
          11280714582D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   10.6542   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5500   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -4.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7167   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -4.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4625   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6792   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -0.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.3500   -3.9750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6000   -7.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3167   -7.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2792   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -7.3542    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  6  2  0     0  0
 13  4  2  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
 17 16  2  0     0  0
 18  1  1  0     0  0
 19 17  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 30  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 27  2  0     0  0
 26 29  2  0     0  0
 27 15  1  0     0  0
 28 14  2  0     0  0
 29 16  1  0     0  0
 30 24  1  0     0  0
 31 22  1  0     0  0
 32 22  1  0     0  0
 33 26  1  0     0  0
 34 32  1  0     0  0
 35 31  1  0     0  0
  6  7  1  0     0  0
  9 10  2  0     0  0
 25 28  1  0     0  0
 19 33  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.76955107862173

><pIC50 value against TTDC00024>
7.52287874528034

$$$$

  CDK    9/16/09,9:48

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.0109  -11.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123  -12.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993  -12.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012  -11.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831  -11.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795  -12.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636  -12.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469  -12.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506  -11.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710  -11.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257  -11.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611  -13.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313  -12.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180  -12.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391  -11.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058  -12.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068  -12.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047  -11.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159  -11.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257  -11.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174  -11.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223  -12.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051  -10.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
  8 15  1  1  0  0  0 
  5  4  2  0  0  0  0 
 14 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 14  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.74472749489669

><pIC50 value against TTDC00024>
5.53760200210104

$$$$

  SciTegic01161211222D

 33 37  0  0  0  0            999 V2000
    7.2542   -4.6875    0.0000 N   0  0
    7.9667   -3.4375    0.0000 C   0  0
    6.5417   -4.2750    0.0000 C   0  0
    7.9667   -4.2667    0.0000 C   0  0
    5.8250   -4.6917    0.0000 N   0  0
    6.5417   -3.4500    0.0000 C   0  0
    7.2500   -3.0292    0.0000 C   0  0
    8.6792   -3.0167    0.0000 C   0  0
    5.1125   -4.2792    0.0000 C   0  0
    5.1125   -3.4500    0.0000 N   0  0
    1.5292   -3.0375    0.0000 N   0  0
    5.8250   -3.0375    0.0000 C   0  0
    4.3917   -4.6875    0.0000 N   0  0
    8.6875   -4.6792    0.0000 O   0  0
    2.2417   -3.4417    0.0000 C   0  0
    9.3917   -3.4292    0.0000 C   0  0
    8.6667   -2.2000    0.0000 C   0  0
    0.1042   -2.2042    0.0000 O   0  0
    2.9625   -3.0292    0.0000 C   0  0
    2.2500   -4.2792    0.0000 C   0  0
    7.2542   -5.5125    0.0000 C   0  0
    3.6792   -4.2750    0.0000 C   0  0
    9.4000   -4.2542    0.0000 Cl  0  0
    7.9542   -1.7917    0.0000 Cl  0  0
    2.9667   -4.6875    0.0000 C   0  0
    3.6792   -3.4417    0.0000 C   0  0
    0.8167   -3.4500    0.0000 C   0  0
    1.5292   -2.2042    0.0000 C   0  0
   10.1000   -2.1875    0.0000 C   0  0
   10.1042   -3.0125    0.0000 C   0  0
    9.3792   -1.7792    0.0000 C   0  0
    0.8167   -1.7917    0.0000 C   0  0
    0.1042   -3.0292    0.0000 C   0  0
  2  4  1  0
  3  1  1  0
  4  1  1  0
  5  3  2  0
  6  3  1  0
  7  2  2  0
  8  2  1  0
  9  5  1  0
 10 12  1  0
 11 15  1  0
 12  6  2  0
 13  9  1  0
 14  4  2  0
 15 19  1  0
 16  8  2  0
 17  8  1  0
 18 32  1  0
 19 26  2  0
 20 25  1  0
 21  1  1  0
 22 13  1  0
 23 16  1  0
 24 17  1  0
 25 22  2  0
 26 22  1  0
 27 11  1  0
 28 11  1  0
 29 31  1  0
 30 16  1  0
 31 17  2  0
 32 28  1  0
 33 27  1  0
  6  7  1  0
  9 10  2  0
 30 29  2  0
 20 15  2  0
 33 18  1  0
M  END

><pIC50 value against TTDS00247>
8.09691001300806

><pIC50 value against TTDC00024>
7.00524305541237

$$$$

          11280715182D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    4.8417   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9917   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1375   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -0.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2750   -2.5792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9792   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.8375    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 12  1  0     0  0
 10  9  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 10  1  0     0  0
 16  3  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22 15  1  0     0  0
 19 21  1  0     0  0
  3  4  1  0     0  0
  8 10  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.3767507096021

><pIC50 value against TTDC00024>
6.67778070526608

$$$$

          11280714582D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.5042   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3750   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -0.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -8.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3042   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -7.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -1.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3250    1.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -9.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0625   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250    1.5208    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 16  1  0     0  0
 11 13  1  0     0  0
 12 25  1  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  4  2  0     0  0
 16 22  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 29  1  0     0  0
 22 30  2  0     0  0
 23  1  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 26  2  0     0  0
 30 26  1  0     0  0
 31 12  1  0     0  0
 32 34  1  0     0  0
 33 17  1  0     0  0
 34 18  2  0     0  0
  6  7  1  0     0  0
 11  9  2  0     0  0
 33 32  2  0     0  0
 21 16  2  0     0  0
 24 12  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8

><pIC50 value against TTDC00024>
7.55284196865778

$$$$

          11280714582D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.9250   -4.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -4.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8292   -1.0167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.6833   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -7.7792    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16  1  1  0     0  0
 17 15  1  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 22 14  2  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
  7  6  1  0     0  0
  9 10  2  0     0  0
 22 20  1  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.79588001734407

><pIC50 value against TTDC00024>
7.52287874528034

$$$$

          11280715182D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    8.2375   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6667   -4.7542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2292   -2.2667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5167   -2.2792    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.2875    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  7  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 11  2  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  2  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 24  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 18  1  0     0  0
 23 18  1  0     0  0
 24 26  1  0     0  0
 25 15  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 21 19  2  0     0  0
  4  6  1  0     0  0
 10  8  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.3767507096021

><pIC50 value against TTDC00024>
6.76955107862173

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    4.2042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    0.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292    1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5292   -2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5000   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 30  1  0     0  0
 16 25  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20  4  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 24  1  0     0  0
 24 15  1  0     0  0
 25 26  1  0     0  0
 26 15  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 16  1  0     0  0
 32 27  1  0     0  0
 33 35  1  0     0  0
 34 19  1  0     0  0
 35 31  1  0     0  0
 36 28  1  0     0  0
 37 29  1  0     0  0
 11 10  2  0     0  0
 36 37  1  0     0  0
  9 12  1  0     0  0
 21 22  1  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.52287874528034

><pIC50 value against TTDC00024>
6.22184874961636

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.9542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -2.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3792   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8792    2.4458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7125   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7458   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 30  1  0     0  0
 16 24  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20  4  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 25  1  0     0  0
 24 26  1  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
 32 16  1  0     0  0
 33 19  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 11 10  2  0     0  0
 34 35  1  0     0  0
  9 12  1  0     0  0
 21 22  1  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.15490195998574

><pIC50 value against TTDC00024>
5.92081875395237

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.3167   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -2.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125    0.9583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3875   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    2.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 30  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 13  2  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 23  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 18  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 11 10  2  0     0  0
 34 35  1  0     0  0
  9 12  1  0     0  0
 20 21  1  0     0  0
 26 22  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.30102999566398

><pIC50 value against TTDC00024>
5.46852108295775

$$$$

          11280714582D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   10.6917   -4.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5000   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   13.4042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4000   -4.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.6000   -0.9625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.2792    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13 21  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17 30  1  0     0  0
 18  1  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 28  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 26  1  0     0  0
 26 15  2  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
  7  6  1  0     0  0
  9 10  2  0     0  0
 25 27  2  0     0  0
 29 17  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.27572413039921

