2.1434   -1.2375    0.0000 C   0  0
    1.4289   -1.6500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29 35  1  0
 26 36  1  0
 36 37  2  0
 23 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 21 42  1  0
 17 42  1  0
 42 43  2  0
 14 43  1  0
M  END

><pIC50 value against TTDR00538>
7.09691001300806

><pIC50 value against TTDS00249>
6.65757731917779

$$$$

  SciTegic05161214222D

 25 28  0  0  0  0            999 V2000
    3.1277   -5.9041    0.0000 C   0  0
    3.1266   -6.7315    0.0000 C   0  0
    3.8414   -7.1444    0.0000 C   0  0
    4.5578   -6.7310    0.0000 C   0  0
    4.5550   -5.9005    0.0000 C   0  0
    3.8396   -5.4914    0.0000 C   0  0
    5.2694   -7.1450    0.0000 C   0  0
    5.2416   -7.9699    0.0000 N   0  0
    6.0174   -8.2507    0.0000 N   0  0
    6.5242   -7.5996    0.0000 C   0  0
    6.0615   -6.9166    0.0000 C   0  0
    7.3477   -7.6253    0.0000 C   0  0
    7.7357   -8.3546    0.0000 C   0  0
    8.5595   -8.3821    0.0000 C   0  0
    8.9962   -7.6812    0.0000 C   0  0
    8.6032   -6.9509    0.0000 C   0  0
    7.7806   -6.9270    0.0000 C   0  0
    6.2415   -9.0448    0.0000 C   0  0
    5.7348   -9.6958    0.0000 N   0  0
    6.1973  -10.3790    0.0000 C   0  0
    6.9900  -10.1501    0.0000 C   0  0
    7.0172   -9.3256    0.0000 S   0  0
    5.9166  -11.1547    0.0000 O   0  0
    2.4132   -5.4918    0.0000 C   0  0
    9.8208   -7.7073    0.0000 C   0  0
  6  1  1  0
 12 13  2  0
  7  8  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
 18 19  2  0
  4  5  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 18  1  0
 11  7  1  0
 20 23  2  0
  4  7  1  0
  1 24  1  0
  5  6  2  0
 15 25  1  0
M  END

><pIC50 value against TTDR00538>
5.93554201077308

><pIC50 value against TTDS00249>
5.59859945921846

$$$$

          11280715132D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.3042   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -2.4292    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.6167   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 12  2  0     0  0
 15  5  2  0     0  0
 16 13  2  0     0  0
 17  6  2  0     0  0
 18 14  1  0     0  0
 19 11  2  0     0  0
 20 18  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 16  1  0     0  0
 24 12  1  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
  8  6  1  0     0  0
 17 19  1  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.94615357314775

><pIC50 value against TTDS00249>
5.05394093961488

$$$$

  CDK    9/16/09,9:54

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

><pIC50 value against TTDR00538>
5.33724216831843

><pIC50 value against TTDS00249>
5.11350927482752

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    0.9942  -17.1802    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7135  -16.7668    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7104  -15.9358    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9922  -15.5270    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2813  -16.7673    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2827  -15.9382    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5051  -15.6800    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9939  -16.3507    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5076  -17.0222    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9015  -14.9565    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7262  -14.9380    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1226  -14.2146    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9474  -14.1961    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3475  -13.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1686  -13.4505    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6008  -14.1536    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2057  -14.8789    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3784  -14.9010    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4254  -14.1319    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9891  -14.7021    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7018  -14.2868    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4156  -14.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1279  -14.2854    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1251  -13.4596    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4041  -13.0501    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6947  -13.4670    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8374  -13.0434    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5539  -13.4521    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5582  -14.2771    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8432  -14.6889    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8471  -15.5131    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5643  -15.9226    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2788  -15.5020    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2714  -14.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3980  -12.2252    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
  4 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  1  1  0     0  0
 24 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  3  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 13 18  1  0     0  0
 25 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.74472749489669