><pIC50 value against TTDC00024>
5.89962945488244

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -3.9594   -0.9582    0.0000 C   0  0
   -3.9605   -1.7855    0.0000 C   0  0
   -3.2458   -2.1983    0.0000 C   0  0
   -2.5294   -1.7850    0.0000 C   0  0
   -2.5322   -0.9546    0.0000 C   0  0
   -3.2476   -0.5454    0.0000 C   0  0
   -1.8143   -2.1964    0.0000 N   0  0
   -1.1006   -1.7827    0.0000 C   0  0
   -0.3890   -2.1946    0.0000 N   0  0
   -0.3966   -0.5446    0.0000 C   0  0
   -1.1069   -0.9599    0.0000 N   0  0
    0.3235   -0.9558    0.0000 C   0  0
    0.3224   -1.7813    0.0000 C   0  0
    1.0356   -2.1932    0.0000 N   0  0
    1.7503   -1.7807    0.0000 C   0  0
    1.7474   -0.9521    0.0000 C   0  0
    1.0337   -0.5439    0.0000 C   0  0
    1.0354   -3.0181    0.0000 C   0  0
    2.4655   -2.1921    0.0000 O   0  0
    2.4553   -0.5382    0.0000 C   0  0
    3.1716   -0.9497    0.0000 C   0  0
    3.8839   -0.5351    0.0000 C   0  0
    3.8811    0.2907    0.0000 C   0  0
    3.1602    0.7001    0.0000 C   0  0
    2.4508    0.2833    0.0000 C   0  0
    1.7337    0.6910    0.0000 Cl  0  0
    3.1739   -1.7746    0.0000 Cl  0  0
   -4.6752   -2.1974    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  2 28  1  0
M  END

><pIC50 value against TTDS00247>
7.36653154442041

><pIC50 value against TTDC00024>
6.74472749489669

$$$$

          11280715182D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.8792   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -1.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3125   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -1.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8792    1.1458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3458    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    1.4875    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 10  2  0     0  0
 10 12  1  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17  3  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 24  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 27  1  0     0  0
 27 15  2  0     0  0
 28 14  1  0     0  0
 29 25  1  0     0  0
 26 28  2  0     0  0
  3  4  1  0     0  0
  9  8  1  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.74472749489669

><pIC50 value against TTDC00024>
5.65757731917779

$$$$

          11280715002D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.8042   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000    1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    2.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17 26  1  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 13  2  0     0  0
 22 30  1  0     0  0
 23  7  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
 29 17  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 18  1  0     0  0
 33 24  1  0     0  0
 34 25  1  0     0  0
 11 10  2  0     0  0
 33 34  1  0     0  0
  9 12  1  0     0  0
 20 21  1  0     0  0
 22 31  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.22184874961636

><pIC50 value against TTDC00024>
5.76955107862173

$$$$

          11280715022D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    5.1875   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2167   -4.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5042   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5875   -4.4542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1917   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417   -2.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18  7  2  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23  9  2  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 11  2  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 23  1  0     0  0
 32 24  2  0     0  0
 33 26  1  0     0  0
 34 25  2  0     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 30  1  0     0  0
 38 27  2  0     0  0
 39 36  1  0     0  0
 40 37  2  0     0  0
 12 10  2  0     0  0
 32 34  1  0     0  0
 11  9  1  0     0  0
 33 31  2  0     0  0
 38 40  1  0     0  0
 39 35  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.49485002168009

><pIC50 value against TTDC00024>
5.34678748622466

$$$$

          11280715182D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    7.3792   -3.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1000   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -2.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0917   -0.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.2417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.6667    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 15  1  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.1249387366083

><pIC50 value against TTDC00024>
5.60205999132796

$$$$

          11280714582D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   10.6917   -4.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5000   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4000   -4.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.6000   -0.9625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4792   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.2792    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 25  1  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 13  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25 20  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
  7  6  1  0     0  0
  9 10  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.01772876696043

><pIC50 value against TTDC00024>
5.70553377383841

$$$$

          11280715122D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 18  2  0     0  0
 15 11  2  0     0  0
 16 21  1  0     0  0
 17  3  2  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 14  1  0     0  0
 21 13  1  0     0  0
 22 16  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
  9  8  2  0     0  0
 27 28  1  0     0  0
  7 10  1  0     0  0
 14 12  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.95860731484177

><pIC50 value against TTDC00024>
5.89619627904404

$$$$

          11280715122D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15  4  1  0     0  0
 16 22  1  0     0  0
 17  3  2  0     0  0
 18 11  2  0     0  0
 19 14  2  0     0  0
 20 13  2  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 14  1  0     0  0
 24 16  1  0     0  0
 25  8  1  0     0  0
 26 10  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 10  8  2  0     0  0
 27 28  1  0     0  0
  9 11  1  0     0  0
 20 18  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.22184874961636

><pIC50 value against TTDC00024>
6.65757731917779

$$$$

          11280715182D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    9.2542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9750   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -1.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6875   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6875   -2.2292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.2542    0.2625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3875    1.5208    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5292   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4042   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6875    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    2.7708    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  7  1  0     0  0
  7  3  1  0     0  0
  8  6  2  0     0  0
  9 10  2  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  7  2  0     0  0
 13  2  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16 11  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 30  1  0     0  0
 20 24  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 31  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 14  1  0     0  0
 29 15  2  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 19  1  0     0  0
 33 19  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 27 28  2  0     0  0
  6  4  1  0     0  0
  8  9  1  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.95860731484177

><pIC50 value against TTDC00024>
6.35654732351381

$$$$

          11280715182D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   10.7917   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -4.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3667   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5125   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -1.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9042    0.1833    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5167   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2250   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2250   -3.6500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.7917   -1.1542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0625   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9417   -2.4125    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 10  2  0     0  0
 10 14  1  0     0  0
 11 32  1  0     0  0
 12 20  1  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 15  1  0     0  0
 19  3  1  0     0  0
 20 23  1  0     0  0
 21 22  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26 30  2  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 27  2  0     0  0
 30 28  1  0     0  0
 31 26  1  0     0  0
 32 33  1  0     0  0
 33 31  1  0     0  0
 34 12  1  0     0  0
 35 36  1  0     0  0
 36 17  2  0     0  0
 37 16  1  0     0  0
 35 37  2  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
 29 26  1  0     0  0
 12 21  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.79588001734407

><pIC50 value against TTDC00024>
6.67778070526608

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.2667   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -4.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3917    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.5917    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  5  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
  8  5  1  0     0  0
 22 20  2  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.95860731484177

><pIC50 value against TTDC00024>
6.39794000867204

$$$$

          11280715182D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    6.6417   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    1.5708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -0.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3625   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -3.3542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6250   -0.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9292   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.1375    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 14  1  0     0  0
 10  9  2  0     0  0
 11 19  1  0     0  0
 12 25  1  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 10  1  0     0  0
 18  3  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 31  1  0     0  0
 26 11  1  0     0  0
 27 29  1  0     0  0
 28 15  1  0     0  0
 29 16  2  0     0  0
 30 17  1  0     0  0
 31 33  1  0     0  0
 32 30  1  0     0  0
 33 32  1  0     0  0
 28 27  2  0     0  0
  4  3  1  0     0  0
  8 10  1  0     0  0
 20 11  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.45593195564972

><pIC50 value against TTDC00024>
6.95860731484177

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
    7.0569   -1.1750    0.0000 C   0  0
    7.0557   -2.0023    0.0000 C   0  0
    7.7706   -2.4152    0.0000 C   0  0
    8.4870   -2.0019    0.0000 C   0  0
    8.4841   -1.1713    0.0000 C   0  0
    7.7688   -0.7622    0.0000 C   0  0
    9.2021   -2.4132    0.0000 N   0  0
    9.9159   -1.9996    0.0000 C   0  0
   10.6277   -2.4114    0.0000 N   0  0
   10.6200   -0.7614    0.0000 C   0  0
    9.9097   -1.1767    0.0000 N   0  0
   11.3402   -1.1726    0.0000 C   0  0
   11.3391   -1.9982    0.0000 C   0  0
   12.0524   -2.4101    0.0000 N   0  0
   12.7672   -1.9976    0.0000 C   0  0
   12.7643   -1.1689    0.0000 C   0  0
   12.0504   -0.7607    0.0000 C   0  0
   12.0522   -3.2351    0.0000 C   0  0
   13.4823   -2.4089    0.0000 O   0  0
   13.4722   -0.7550    0.0000 C   0  0
   14.1885   -1.1664    0.0000 C   0  0
   14.9009   -0.7519    0.0000 C   0  0
   14.8982    0.0740    0.0000 C   0  0
   14.1771    0.4836    0.0000 C   0  0
   13.4677    0.0667    0.0000 C   0  0
   12.7505    0.4744    0.0000 Cl  0  0
   14.1908   -1.9914    0.0000 Cl  0  0
    6.3423   -0.7626    0.0000 F   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
7.17848647159523

><pIC50 value against TTDC00024>
6.0301183562535

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -3.3431   -7.2416    0.0000 C   0  0
   -3.3443   -8.0690    0.0000 C   0  0
   -2.6294   -8.4819    0.0000 C   0  0
   -1.9130   -8.0685    0.0000 C   0  0
   -1.9159   -7.2380    0.0000 C   0  0
   -2.6312   -6.8289    0.0000 C   0  0
   -1.1979   -8.4799    0.0000 N   0  0
   -0.4841   -8.0663    0.0000 C   0  0
    0.2277   -8.4781    0.0000 N   0  0
    0.2200   -6.8281    0.0000 C   0  0
   -0.4903   -7.2434    0.0000 N   0  0
    0.9402   -7.2393    0.0000 C   0  0
    0.9391   -8.0648    0.0000 C   0  0
    1.6524   -8.4768    0.0000 N   0  0
    2.3672   -8.0643    0.0000 C   0  0
    2.3643   -7.2356    0.0000 C   0  0
    1.6504   -6.8274    0.0000 C   0  0
    1.6522   -9.3018    0.0000 C   0  0
    3.0823   -8.4756    0.0000 O   0  0
    3.0722   -6.8216    0.0000 C   0  0
    3.7885   -7.2331    0.0000 C   0  0
    4.5009   -6.8186    0.0000 C   0  0
    4.4982   -5.9927    0.0000 C   0  0
    3.7771   -5.5831    0.0000 C   0  0
    3.0677   -6.0000    0.0000 C   0  0
    2.3505   -5.5922    0.0000 Cl  0  0
    3.7908   -8.0581    0.0000 Cl  0  0
   -4.0577   -6.8293    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
6.30803489723264

><pIC50 value against TTDC00024>
6.04095860767891

$$$$

          11280715182D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.7000   -0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.4792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0167    0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3000    0.9917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4417   -1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1542   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1542   -1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9750    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7167    2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4208   -1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6375    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8875    2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750   -1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0125   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -1.0542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6833    1.4083    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.3000    0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5875   -0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8333    1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5875   -1.0708    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8 24  1  0     0  0
  9  4  2  0     0  0
 10 15  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13 12  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  7  2  0     0  0
 19 16  2  0     0  0
 20 11  1  0     0  0
 21  3  1  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 25  1  0     0  0
 25 29  1  0     0  0
 26 28  2  0     0  0
 27 17  2  0     0  0
 28 18  1  0     0  0
 29 20  1  0     0  0
 26 27  1  0     0  0
  4  3  1  0     0  0
  9 11  1  0     0  0
 19 13  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.26760624017703

><pIC50 value against TTDC00024>
6.67778070526608

$$$$

  SciTegic01161211242D

 30 33  0  0  0  0            999 V2000
    7.5167   -6.0042    0.0000 N   0  0
    8.2375   -4.7667    0.0000 C   0  0
    6.8042   -5.5917    0.0000 C   0  0
    8.2375   -5.5917    0.0000 C   0  0
    6.0917   -6.0042    0.0000 N   0  0
    6.8042   -4.7667    0.0000 C   0  0
    7.5167   -4.3542    0.0000 C   0  0
    8.9500   -4.3500    0.0000 C   0  0
    5.3792   -5.5917    0.0000 C   0  0
    5.3792   -4.7667    0.0000 N   0  0
    6.0917   -4.3542    0.0000 C   0  0
    4.6667   -6.0042    0.0000 N   0  0
    8.9542   -6.0042    0.0000 O   0  0
    9.6625   -4.7625    0.0000 C   0  0
    8.9417   -3.5292    0.0000 C   0  0
    7.5167   -6.8292    0.0000 C   0  0
    3.9500   -5.5917    0.0000 C   0  0
    8.2250   -3.1250    0.0000 Cl  0  0
    9.6625   -5.5875    0.0000 Cl  0  0
    2.5167   -4.7625    0.0000 C   0  0
    3.2375   -6.0042    0.0000 C   0  0
    3.9500   -4.7625    0.0000 C   0  0
    3.2292   -4.3500    0.0000 C   0  0
    2.5167   -5.5917    0.0000 C   0  0
    1.8000   -4.3500    0.0000 O   0  0
   10.3667   -3.5167    0.0000 C   0  0
    9.6500   -3.1125    0.0000 C   0  0
   10.3750   -4.3500    0.0000 C   0  0
    1.0792   -4.7542    0.0000 C   0  0
    0.3667   -4.3417    0.0000 C   0  0
  2  4  1  0
  3  1  1  0
  4  1  1  0
  5  3  2  0
  6  3  1  0
  7  2  2  0
  8  2  1  0
  9  5  1  0
 10 11  1  0
 11  6  2  0
 12  9  1  0
 13  4  2  0
 14  8  2  0
 15  8  1  0
 16  1  1  0
 17 12  1  0
 18 15  1  0
 19 14  1  0
 20 23  1  0
 21 17  2  0
 22 17  1  0
 23 22  2  0
 24 21  1  0
 25 20  1  0
 26 27  1  0
 27 15  2  0
 28 14  1  0
 29 25  1  0
 30 29  1  0
  7  6  1  0
 10  9  2  0
 28 26  2  0
 24 20  2  0
M  END

><pIC50 value against TTDS00247>
7.78781239559604

><pIC50 value against TTDC00024>
6.34582345812204

$$$$

          11280715002D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.7375   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -0.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -2.3792    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
    0.8917   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    1.3833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9333   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5625   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9875   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  2  0     0  0
  4 13  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  9  1  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  4  1  0     0  0
 20  5  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 28  1  0     0  0
 24  8  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 19  1  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 11  8  2  0     0  0
 31 32  1  0     0  0
 10 12  1  0     0  0
 23 29  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8

><pIC50 value against TTDC00024>
6.69897000433602

$$$$

          11280715012D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.9750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542    0.5875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9792   -1.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1042    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  4  2  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11  7  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 13  1  0     0  0
 17 12  1  0     0  0
 18 19  1  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
  4  2  1  0     0  0
 20 18  2  0     0  0
  9  3  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.67778070526608

><pIC50 value against TTDC00024>
5.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    2.8042  -11.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917  -11.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542  -11.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3750  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167  -11.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042  -10.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042  -12.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750  -10.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583  -11.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583  -10.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917  -12.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1875  -14.2500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1083  -15.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6542  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292  -13.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792  -13.7500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7708  -11.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458  -15.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208  -15.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833  -14.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292  -11.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7792   -8.8750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4833  -13.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708  -16.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375  -10.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -8.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708  -12.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -14.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917  -14.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -13.5292    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13  8  1  0     0  0
 14 28  1  0     0  0
 15 22  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20 13  1  0     0  0
 21 11  1  0     0  0
 22 25  1  0     0  0
 23 24  1  0     0  0
 24 14  1  0     0  0
 25 14  1  0     0  0
 26 18  1  0     0  0
 27 17  1  0     0  0
 28 29  1  0     0  0
 29 34  1  0     0  0
 30 15  1  0     0  0
 31 32  2  0     0  0
 32 18  1  0     0  0
 33 17  2  0     0  0
 34 21  1  0     0  0
 35 20  1  0     0  0
 36 20  1  0     0  0
 37 20  1  0     0  0
 10  9  1  0     0  0
 31 33  1  0     0  0
 12 11  2  0     0  0
 15 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.50863830616573

><pIC50 value against TTDC00024>
7.29242982390206

$$$$

          11280715182D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.6292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2000   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3500   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250    1.8958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0542   -0.6042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6167   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542    1.8750    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 10  2  0     0  0
 10 12  1  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 24  2  0     0  0
 17 13  1  0     0  0
 18  3  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 15  2  0     0  0
 25 26  2  0     0  0
  3  4  1  0     0  0
  9  8  1  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.25963731050576