><pIC50 value against TTDS00249>
8.30102999566398

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -1.5654   -2.8789    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5654   -1.5449    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0524   -2.2119    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8215   -0.7591    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7839   -1.8010    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7839   -2.6228    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0665   -3.0379    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6465   -2.6228    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6465   -1.8010    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0665   -1.3859    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0665   -0.5641    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6465   -0.1491    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3596   -0.5641    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3596    1.0878    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6465    0.6727    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0726    0.6727    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0726   -0.1491    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8585   -0.4052    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3413    0.2618    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8585    0.9288    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1104    1.7146    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9251    1.8429    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4473    1.2032    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2621    1.3316    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5547    2.0997    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0367    2.7396    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2220    2.6112    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7800    0.6918    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6286   -0.5874    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8825    0.1962    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6856    0.3691    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2412   -0.2414    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9880   -1.0277    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1791   -1.2035    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9364    1.1517    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 16 14  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 24 28  1  0     0  0
  4 29  1  0     0  0
 29 30  1  0     0  0
  1  6  1  0     0  0
  5  2  2  0     0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  2  4  1  0     0  0
 31 35  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.45593195564972

><pIC50 value against TTDS00249>
6.69897000433602

$$$$

  CDK    9/16/09,9:20

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.4696  -14.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4685  -15.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1842  -16.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9017  -15.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8989  -14.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824  -14.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6128  -14.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3299  -14.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4225  -15.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2307  -15.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0826  -14.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6367  -15.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4401  -14.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6904  -14.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1355  -13.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3341  -13.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8113  -16.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7526  -16.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7540  -14.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7538  -13.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386  -14.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1840  -16.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4685  -17.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8995  -17.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11  8  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  9 17  2  0  0  0  0 
  2 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
  3 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.39794000867204

><pIC50 value against TTDS00249>
5.15490195998574

$$$$

  CDK    9/16/09,10:0

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.6652   -1.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6639   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3769   -2.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3750   -0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3711   -0.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6547    0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6551    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9396    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2326    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9487   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7971    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0802    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0800    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639    2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6508    2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6584    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3751    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9479    1.0558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5215   -0.1591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0936   -1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0941   -2.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8822   -2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3686   -1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8813   -1.1137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1959   -1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6813   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4658   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4652   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6804   -1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 23  2  0  0  0  0 
 14 15  2  0  0  0  0 
  6  7  2  0  0  0  0 
 15 16  1  0  0  0  0 
  1  2  2  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 22  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
  9 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 25 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
8

><pIC50 value against TTDS00249>
6.14935376481693

$$$$

          11280715502D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    9.6277   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6266   -1.2148    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3414   -1.6277    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3396    0.0253    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0550   -0.3838    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0557   -1.2107    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7710   -1.6216    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4861   -1.2069    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4813   -0.3769    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7654    0.0303    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7610    0.8553    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4733    1.2716    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1890    0.8574    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9007    1.2730    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8968    2.0989    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1751    2.5074    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4663    2.0894    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9132    0.0249    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1988   -0.3878    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4842    0.0245    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1990   -1.2128    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6085    2.5161    0.0000 F   0  0  0  0  0  0           0  0  0
   13.1679    3.3324    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0516    0.8490    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0505    1.6740    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3355    2.0855    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
 10  5  1  0     0  0
 20 22  3  0     0  0
 15 23  1  0     0  0
 10 11  1  0     0  0
 16 24  1  0     0  0
  2  3  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.76955107862173

><pIC50 value against TTDS00249>
8.42021640338319

$$$$

          05080814032D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    5.2598  -19.8979    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1974  -18.5619    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7434  -19.2526    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9946  -18.7804    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0318  -19.6073    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7652  -19.9867    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4619  -19.5404    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4205  -18.7107    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6868  -18.3350    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9061  -17.7900    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6461  -17.5109    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3393  -17.0637    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0741  -17.4448    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9877  -15.7968    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2979  -16.2457    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7284  -16.1739    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7639  -16.9955    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5563  -17.2156    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0105  -16.5302    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4988  -15.8864    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7197  -15.0914    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5186  -14.8852    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0951  -15.4748    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8933  -15.2692    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1149  -14.4735    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5319  -13.8835    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7359  -14.0923    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4710  -15.8583    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0919  -17.6562    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8006  -16.8843    0.0000 C   0  0  0  0  0  0           0  0  0
 16 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.46852108295774