><pIC50 value against TTDC00024>
5.45593195564972

$$$$

          11280715082D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -0.8000   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9458   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2333   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9458   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1667    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3833   -3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17 13  1  0     0  0
 18  9  1  0     0  0
 19 11  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 16  2  0     0  0
 25 19  1  0     0  0
 26 25  2  0     0  0
  8  4  1  0     0  0
 26 24  1  0     0  0
 12  9  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.38721614328026

><pIC50 value against TTDC00024>
5.85387196432176

$$$$

          11280714582D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   10.6917   -4.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.7917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5000   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
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   13.4000   -4.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
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    7.0792   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -8.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792  -11.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792  -12.4125    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16  1  1  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 31  1  0     0  0
 21 24  2  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
 28 29  2  0     0  0
 29 15  1  0     0  0
 30 14  2  0     0  0
 31 27  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7  6  1  0     0  0
 10  9  2  0     0  0
 30 28  1  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.15490195998574

><pIC50 value against TTDC00024>
7.36653154442041

$$$$

          11280715412D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.7542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2875    2.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750   -1.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0375    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    3.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4792    0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3875   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -2.3167    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  6  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17  6  1  0     0  0
 18  9  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
  5  2  1  0     0  0
 28 26  2  0     0  0
 10 14  2  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.74472749489669

><pIC50 value against TTDC00024>
5.74472749489669

$$$$

  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
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   -2.3251   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9711    5.3202    0.0000 C   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    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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
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 16 17  1  0  0  0  0
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 19 18  1  0  0  0  0
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 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 TTDS00247>
9.39794000867204

><pIC50 value against TTDC00024>
6.05551732784983

$$$$

          11280715182D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.6042   -3.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -0.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7500   -3.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3167   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -0.9917    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 24  2  0     0  0
 17  1  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 15  2  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 25 26  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8

><pIC50 value against TTDC00024>
6.72124639904717

$$$$

          11280715072D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    7.2625   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.9667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
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    7.9792   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.1292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -4.1292    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  6  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16 21  2  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19 29  1  0     0  0
 20 25  1  0     0  0
 21  9  1  0     0  0
 22  8  2  0     0  0
 23 18  1  0     0  0
 24 11  1  0     0  0
 25 28  1  0     0  0
 26 27  1  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 30  1  0     0  0
 30 36  1  0     0  0
 31 13  1  0     0  0
 32 12  1  0     0  0
 33 20  1  0     0  0
 34 14  1  0     0  0
 35 15  1  0     0  0
 36 24  1  0     0  0
 37 23  1  0     0  0
 38 23  1  0     0  0
 39 23  1  0     0  0
 10  9  2  0     0  0
 16 11  1  0     0  0
 15 17  2  0     0  0
 26 20  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.65757731917779

><pIC50 value against TTDC00024>
6.85387196432176

$$$$

  SciTegic07061118172D

 36 40  0  0  0  0            999 V2000
   18.4849  -13.2712    0.0000 C   0  0
   18.4838  -14.0982    0.0000 C   0  0
   19.1983  -14.5110    0.0000 C   0  0
   19.9146  -14.0978    0.0000 C   0  0
   19.9118  -13.2675    0.0000 C   0  0
   19.1965  -12.8585    0.0000 C   0  0
   20.6295  -14.5090    0.0000 N   0  0
   19.1940  -12.0337    0.0000 N   0  0
   19.9091  -11.6199    0.0000 C   0  0
   19.9086  -10.7988    0.0000 C   0  0
   19.1948  -10.3846    0.0000 O   0  0
   18.4800  -10.7979    0.0000 C   0  0
   18.4789  -11.6253    0.0000 C   0  0
   17.7692  -14.5101    0.0000 N   0  0
   17.0527  -14.0943    0.0000 C   0  0
   16.3403  -14.5026    0.0000 C   0  0
   16.3354  -15.3277    0.0000 O   0  0
   17.0491  -15.7429    0.0000 C   0  0
   17.7678  -15.3328    0.0000 C   0  0
   21.3432  -14.0955    0.0000 C   0  0
   22.0546  -14.5072    0.0000 N   0  0
   22.7679  -14.0944    0.0000 C   0  0
   22.7670  -13.2688    0.0000 C   0  0
   22.0470  -12.8577    0.0000 C   0  0
   21.3369  -13.2729    0.0000 N   0  0
   22.0428  -12.0329    0.0000 N   0  0
   22.7550  -11.6169    0.0000 C   0  0
   24.1798  -10.7871    0.0000 C   0  0
   22.7497  -10.7962    0.0000 C   0  0
   23.4568  -10.3817    0.0000 C   0  0
   24.1836  -11.6127    0.0000 C   0  0
   23.4742  -12.0244    0.0000 C   0  0
   21.3265  -11.6242    0.0000 C   0  0
   23.4786  -12.8491    0.0000 C   0  0
   23.4490   -9.5571    0.0000 C   0  0
   24.1594   -9.1379    0.0000 O   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 32 34  1  0
  8  9  1  0
 30 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDC00024>
5.47625353318844

$$$$

          11280715152D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.5417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7792    1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1583    1.4333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4458    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3958    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.9917    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  1  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  6  2  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13  4  2  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17 12  1  0     0  0
 18 15  2  0     0  0
 19 16  1  0     0  0
 20 19  2  0     0  0
  5  4  1  0     0  0
 10 14  2  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.11918640771921

><pIC50 value against TTDC00024>
5.16749108729376

$$$$

          11280715002D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   15.4417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3792   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6375   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0542   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -0.9292    0.0000 S   0  0  3  0  0  0           0  0  0
   13.6000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3792   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6000   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8792   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1667   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3667    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5417    1.3375    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7750   -0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1417   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6917   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8792   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1667   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8917    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7417   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2000    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5417   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1292    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3000    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3042    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9792    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17  8  2  0     0  0
 18  8  2  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 14  2  0     0  0
 22 28  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 11  7  2  0     0  0
 31 32  1  0     0  0
 10 12  1  0     0  0
 22 29  1  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.15490195998574

><pIC50 value against TTDC00024>
6.39794000867204

$$$$

          11280715182D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.6042   -3.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -0.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7500   -3.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4625   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.7917    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  1  1  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 24  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 15  2  0     0  0
 29 25  1  0     0  0
  7  6  1  0     0  0
 10  9  2  0     0  0
 26 27  2  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.69897000433602

><pIC50 value against TTDC00024>
6.38721614328026

$$$$

          11280715182D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.6500   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -2.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7917   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -0.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0792   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.5792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0792   -3.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3458   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250    0.2458    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 12  1  0     0  0
 10  9  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13 21  1  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 30  1  0     0  0
 17 10  1  0     0  0
 18  3  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 28  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 26  2  0     0  0
 26 15  1  0     0  0
 27 14  2  0     0  0
 28 17  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 25 27  1  0     0  0
  4  3  1  0     0  0
  8 10  1  0     0  0
 29 16  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.69897000433602

><pIC50 value against TTDC00024>
6.24412514432751

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   13.5875    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5792    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8750    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4417    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3667   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2917    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1542    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8667    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    1.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3125   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4417    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2875    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0042    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6542   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3875   -1.9875    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0167    0.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5667    2.8958    0.0000 Br  0  0  0  0  0  0           0  0  0
   15.0125    0.4333    0.0000 Br  0  0  0  0  0  0           0  0  0
   15.7167    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9917    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7167    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7125   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1375   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5750   -1.8417    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  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 24  2  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 10  9  1  0     0  0
 22 23  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.67778070526608

><pIC50 value against TTDC00024>
6.53760200210104

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -0.3504   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654   -2.3546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -0.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.1171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -3.5921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0  0  0  0
 24  1  2  0  0  0  0
 24  2  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 27  1  0  0  0  0
 26  6  1  0  0  0  0
 24  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
 15  8  2  0  0  0  0
 13  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 15 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 18  2  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 25 21  2  0  0  0  0
 21 22  1  0  0  0  0
 26 28  1  0  0  0  0
 27 26  2  0  0  0  0
M  END

><pIC50 value against TTDS00247>
7.77469071827414

><pIC50 value against TTDC00024>
6.02965312376991

$$$$

          11280715152D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.2750    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    2.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5125    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -2.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.7125    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250    1.7625    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  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  6  2  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13 15  1  0     0  0
 14  4  2  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18  5  2  0     0  0
 19 14  1  0     0  0
 20 18  1  0     0  0
  5  4  1  0     0  0
 20 19  2  0     0  0
 16 13  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.01772876696043

><pIC50 value against TTDC00024>
5.26760624017703

$$$$

          11280715122D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.1500   -5.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2792   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -6.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 14  2  0     0  0
  5  8  1  0     0  0
  6 10  1  0     0  0
  7  6  1  0     0  0
  8 19  2  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  6  2  0     0  0
 14 12  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  3  2  0     0  0
 18  1  1  0     0  0
 19 20  1  0     0  0
 20 12  2  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
  8  4  1  0     0  0
  5  3  1  0     0  0
  9 11  2  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.09691001300806

><pIC50 value against TTDC00024>
6.65757731917779

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8250   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 19  2  0     0  0
 15 11  2  0     0  0
 16 23  1  0     0  0
 17  3  2  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23 13  1  0     0  0
 24 27  2  0     0  0
 25 16  1  0     0  0
 26  8  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29  9  1  0     0  0
 30 24  1  0     0  0
 31 30  1  0     0  0
 32 26  1  0     0  0
 33 29  1  0     0  0
  9  8  2  0     0  0
 32 33  1  0     0  0
  7 10  1  0     0  0
 12 14  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.22184874961636

><pIC50 value against TTDC00024>
6.05551732784983

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   13.8500   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4542   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8625   -3.9917    0.0000 S   0  0  3  0  0  0           0  0  0
   14.1792   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2875   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1792    0.4208    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5500   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1792   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1000   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2875   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4167    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7667    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0125    1.8458    0.0000 C   0  0  3  0  0  0           0  0  0
   13.7667   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6042   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9500   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4292    2.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3875   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5625   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 30  1  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  3  2  0     0  0
 19 12  2  0     0  0
 20 14  2  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25  6  1  0     0  0
 26 22  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 25  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 11 10  2  0     0  0
 34 35  1  0     0  0
  9 12  1  0     0  0
 19 20  1  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.15490195998574

><pIC50 value against TTDC00024>
6.30102999566398

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -0.4833   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -4.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6208   -4.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9083   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4833   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9542   -5.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6208   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -5.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -5.1750    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0583   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9500   -0.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3792   -3.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  7  2  0     0  0
 18 15  2  0     0  0
 19 16  1  0     0  0
 20 19  2  0     0  0
 21 13  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
  8  4  1  0     0  0
 12 10  2  0     0  0
 20 18  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.86966623150499

><pIC50 value against TTDC00024>
5.95860731484178

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -4.0889  -20.1916    0.0000 C   0  0
   -4.0901  -21.0190    0.0000 C   0  0
   -3.3753  -21.4319    0.0000 C   0  0
   -2.6588  -21.0185    0.0000 C   0  0
   -2.6617  -20.1880    0.0000 C   0  0
   -3.3771  -19.7789    0.0000 C   0  0
   -1.9437  -21.4299    0.0000 N   0  0
   -1.2299  -21.0163    0.0000 C   0  0
   -0.5181  -21.4281    0.0000 N   0  0
   -0.5258  -19.7781    0.0000 C   0  0
   -1.2362  -20.1934    0.0000 N   0  0
    0.1944  -20.1893    0.0000 C   0  0
    0.1933  -21.0148    0.0000 C   0  0
    0.9065  -21.4268    0.0000 N   0  0
    1.6214  -21.0143    0.0000 C   0  0
    1.6185  -20.1856    0.0000 C   0  0
    0.9046  -19.7774    0.0000 C   0  0
    0.9064  -22.2518    0.0000 C   0  0
    2.3365  -21.4256    0.0000 O   0  0
    2.3263  -19.7716    0.0000 C   0  0
    3.0427  -20.1831    0.0000 C   0  0
    3.7551  -19.7686    0.0000 C   0  0
    3.7524  -18.9427    0.0000 C   0  0
    3.0313  -18.5331    0.0000 C   0  0
    2.3219  -18.9500    0.0000 C   0  0
    1.6047  -18.5422    0.0000 Cl  0  0
    3.0450  -21.0081    0.0000 Cl  0  0
   -4.8035  -19.7793    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
6.65169513695184

><pIC50 value against TTDC00024>
6.82390874094432

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   10.2167   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -3.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -4.0000    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3667   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542    0.4125    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3792    1.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5500   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4667   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3792    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9750   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3167   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8000    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0417    3.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6250    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9292   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 30  1  0     0  0
 16 24  1  0     0  0
 17  6  2  0     0  0
 18  6  2  0     0  0
 19  3  2  0     0  0
 20 12  2  0     0  0
 21 14  2  0     0  0
 22 23  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 15  1  0     0  0
 26  6  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 16  1  0     0  0
 32 27  1  0     0  0
 33 34  1  0     0  0
 34 31  1  0     0  0
 35 26  1  0     0  0
 36 28  1  0     0  0
 37 29  1  0     0  0
 11 10  2  0     0  0
 36 37  1  0     0  0
  9 12  1  0     0  0
 20 21  1  0     0  0
 16 22  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.15490195998574

><pIC50 value against TTDC00024>
5.95860731484178

$$$$

          11280715182D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    3.5667   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7125   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5500    0.8958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9917   -1.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7000    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    0.9083    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 12  1  0     0  0
 10  9  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  3  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 19 21  1  0     0  0
  3  4  1  0     0  0
  8 10  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.45593195564972

><pIC50 value against TTDC00024>
6.42021640338319

$$$$

          11280715182D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    5.0167   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -2.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1625   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.3000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4417   -3.7625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.2875   -0.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.2875    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
   -2.0833   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    0.4583    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 12  1  0     0  0
 10  9  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 10  1  0     0  0
 16  3  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 25  1  0     0  0
 20 22  2  0     0  0
 21 13  2  0     0  0
 22 14  1  0     0  0
 23 19  1  0     0  0
 24 19  1  0     0  0
 25 27  1  0     0  0
 26 15  1  0     0  0
 27 29  1  0     0  0
 28 26  1  0     0  0
 29 28  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 21 20  1  0     0  0
  3  4  1  0     0  0
 10  8  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.61978875828839

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

          11280715182D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.8792   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    0.3083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0167   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    1.5708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.3042   -0.9250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5792   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875    1.5458    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 11  2  0     0  0
 10 14  1  0     0  0
 11 13  1  0     0  0
 12  2  2  0     0  0
 13  6  2  0     0  0
 14 20  1  0     0  0
 15  9  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 32  1  0     0  0
 19 25  1  0     0  0
 20 26  2  0     0  0
 21 15  1  0     0  0
 22  3  1  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 30  1  0     0  0
 30 17  2  0     0  0
 31 16  1  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 29 31  2  0     0  0
  3  4  1  0     0  0
  9  8  1  0     0  0
 14 19  2  0     0  0
 18 33  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.60205999132796

><pIC50 value against TTDC00024>
5.06048074738138

$$$$

          11280715122D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -0.5958   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2083   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.0125    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  9  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12  3  2  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 13  2  0     0  0
 19 14  1  0     0  0
 20  8  1  0     0  0
 21 10  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
  4  7  1  0     0  0
  8 10  2  0     0  0
 18 16  1  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.92081875395237

><pIC50 value against TTDC00024>
6.50863830616573

$$$$

          11280715122D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 11  2  0     0  0
 15 18  1  0     0  0
 16  3  2  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
  9  8  2  0     0  0
 26 27  1  0     0  0
  7 10  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.85698519974591

><pIC50 value against TTDC00024>
5.96657624451305

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    3.1375   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -6.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -6.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5750   -7.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -3.4667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5625   -5.9292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2667   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.5792    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  5  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 15  2  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
  9  8  2  0     0  0
 22 21  2  0     0  0
 12 10  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.11350927482752

><pIC50 value against TTDC00024>
6.88605664769316

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -4.7397    0.9828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    0.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    0.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    0.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.9047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.5703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -0.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4541    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 29  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
 26  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 23  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 17 15  2  0  0  0  0
 15 21  1  0  0  0  0
 20 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
M  END