><pIC50 value against TTDS00249>
6.3767507096021

$$$$

  SciTegic01161211252D

 62 66  0  0  0  0            999 V2000
    1.0868   -2.2491    0.0000 C   0  0
    0.3743   -2.2491    0.0000 C   0  0
    0.1550   -2.9249    0.0000 C   0  0
    0.7326   -3.3491    0.0000 O   0  0
    1.3102   -2.9249    0.0000 C   0  0
    1.9277   -3.2833    0.0000 C   0  0
    1.9265   -3.9982    0.0000 C   0  0
    2.5456   -4.3527    0.0000 C   0  0
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    3.1550   -3.2796    0.0000 C   0  0
    3.1560   -3.9945    0.0000 C   0  0
    3.7753   -4.3474    0.0000 N   0  0
    4.3937   -3.9906    0.0000 C   0  0
    4.3892   -3.2730    0.0000 N   0  0
    3.7696   -2.9192    0.0000 C   0  0
    3.7655   -2.2067    0.0000 N   0  0
    4.3809   -1.8489    0.0000 C   0  0
    4.9972   -2.2020    0.0000 C   0  0
    5.6123   -1.8449    0.0000 C   0  0
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    4.9845   -0.7771    0.0000 C   0  0
    4.3719   -1.1404    0.0000 C   0  0
    6.2235   -0.7689    0.0000 O   0  0
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    4.9779   -0.0646    0.0000 Cl  0  0
    8.0729   -1.1160    0.0000 C   0  0
    8.6874   -0.7539    0.0000 C   0  0
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    8.0583    0.3089    0.0000 C   0  0
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    9.3074   -1.1081    0.0000 F   0  0
   -0.4666   -3.2750    0.0000 C   0  0
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   -1.6976   -3.2591    0.0000 C   0  0
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   -2.9327   -3.2432    0.0000 S   0  0
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   -3.2958   -3.8541    0.0000 O   0  0
    8.2944   -3.3583    0.0000 C   0  0
    8.2932   -4.0690    0.0000 C   0  0
    8.9081   -4.4235    0.0000 C   0  0
    9.5203   -4.0685    0.0000 C   0  0
    9.5175   -3.3547    0.0000 C   0  0
    8.9063   -3.0039    0.0000 C   0  0
   10.1297   -2.9985    0.0000 S   0  0
   10.7443   -3.3506    0.0000 O   0  0
   10.4792   -2.3792    0.0000 O   0  0
    9.7708   -2.3792    0.0000 O   0  0
    7.6796   -4.4228    0.0000 C   0  0
   11.6319   -3.3583    0.0000 C   0  0
   11.6307   -4.0690    0.0000 C   0  0
   12.2456   -4.4235    0.0000 C   0  0
   12.8578   -4.0685    0.0000 C   0  0
   12.8550   -3.3547    0.0000 C   0  0
   12.2438   -3.0039    0.0000 C   0  0
   13.4672   -2.9985    0.0000 S   0  0
   14.0818   -3.3506    0.0000 O   0  0
   13.8167   -2.3792    0.0000 O   0  0
   13.1083   -2.3792    0.0000 O   0  0
   11.0171   -4.4228    0.0000 C   0  0
 16 17  1  0
 37 39  2  0
 37 40  2  0
 17 18  2  0
  7  8  1  0
 18 19  1  0
  8 11  2  0
 19 20  2  0
 20 21  1  0
 10  9  2  0
 21 22  2  0
 22 17  1  0
  9  6  1  0
 20 23  1  0
  1  2  1  0
 23 24  1  0
  2  3  2  0
 24 25  1  0
 10 11  1  0
 21 26  1  0
  3  4  1  0
 25 27  2  0
 11 12  1  0
 27 28  1  0
  4  5  1  0
 28 29  2  0
 12 13  2  0
 29 30  1  0
  5  1  2  0
 30 31  2  0
 31 25  1  0
 13 14  1  0
 28 32  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 47 50  2  0
 42 51  1  0
  6  5  1  0
  3 33  1  0
 14 15  2  0
 33 34  1  0
 15 10  1  0
 34 35  1  0
 35 36  1  0
 15 16  1  0
 36 37  1  0
  6  7  2  0
 37 38  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 56 58  1  0
 58 59  1  0
 58 60  2  0
 58 61  2  0
 53 62  1  0
M  END