><pIC50 value against TTDS00247>
7.61083391563547

><pIC50 value against TTDC00024>
5.90308998699194

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
   10.1819  -15.7291    0.0000 C   0  0
   10.1807  -16.5565    0.0000 C   0  0
   10.8956  -16.9694    0.0000 C   0  0
   11.6120  -16.5560    0.0000 C   0  0
   11.6091  -15.7255    0.0000 C   0  0
   10.8938  -15.3164    0.0000 C   0  0
    9.4635  -15.3124    0.0000 N   0  0
    9.4653  -14.4864    0.0000 C   0  0
    8.7548  -14.0742    0.0000 C   0  0
    8.0380  -14.4833    0.0000 N   0  0
    8.0362  -15.3093    0.0000 C   0  0
    8.7513  -15.7261    0.0000 C   0  0
    7.3250  -14.0683    0.0000 C   0  0
   12.3271  -16.9674    0.0000 N   0  0
   13.0409  -16.5538    0.0000 C   0  0
   13.7527  -16.9656    0.0000 C   0  0
   14.4660  -16.5527    0.0000 C   0  0
   14.4652  -15.7268    0.0000 N   0  0
   13.7450  -15.3156    0.0000 C   0  0
   13.0347  -15.7309    0.0000 N   0  0
   15.1810  -16.9644    0.0000 N   0  0
   15.8950  -16.5511    0.0000 C   0  0
   16.6099  -16.9628    0.0000 O   0  0
   15.8941  -15.7261    0.0000 N   0  0
   16.6081  -15.3128    0.0000 C   0  0
   17.3224  -15.7271    0.0000 C   0  0
   18.0359  -15.3146    0.0000 C   0  0
   18.0355  -14.4887    0.0000 C   0  0
   17.3155  -14.0771    0.0000 C   0  0
   16.6049  -14.4921    0.0000 C   0  0
   18.7506  -15.7266    0.0000 O   0  0
   19.4649  -15.3137    0.0000 C   0  0
   15.8887  -14.0827    0.0000 Cl  0  0
   17.3218  -16.5521    0.0000 Cl  0  0
   15.1818  -17.7894    0.0000 C   0  0
    7.3279  -13.2433    0.0000 C   0  0
   17.3117  -13.2521    0.0000 O   0  0
   18.0243  -12.8363    0.0000 C   0  0
   13.7204  -12.5362    0.0000 P   0  0
   14.4349  -12.1237    0.0000 O   0  0
   13.0060  -12.1237    0.0000 O   0  0
   13.3038  -13.2488    0.0000 O   0  0
   14.1288  -13.2488    0.0000 O   0  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
 20 15  1  0
  7 12  1  0
 17 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  1  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
  1  2  2  0
 27 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 26 34  1  0
 21 35  1  0
 16 17  1  0
 13 36  1  0
  4  5  1  0
 29 37  1  0
 17 18  2  0
 37 38  1  0
 39 41  1  0
 39 40  2  0
 39 42  1  0
 39 43  1  0
M  END

><pIC50 value against TTDS00247>
5.52738980240396

><pIC50 value against TTDC00024>
9.04575749056067

$$$$

          11280715182D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    8.8792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -0.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5042    0.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7375   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -0.1667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3042   -2.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8750   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.6542    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  7  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 13  2  0     0  0
 10  9  1  0     0  0
 11 24  1  0     0  0
 12 19  1  0     0  0
 13  7  1  0     0  0
 14  2  1  0     0  0
 15  5  2  0     0  0
 16  5  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 16  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 30  1  0     0  0
 26 12  1  0     0  0
 27 29  1  0     0  0
 28 15  1  0     0  0
 29 16  2  0     0  0
 30 17  1  0     0  0
 28 27  2  0     0  0
  4  6  1  0     0  0
 10  8  2  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.95860731484177

><pIC50 value against TTDC00024>
7.14266750356873

$$$$

  CDK    9/16/09,10:6

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3764  -14.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628  -15.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463  -15.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492  -14.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646  -14.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670  -13.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538  -13.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988  -13.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514  -12.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632  -12.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696  -12.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722  -12.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312  -15.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826  -15.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977  -15.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943  -16.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086  -17.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234  -16.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195  -15.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046  -15.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911  -15.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051  -15.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178  -15.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227  -16.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087  -17.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898  -16.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390  -17.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 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 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  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 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  8  2  0  0  0  0 
  6  1  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2 22  1  0  0  0  0 
 10 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.69897000433602

><pIC50 value against TTDC00024>
7.03151705144607

$$$$

          11280715182D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    6.6042   -3.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7500   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -3.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3167   -0.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3292   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -4.4417    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  4  2  0     0  0
 15 21  2  0     0  0
 16 10  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 10  2  0     0  0
 20 26  2  0     0  0
 21 27  1  0     0  0
 22  1  1  0     0  0
 23 13  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28 31  1  0     0  0
 29 16  1  0     0  0
 30 16  1  0     0  0
 31 18  2  0     0  0
 32 17  1  0     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
  6  7  1  0     0  0
 11  9  2  0     0  0
 28 32  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.85387196432176

><pIC50 value against TTDC00024>
6.74472749489669

$$$$

  CDK    9/16/09,9:55

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.9407   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396   -4.7799    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.3039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -3.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -4.7738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -5.6029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -4.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -4.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -4.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -3.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -5.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -4.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -4.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4  5  2  0  0  0  0 
 14 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 12 18  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 13  1  2  0  0  0  0 
  7  2  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2  3  2  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 25  2  0  0  0  0 
 14 15  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 11  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7

><pIC50 value against TTDC00024>
5.69897000433602

$$$$

  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 TTDS00247>
6.35654732351381

><pIC50 value against TTDC00024>
6.49485002168009

$$$$

          11280715082D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -0.9583   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1083   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3875   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2375   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -4.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4625   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1083   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -3.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1750   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833   -0.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4667   -2.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4417    0.8083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9042   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.3167    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  2  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17 12  2  0     0  0
 18  8  2  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 11  1  0     0  0
 23 12  1  0     0  0
 24 15  1  0     0  0
 25 17  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 10  9  1  0     0  0
 13 11  2  0     0  0
 21 17  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.85078088734462

><pIC50 value against TTDC00024>
6.95860731484177

$$$$

          11280715272D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.0667   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -5.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542   -5.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -4.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2125   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9250   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -7.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -8.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4917   -5.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -8.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -3.4917    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  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  6  2  0     0  0
 10 13  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13  8  2  0     0  0
 14  4  2  0     0  0
 15  5  1  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18 16  1  0     0  0
 19 16  1  0     0  0
 20 16  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 23  2  0     0  0
  6  8  1  0     0  0
 11 10  2  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.35654732351381

><pIC50 value against TTDC00024>
5.72124639904717

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.9792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -3.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -4.3500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5958   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -1.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9542    0.5875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1042    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.1292    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 24  2  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 10  9  1  0     0  0
 22 23  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.65757731917779

><pIC50 value against TTDC00024>
6.88605664769316

$$$$

          11280715092D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -0.8000   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9458   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2333   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0833   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9458   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1667    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3833   -3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 11  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13 15  1  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16  7  2  0     0  0
 17 12  2  0     0  0
 18 14  1  0     0  0
 19 10  1  0     0  0
 20  9  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
  8  4  1  0     0  0
 13 10  2  0     0  0
 23 17  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.37986394502624

><pIC50 value against TTDC00024>
6.46852108295774

$$$$

          11280715152D 1   1.00000     0.00000     0

 46 50  0     0  0            999 V2000
   11.8917   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -6.5750    0.0000 N   0  3  0  0  0  0           0  0  0
    0.4792   -7.8500    0.0000 N   0  3  0  0  0  0           0  0  0
   12.7167   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9500   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -5.7500    0.0000 O   0  5  0  0  0  0           0  0  0
   -0.2333   -7.4375    0.0000 O   0  5  0  0  0  0           0  0  0
   11.6625   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6625   -5.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -5.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -6.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -8.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1917   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1292   -6.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -6.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1250   -8.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4667   -9.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1125   -9.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9500   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3667  -10.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -9.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -9.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1750  -10.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792  -10.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 17  1  0     0  0
 12 18  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15  7  2  0     0  0
 16  8  2  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  9  2  0     0  0
 20 10  2  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23  4  1  0     0  0
 24  3  1  0     0  0
 25  5  2  0     0  0
 26  6  2  0     0  0
 27 11  2  0     0  0
 28 12  2  0     0  0
 29 19  1  0     0  0
 30 20  1  0     0  0
 31 13  2  0     0  0
 32 14  2  0     0  0
 33 13  1  0     0  0
 34 14  1  0     0  0
 35 23  1  0     0  0
 36 23  2  0     0  0
 37 24  2  0     0  0
 38 24  1  0     0  0
 39 33  1  0     0  0
 40 34  1  0     0  0
 41 35  2  0     0  0
 42 36  1  0     0  0
 43 38  2  0     0  0
 44 37  1  0     0  0
 45 41  1  0     0  0
 46 43  1  0     0  0
  9  7  1  0     0  0
 29 17  2  0     0  0
 42 45  2  0     0  0
  8 10  1  0     0  0
 18 30  2  0     0  0
 44 46  2  0     0  0
M  CHG  4  11   1  12   1  21  -1  22  -1
M  END

><pIC50 value against TTDS00247>
5.08092190762393

><pIC50 value against TTDC00024>
5

$$$$

          11280715092D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -0.8000   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9458   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2333   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0833   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9458   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.1667    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3833   -3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.4292    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  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19  8  2  0     0  0
 20 18  1  0     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 20  1  0     0  0
 10  9  1  0     0  0
 14 11  2  0     0  0
 17 20  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.44369749923271

><pIC50 value against TTDC00024>
6.56863623584101

$$$$

          11280715162D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    1.5375    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.4625    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  1  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 13  1  0     0  0
 19 17  1  0     0  0
  5  4  1  0     0  0
 16 15  2  0     0  0
 18 19  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.44369749923271

><pIC50 value against TTDC00024>
5.32790214206428

$$$$

          11280715272D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    8.4125   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -8.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7000   -8.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1167   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -9.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -7.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500  -10.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1125   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167  -10.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8500  -10.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8375   -8.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -5.9667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.8375   -8.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.5417   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292  -11.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375  -11.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667  -11.3167    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  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  7  1  0     0  0
 10  7  2  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17  6  2  0     0  0
 18 13  1  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 24  2  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
  9  8  1  0     0  0
 16 11  1  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.76955107862173

><pIC50 value against TTDC00024>
6.92081875395237

$$$$

          11280715202D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.6500   -5.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458  -10.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6500   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -5.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3625   -2.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0583   -9.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -9.0417    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 28  1  0     0  0
 17 16  2  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 26  2  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 29  1  0     0  0
 29 33  1  0     0  0
 30 31  1  0     0  0
 31 15  2  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 30 32  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.49485002168009

><pIC50 value against TTDC00024>
6.95860731484177

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -0.9583   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1083   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2500   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1083   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -3.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5333   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833   -0.0917    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.4667   -2.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1667   -0.4917    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
    1.1750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -2.9667    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  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 24  2  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 10  9  1  0     0  0
 22 23  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.67778070526608

><pIC50 value against TTDC00024>
6.74472749489669

$$$$

  SciTegic11081110012D

 42 45  0  0  0  0            999 V2000
   15.3027   -2.7583    0.0000 C   0  0
   15.3016   -3.5857    0.0000 C   0  0
   16.0164   -3.9985    0.0000 C   0  0
   16.7328   -3.5852    0.0000 C   0  0
   16.7300   -2.7547    0.0000 C   0  0
   16.0146   -2.3455    0.0000 C   0  0
   14.5798   -2.3293    0.0000 C   0  0
   16.0135   -1.5192    0.0000 C   0  0
   16.0154   -0.6952    0.0000 C   0  0
   16.0173    0.1298    0.0000 C   0  0
   17.4480   -3.9966    0.0000 C   0  0
   17.4492   -4.8216    0.0000 O   0  0
   18.1618   -3.5829    0.0000 N   0  0
   18.8769   -3.9943    0.0000 C   0  0
   18.8735   -4.8178    0.0000 C   0  0
   19.5878   -5.2291    0.0000 C   0  0
   20.3026   -4.8154    0.0000 C   0  0
   20.2986   -3.9861    0.0000 C   0  0
   19.5838   -3.5785    0.0000 C   0  0
   19.5887   -6.0541    0.0000 C   0  0
   18.8747   -6.4673    0.0000 F   0  0
   20.3036   -6.4658    0.0000 F   0  0
   19.5833   -6.8750    0.0000 F   0  0
   21.0183   -5.2258    0.0000 C   0  0
   21.7315   -4.8112    0.0000 N   0  0
   22.4430   -5.2245    0.0000 C   0  0
   23.1541   -4.8135    0.0000 C   0  0
   23.1560   -3.9881    0.0000 N   0  0
   22.4405   -3.5755    0.0000 C   0  0
   21.7231   -3.9882    0.0000 C   0  0
   23.8708   -3.5762    0.0000 C   0  0
   16.6867    0.6185    0.0000 C   0  0
   16.4336    1.4038    0.0000 N   0  0
   15.6085    1.4057    0.0000 C   0  0
   15.3519    0.6216    0.0000 N   0  0
   14.5660    0.3708    0.0000 C   0  0
   15.1251    2.0742    0.0000 C   0  0
   15.4623    2.8271    0.0000 N   0  0
   14.3044    1.9898    0.0000 O   0  0
   24.5850   -3.9894    0.0000 C   0  0
   25.2998   -3.5775    0.0000 O   0  0
   14.9789    3.4956    0.0000 C   0  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
  4 11  1  0
 20 23  1  0
  5  6  2  0
 17 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 28 31  1  0
 10 32  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 10  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
  8  9  3  0
 37 38  1  0
 18 19  2  0
 37 39  2  0
 19 14  1  0
 31 40  1  0
  4  5  1  0
 40 41  1  0
 16 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDS00247>
8.39794000867204

><pIC50 value against TTDC00024>
8.74472749489669

$$$$

  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 TTDS00247>
7.69897000433602

><pIC50 value against TTDC00024>
5

$$$$

          11280715182D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    7.5417   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -1.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1125   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2625   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375    1.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9667   -1.0792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0750    1.3708    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8042   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6875    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.1333    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 10  2  0     0  0
 10 12  1  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17  3  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 31  1  0     0  0
 21 25  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 32  1  0     0  0
 27 21  1  0     0  0
 28 29  1  0     0  0
 29 15  2  0     0  0
 30 14  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 20  1  0     0  0
 34 20  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 28 30  2  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
 21 24  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.49485002168009

><pIC50 value against TTDC00024>
6.60205999132796

$$$$

          11280715182D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.6500   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -2.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.5792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0792   -3.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.6333   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.2292    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 10  2  0     0  0
 10 12  1  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  3  1  0     0  0
 17 15  1  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
 20 21  1  0     0  0
 21 15  2  0     0  0
 22 14  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
 20 22  2  0     0  0
  3  4  1  0     0  0
  9  8  1  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.10237290870956

><pIC50 value against TTDC00024>
5.65757731917779

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   11.5125   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2292   -1.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8000   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2167    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6542   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9500   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9375   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2125    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -2.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6417    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9167    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6417    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9500   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2250   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9125    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3625   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6167    2.5583    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  4  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13 18  1  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18 11  2  0     0  0
 19  5  2  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23 14  1  0     0  0
 24 15  2  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 15  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
  7 11  1  0     0  0
 20 21  1  0     0  0
  8 13  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.42021640338319

><pIC50 value against TTDC00024>
7.60205999132796

$$$$

          11280715002D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    2.5417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4458   -1.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8750    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8583   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    1.9583    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3042    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16  6  2  0     0  0
 17  3  2  0     0  0
 18 12  2  0     0  0
 19 14  2  0     0  0
 20  6  1  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 20  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 11 10  2  0     0  0
 30 31  1  0     0  0
  9 12  1  0     0  0
 19 18  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.22184874961636

><pIC50 value against TTDC00024>
6.39794000867204

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    8.2125   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1167   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0125   -6.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0042   -7.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7000   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0125   -4.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2125   -1.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8083   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9250   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7500   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -3.1250    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 32  1  0     0  0
 23 24  2  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 30  1  0     0  0
  9 10  1  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.35654732351381

><pIC50 value against TTDC00024>
7.31875876262441

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 10  2  0     0  0
 13 19  2  0     0  0
 14  4  1  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 22  1  0     0  0
 18  3  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 20  2  0     0  0
 24 17  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 23  1  0     0  0
 28 16  2  0     0  0
 29 28  1  0     0  0
 30 29  2  0     0  0
 31 27  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
  9  8  2  0     0  0
 32 33  1  0     0  0
  7 10  1  0     0  0
 12 13  1  0     0  0
 30 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7