><pIC50 value against TTDR00538>
8

><pIC50 value against TTDS00249>
8.04575749056067

$$$$

  SciTegic04151115542D

 25 28  0  0  0  0            999 V2000
   19.7178   -2.3832    0.0000 N   0  0
   20.4334   -1.9703    0.0000 C   0  0
   20.4306   -1.1408    0.0000 N   0  0
   19.7160   -0.7321    0.0000 C   0  0
   19.0039   -1.9708    0.0000 N   0  0
   19.0005   -1.1429    0.0000 C   0  0
   18.2127   -0.8900    0.0000 C   0  0
   17.7281   -1.5620    0.0000 C   0  0
   18.2175   -2.2297    0.0000 C   0  0
   19.7153    0.0919    0.0000 N   0  0
   20.4287    0.5045    0.0000 C   0  0
   17.8094   -0.1715    0.0000 C   0  0
   16.9839   -0.1665    0.0000 N   0  0
   16.5767    0.5528    0.0000 C   0  0
   15.7548    0.5598    0.0000 C   0  0
   15.3338   -0.1507    0.0000 C   0  0
   15.7410   -0.8700    0.0000 C   0  0
   16.5691   -0.8787    0.0000 C   0  0
   14.5098   -0.1425    0.0000 N   0  0
   21.1398    0.0927    0.0000 C   0  0
   21.8527    0.5046    0.0000 C   0  0
   21.8524    1.3295    0.0000 C   0  0
   21.1334    1.7407    0.0000 C   0  0
   20.4236    1.3265    0.0000 C   0  0
   22.5651    1.7430    0.0000 C   0  0
  7 12  1  0
  5  1  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 11 20  2  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 11  1  0
  1  2  2  0
 22 25  1  0
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00249>
8.22184874961636

$$$$

  CDK    6/4/10,11:42

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.7402   -9.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7391  -10.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4539  -10.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1703  -10.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1675   -9.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4521   -9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855  -10.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5993  -10.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3144  -10.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283  -10.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8074  -10.5866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2956   -9.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8139   -9.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0281   -9.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0726   -8.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8804   -9.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0243  -10.7434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.4496   -8.2664    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  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 10  2  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
  5 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2 17  1  0  0  0  0 
  6 18  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.90657831483776

><pIC50 value against TTDS00249>
5.42829116819131

$$$$

  SciTegic01161211242D

 40 45  0  0  0  0            999 V2000
    1.5951  -10.3869    0.0000 N   0  0
    2.2865   -9.9445    0.0000 C   0  0
    2.2465   -9.1205    0.0000 N   0  0
    1.5151   -8.7388    0.0000 C   0  0
    0.8642  -10.0136    0.0000 C   0  0
    0.8240   -9.1850    0.0000 C   0  0
    0.0235   -8.9671    0.0000 C   0  0
   -0.4311   -9.6611    0.0000 C   0  0
    0.0885  -10.3078    0.0000 N   0  0
    1.4771   -7.9147    0.0000 N   0  0
    2.1718   -7.4697    0.0000 C   0  0
    2.9025   -7.8512    0.0000 C   0  0
    2.8214   -6.2032    0.0000 C   0  0
    2.1302   -6.6497    0.0000 C   0  0
    3.5591   -6.5819    0.0000 C   0  0
    3.5964   -7.4051    0.0000 C   0  0
    4.3909   -7.6241    0.0000 C   0  0
    4.8446   -6.9361    0.0000 N   0  0
    4.3305   -6.2921    0.0000 N   0  0
    4.5497   -5.4968    0.0000 C   0  0
    5.3481   -5.2889    0.0000 C   0  0
    5.9276   -5.8799    0.0000 C   0  0
    6.7254   -5.6725    0.0000 C   0  0
    6.9452   -4.8764    0.0000 C   0  0
    6.3611   -4.2878    0.0000 C   0  0
    5.5656   -4.4982    0.0000 C   0  0
   -1.2551   -9.7011    0.0000 N   0  0
   -1.6325  -10.4348    0.0000 C   0  0
   -2.4565  -10.4748    0.0000 O   0  0
   -1.1858  -11.1284    0.0000 O   0  0
   -0.2691   -8.1957    0.0000 C   0  0
    0.2526   -7.5566    0.0000 C   0  0
   -2.8339  -11.2084    0.0000 C   0  0
   -3.6579  -11.2484    0.0000 C   0  0
   -4.0353  -11.9820    0.0000 N   0  0
   -4.8566  -12.0172    0.0000 C   0  0
   -5.2341  -12.7467    0.0000 C   0  0
   -4.7908  -13.4429    0.0000 N   0  0
   -3.9657  -13.4049    0.0000 C   0  0
   -3.5839  -12.6706    0.0000 C   0  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  3  4  2  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
 12 16  1  0
  8 27  1  0
  6  4  1  0
 27 28  1  0
 15 13  1  0
 28 29  1  0
  5  1  1  0
 28 30  2  0
 13 14  2  0
  7 31  1  0
 14 11  1  0
 31 32  1  0
 15 16  2  0
 29 33  1  0
  1  2  2  0
 33 34  1  0
  2  3  1  0
 34 35  1  0
 35 36  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END

><pIC50 value against TTDR00538>
7.67778070526608

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  SciTegic04151115542D

 39 43  0  0  0  0            999 V2000
   -2.0806   -6.1333    0.0000 C   0  0
   -2.0818   -6.9607    0.0000 C   0  0
   -1.3669   -7.3735    0.0000 C   0  0
   -1.3687   -5.7205    0.0000 C   0  0
   -0.6534   -6.1297    0.0000 C   0  0
   -0.6526   -6.9565    0.0000 C   0  0
    0.0627   -7.3675    0.0000 N   0  0
    0.7777   -6.9527    0.0000 C   0  0
    0.7730   -6.1227    0.0000 N   0  0
    0.0571   -5.7155    0.0000 C   0  0
    0.0527   -4.8905    0.0000 N   0  0
    0.7650   -4.4742    0.0000 C   0  0
    1.4770   -4.8864    0.0000 C   0  0
    2.1888   -4.4708    0.0000 C   0  0
    2.1849   -3.6449    0.0000 C   0  0
    1.4632   -3.2364    0.0000 C   0  0
    0.7544   -3.6543    0.0000 C   0  0
    2.9052   -4.8798    0.0000 Cl  0  0
    2.8966   -3.2277    0.0000 O   0  0
    3.6138   -3.6354    0.0000 C   0  0
    4.3255   -3.2182    0.0000 C   0  0
    5.0407   -3.6286    0.0000 C   0  0
    5.7519   -3.2120    0.0000 C   0  0
    5.7469   -2.3862    0.0000 C   0  0
    5.0247   -1.9786    0.0000 C   0  0
    4.3164   -2.3975    0.0000 C   0  0
    6.4689   -3.6201    0.0000 F   0  0
   -2.7931   -5.7211    0.0000 C   0  0
   -2.7919   -4.8950    0.0000 C   0  0
   -3.5057   -4.4828    0.0000 C   0  0
   -4.2210   -4.8955    0.0000 C   0  0
   -4.2182   -5.7248    0.0000 C   0  0
   -3.5038   -6.1333    0.0000 C   0  0
   -4.9361   -4.4841    0.0000 C   0  0
   -4.9374   -3.6591    0.0000 C   0  0
   -5.6525   -3.2477    0.0000 C   0  0
   -5.6538   -2.4227    0.0000 O   0  0
   -6.3670   -3.6614    0.0000 N   0  0
   -7.0852   -3.2500    0.0000 O   0  0
  8  9  1  0
 15 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 12 13  2  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 28  1  0
  1 28  1  0
 15 16  1  0
 31 34  1  0
  7  8  2  0
 34 35  2  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  2  0
  5  4  2  0
 36 38  1  0
 14 18  1  0
 38 39  1  0
M  END

><pIC50 value against TTDR00538>
7.74472749489669

><pIC50 value against TTDS00249>
7.92081875395237

$$$$

  SciTegic          2D

 35 38  0  0  0  0            999 V2000
   -3.5724    6.1875    0.0000 C   0  0
   -3.5724    5.3625    0.0000 N   0  0
   -4.2868    4.9500    0.0000 C   0  0
   -5.0013    5.3625    0.0000 O   0  0
   -4.2868    4.1250    0.0000 C   0  0
   -3.5724    3.7125    0.0000 C   0  0
   -3.5724    2.8875    0.0000 C   0  0
   -4.2868    2.4750    0.0000 C   0  0
   -5.0013    2.8875    0.0000 C   0  0
   -5.0013    3.7125    0.0000 C   0  0
   -5.7158    2.4750    0.0000 C   0  0
   -6.4302    2.0625    0.0000 C   0  0
   -7.1447    1.6500    0.0000 C   0  0
   -7.8592    2.0625    0.0000 C   0  0
   -8.5737    1.6500    0.0000 N   0  0
   -8.5737    0.8250    0.0000 C   0  0
   -7.8592    0.4125    0.0000 N   0  0
   -7.1447    0.8250    0.0000 C   0  0
   -6.4302    0.4125    0.0000 N   0  0
   -6.4302   -0.4125    0.0000 C   0  0
   -5.7158   -0.8250    0.0000 C   0  0
   -5.7158   -1.6500    0.0000 C   0  0
   -6.4302   -2.0625    0.0000 C   0  0
   -6.4302   -2.8875    0.0000 O   0  0
   -5.7158   -3.3000    0.0000 C   0  0
   -5.0013   -2.8875    0.0000 C   0  0
   -5.0013   -2.0625    0.0000 C   0  0
   -4.2868   -1.6500    0.0000 C   0  0
   -3.5724   -2.0625    0.0000 C   0  0
   -3.5724   -2.8875    0.0000 C   0  0
   -2.8579   -3.3000    0.0000 F   0  0
   -4.2868   -3.3000    0.0000 C   0  0
   -7.1447   -1.6500    0.0000 C   0  0
   -7.8592   -2.0625    0.0000 Cl  0  0
   -7.1447   -0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 26 32  1  0
 23 33  1  0
 33 34  1  0
 33 35  2  0
 20 35  1  0
M  END

><pIC50 value against TTDR00538>
7.10237290870956

><pIC50 value against TTDS00249>
7.49485002168009

$$$$

  SciTegic06011109532D

 38 41  0  0  0  0            999 V2000
    0.4704  -19.2901    0.0000 C   0  0
    0.4712  -20.1190    0.0000 C   0  0
    1.1889  -20.5290    0.0000 N   0  0
    1.9064  -20.1152    0.0000 C   0  0
    1.9016  -19.2832    0.0000 N   0  0
    1.1833  -18.8728    0.0000 C   0  0
    1.1790  -18.0457    0.0000 N   0  0
    1.8936  -17.6304    0.0000 C   0  0
    2.6080  -18.0416    0.0000 C   0  0
    3.3222  -17.6270    0.0000 C   0  0
    3.3183  -16.7990    0.0000 C   0  0
    2.5943  -16.3873    0.0000 C   0  0
    1.8830  -16.8084    0.0000 C   0  0
    4.0411  -18.0350    0.0000 Cl  0  0
    4.0324  -16.3786    0.0000 O   0  0
    4.7520  -16.7895    0.0000 C   0  0
    5.4619  -16.3692    0.0000 C   0  0
    6.1795  -16.7827    0.0000 C   0  0
    6.8932  -16.3631    0.0000 C   0  0
    6.8881  -15.5351    0.0000 C   0  0
    6.1635  -15.1285    0.0000 C   0  0
    5.4529  -15.5464    0.0000 C   0  0
    7.6125  -16.7743    0.0000 F   0  0
   -0.2403  -20.5325    0.0000 C   0  0
   -0.2437  -18.8811    0.0000 C   0  0
   -0.9549  -19.2950    0.0000 C   0  0
   -1.6691  -18.8860    0.0000 C   0  0
   -0.9833  -20.0867    0.0000 C   0  0
   -1.6718  -18.0630    0.0000 O   0  0
   -2.3803  -19.3000    0.0000 N   0  0
   -3.0944  -18.8910    0.0000 C   0  0
   -3.8057  -19.3048    0.0000 C   0  0
   -4.5199  -18.8959    0.0000 N   0  0
   -4.5228  -18.0732    0.0000 C   0  0
   -5.2328  -17.6642    0.0000 C   0  0
   -5.9465  -18.0747    0.0000 O   0  0
   -5.9456  -18.8987    0.0000 C   0  0
   -5.2310  -19.3121    0.0000 C   0  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 19 23  1  0
  5  6  2  0
  2 24  1  0
 11 12  1  0
  1 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 26 28  1  0
  1  2  2  0
 27 29  2  0
 10 14  1  0
 27 30  1  0
  6  7  1  0
 30 31  1  0
 11 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END

><pIC50 value against TTDR00538>
7.55284196865778

><pIC50 value against TTDS00249>
7.09151498112135

$$$$

  SciTegic01161211263D

 45 51  0  0  0  0            999 V2000
   -3.4764   -2.7541    0.0000 N   0  0
   -3.4776   -3.5815    0.0000 C   0  0
   -2.7628   -3.9944    0.0000 N   0  0
   -2.7646   -2.3414    0.0000 C   0  0
   -2.0492   -2.7505    0.0000 C   0  0
   -2.0443   -3.5815    0.0000 C   0  0
   -1.2524   -3.8337    0.0000 N   0  0
   -0.7679   -3.1585    0.0000 N   0  0
   -1.2603   -2.4891    0.0000 C   0  0
   -2.7670   -1.5164    0.0000 N   0  0
   -1.0122   -1.7075    0.0000 C   0  0
   -0.2048   -1.5323    0.0000 C   0  0
   -1.3199   -0.3160    0.0000 C   0  0
   -1.5665   -1.1011    0.0000 C   0  0
   -0.9952   -4.6146    0.0000 C   0  0  2  0  0  0
   -1.5457   -5.2303    0.0000 C   0  0
   -1.2892   -6.0106    0.0000 C   0  0
   -0.4818   -6.1817    0.0000 C   0  0  2  0  0  0
    0.0688   -5.5660    0.0000 C   0  0
   -0.1881   -4.7792    0.0000 C   0  0
   -0.2260   -6.9602    0.0000 N   0  0
   -0.7789   -7.5739    0.0000 C   0  0
   -0.5254   -8.3551    0.0000 C   0  0
    0.2814   -8.5293    0.0000 N   0  0
    0.8343   -7.9157    0.0000 C   0  0
    0.5804   -7.1279    0.0000 C   0  0
   -0.5103   -0.1362    0.0000 C   0  0
    0.0402   -0.7460    0.0000 C   0  0
    0.7903   -0.4109    0.0000 N   0  0
    0.7034    0.4061    0.0000 C   0  0
   -0.1005    0.5757    0.0000 N   0  0
    1.3157    0.9590    0.0000 C   0  0
    2.1007    0.7052    0.0000 C   0  0
    2.2695   -0.1002    0.0000 C   0  0
    3.0537   -0.3542    0.0000 C   0  0
    3.6669    0.1990    0.0000 C   0  0
    3.4908    1.0093    0.0000 C   0  0
    2.7069    1.2595    0.0000 C   0  0
    2.5301    2.0653    0.0000 O   0  0
    3.1396    2.6213    0.0000 C   0  0
    0.5350   -9.3143    0.0000 C   0  0
   -0.0181   -9.9265    0.0000 O   0  0
    1.3416   -9.4873    0.0000 O   0  0
   -0.8248   -9.7535    0.0000 C   0  0
   -1.3779  -10.3657    0.0000 C   0  0
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
 16 17  1  0
 24 41  1  0
 17 18  1  0
 41 42  1  0
 18 19  1  0
 41 43  2  0
 19 20  1  0
 42 44  1  0
 15  7  1  6
 44 45  1  0
M  END

><pIC50 value against TTDR00538>
6.2839966563652

><pIC50 value against TTDS00249>
6.56863623584101

$$$$

          08180812472D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   15.1842  -16.6571    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1830  -17.4848    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8960  -17.8978    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6154  -17.4843    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6122  -16.6532    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8940  -16.2444    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3248  -16.2371    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8901  -15.4193    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6028  -15.0034    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5989  -14.1783    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3115  -13.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4694  -16.2453    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7552  -16.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0415  -16.2444    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0480  -17.8946    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7586  -17.4798    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3281  -17.4829    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3235  -16.6591    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5387  -16.4087    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0581  -17.0778    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5460  -17.7415    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1281  -18.4541    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3030  -18.4487    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8992  -17.7301    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0749  -17.7242    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6568  -18.4366    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0691  -19.1562    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8921  -19.1584    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14 18  1  0     0  0
  5  7  1  0     0  0
 17 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 18  2  0     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  1 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.35654732351381

><pIC50 value against TTDS00249>
7.65757731917779

$$$$

  SciTegic          2D

 39 43  0  0  1  0            999 V2000
   -5.9330   -1.4092    0.0000 C   0  0
   -5.1793   -1.7447    0.0000 N   0  0
   -5.0931   -2.5652    0.0000 C   0  0
   -4.5119   -1.2598    0.0000 C   0  0
   -4.5981   -0.4393    0.0000 O   0  0
   -3.7582   -1.5954    0.0000 O   0  0
   -3.0907   -1.1104    0.0000 C   0  0  1  0  0  0
   -3.0907   -0.2854    0.0000 C   0  0
   -2.3061   -0.0305    0.0000 N   0  0
   -1.8212   -0.6979    0.0000 C   0  0  1  0  0  0
   -2.3061   -1.3654    0.0000 C   0  0
   -0.9962   -0.6979    0.0000 C   0  0
   -0.1712   -0.6979    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 C   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 N   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 N   0  0
    2.6378   -1.5229    0.0000 C   0  0
    2.6378   -2.3479    0.0000 N   0  0
    1.9233   -2.7604    0.0000 C   0  0
    1.9233   -3.5854    0.0000 C   0  0
    1.2089   -3.9979    0.0000 C   0  0
    0.4944   -3.5854    0.0000 C   0  0
   -0.2201   -3.9979    0.0000 O   0  0
   -0.2201   -4.8229    0.0000 C   0  0
    0.4944   -5.2354    0.0000 C   0  0
    1.2089   -4.8229    0.0000 C   0  0
    1.9233   -5.2354    0.0000 C   0  0
    1.9233   -6.0604    0.0000 C   0  0
    1.2089   -6.4729    0.0000 C   0  0
    1.2089   -7.2979    0.0000 F   0  0
    0.4944   -6.0604    0.0000 C   0  0
    0.4944   -2.7604    0.0000 C   0  0
   -0.2201   -2.3479    0.0000 Cl  0  0
    1.2089   -2.3479    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 10 12  1  6
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 28 34  1  0
 25 35  1  0
 35 36  1  0
 35 37  2  0
 22 37  1  0
 20 38  2  0
 16 38  1  0
 38 39  1  0
 14 39  1  0
M  END

><pIC50 value against TTDR00538>
7.55284196865778

><pIC50 value against TTDS00249>
8

$$$$