><pIC50 value against TTDC00024>
5.86966623150499

$$$$

          11280715182D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    8.9125   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4792   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0542   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9250    0.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6292   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6292   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -2.1125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9042    0.3833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -0.8750    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 14  1  0     0  0
 10 11  2  0     0  0
 11 15  1  0     0  0
 12 23  1  0     0  0
 13  2  2  0     0  0
 14 22  2  0     0  0
 15  6  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 29  2  0     0  0
 22 30  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 16  1  0     0  0
 26  3  1  0     0  0
 27 18  1  0     0  0
 28 17  1  0     0  0
 29 25  1  0     0  0
 30 25  2  0     0  0
 31 12  1  0     0  0
 32 34  2  0     0  0
 33 17  2  0     0  0
 34 18  1  0     0  0
 33 32  1  0     0  0
  3  4  1  0     0  0
  8 10  1  0     0  0
 21 14  1  0     0  0
 24 12  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.63827216398241

><pIC50 value against TTDC00024>
7.3767507096021

$$$$

  CDK    9/16/09,10:6

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.9944   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -6.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -5.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -4.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -3.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -4.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -6.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -5.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -5.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -6.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -6.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -6.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -3.4008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -2.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366   -6.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -4.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104   -5.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -6.2638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
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 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
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  1 12  1  0  0  0  0 
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 12 13  1  0  0  0  0 
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  2 14  1  0  0  0  0 
 21 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 
 29 32  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 
 32 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 33 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 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.52287874528034

><pIC50 value against TTDC00024>
5.09691001300806

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -0.7359    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1031    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4120   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0794   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9038    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -3.7988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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 14  7  2  0  0  0  0
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 12  8  2  0  0  0  0
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  9 20  2  0  0  0  0
 16 10  1  0  0  0  0
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 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.81587664576033

><pIC50 value against TTDC00024>
6.76955107862173

$$$$

          11280714572D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.9250   -4.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6292   -4.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8292   -1.0167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.5875    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
  7  6  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.58502665202918

><pIC50 value against TTDC00024>
5.88605664769316

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
   -1.6702    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6947   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 27  1  0  0  0  0
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 12  8  1  0  0  0  0
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 30 29  1  0  0  0  0
 35 30  1  1  0  0  0
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 34 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.14266750356873

><pIC50 value against TTDC00024>
5.35951856302958

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
    8.3750   -6.0000    0.0000 N   0  0
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   11.3292   -3.6375    0.0000 C   0  0
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   11.3000   -4.4625    0.0000 C   0  0
   10.6250   -3.2000    0.0000 C   0  0
   -0.5875   -4.1417    0.0000 C   0  0
  2  4  1  0
  3  1  1  0
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  6  3  2  0
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 10 12  2  0
 11 17  1  0
 12  6  1  0
 13  9  1  0
 14  4  2  0
 15  8  2  0
 16  8  1  0
 17 30  1  0
 18 11  2  0
 19  1  1  0
 20 13  1  0
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 22 15  1  0
 23 26  1  0
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 31 11  1  0
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 34 16  2  0
 35 15  1  0
 36 33  1  0
  6  7  1  0
  9 10  1  0
 35 32  2  0
 27 23  2  0
M  END

><pIC50 value against TTDS00247>
8.0443122496865

><pIC50 value against TTDC00024>
6.61261017366127

$$$$

          11280715182D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    7.5417   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
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 22 16  1  0     0  0
 23  3  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 31  1  0     0  0
 29 15  1  0     0  0
 30 15  1  0     0  0
 31 18  2  0     0  0
 32 17  1  0     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
 28 32  2  0     0  0
  3  4  1  0     0  0
 10  8  1  0     0  0
 12 20  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6

><pIC50 value against TTDC00024>
5.72124639904717

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -0.9920   -3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7065    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4369    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2775    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.6330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  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  1  0  0  0  0
  7 29  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 20 17  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
8.24565166428898

><pIC50 value against TTDC00024>
7.21112488422458

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    2.7542   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -3.9000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1792   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -3.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    1.2208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8500   -0.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9208   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -3.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 27  1  0     0  0
 16 34  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19 24  1  0     0  0
 20  3  1  0     0  0
 21  4  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 15  1  0     0  0
 25 19  2  0     0  0
 26 28  1  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30  7  1  0     0  0
 31 19  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
 36 20  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 11 10  2  0     0  0
 37 38  1  0     0  0
  9 12  1  0     0  0
 22 23  1  0     0  0
 15 26  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.69897000433602

><pIC50 value against TTDC00024>
6.69897000433602

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.2861   -0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2849   -1.1732    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9997   -1.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7162   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7133   -0.3422    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9979    0.0670    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1401   -1.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8539   -1.5855    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1413   -0.3469    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8564    0.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5668   -0.3528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2814    0.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2831    0.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5642    1.2972    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8526    0.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5629   -1.1778    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1367    1.2941    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5701   -1.5851    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8560   -1.1720    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8612   -0.3472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479    0.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4321   -0.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4341   -1.1754    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1480   -1.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7174    0.0660    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0032   -0.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2885    0.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4258   -0.3477    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1405    0.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8547   -0.3485    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4253   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1396   -1.5856    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
  2 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  2  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
 11 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 29 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.18045606445813

><pIC50 value against TTDC00024>
6.24412514432751

$$$$

          11280715122D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.9042    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
 13 18  1  0     0  0
 14 10  2  0     0  0
 15  3  2  0     0  0
 16 11  2  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 19  2  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24  9  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  9  7  2  0     0  0
 25 26  1  0     0  0
  8 11  1  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.89619627904404

><pIC50 value against TTDC00024>
6.56863623584101

$$$$

  SciTegic01161211233D

 33 36  0  0  0  0            999 V2000
   -4.4248  -17.8438    0.0000 C   0  0
   -4.4260  -18.6715    0.0000 C   0  0
   -3.7130  -19.0843    0.0000 C   0  0
   -2.9936  -18.6709    0.0000 C   0  0
   -2.9968  -17.8399    0.0000 C   0  0
   -3.7150  -17.4310    0.0000 C   0  0
   -3.7143  -19.9094    0.0000 C   0  0
   -3.7218  -20.7315    0.0000 F   0  0
   -2.8893  -19.9139    0.0000 F   0  0
   -4.5394  -19.9080    0.0000 F   0  0
   -2.2843  -17.4237    0.0000 C   0  0
   -1.5678  -17.8327    0.0000 N   0  0
   -2.2884  -16.5988    0.0000 O   0  0
   -0.8553  -17.4167    0.0000 C   0  0
   -0.1429  -17.8284    0.0000 C   0  0
    0.5691  -17.4130    0.0000 C   0  0
    0.5654  -16.5871    0.0000 C   0  0
   -0.1562  -16.1783    0.0000 C   0  0
   -0.8652  -16.5960    0.0000 C   0  0
    1.2773  -16.1701    0.0000 C   0  0
    1.2834  -17.8209    0.0000 N   0  0
    1.2851  -18.6470    0.0000 C   0  0
    2.7108  -17.8180    0.0000 N   0  0
    1.9940  -17.4042    0.0000 C   0  0
    3.4248  -17.4047    0.0000 C   0  0
    1.9911  -16.5792    0.0000 O   0  0
    2.7124  -18.6440    0.0000 C   0  0
    1.9999  -19.0529    0.0000 C   0  0
    1.9988  -19.8725    0.0000 C   0  0
    2.7093  -20.2843    0.0000 N   0  0
    3.4226  -19.8703    0.0000 C   0  0
    3.4203  -19.0520    0.0000 N   0  0
    4.1382  -20.2811    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
 21 22  1  0
  7 10  1  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 21 24  1  0
 22 28  1  0
 27 23  1  0
 23 24  1  0
 16 21  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 24 26  2  0
 11 13  2  0
  1  2  2  0
 27 28  2  0
 12 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
M  END

><pIC50 value against TTDS00247>
7.88605664769316

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.8000   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2250   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9542   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1250   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0500   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2375   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 24  1  0     0  0
 19  3  1  0     0  0
 20  4  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 18  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 11  9  2  0     0  0
 29 30  1  0     0  0
 10 12  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.52287874528034

><pIC50 value against TTDC00024>
7.15490195998574

$$$$

          11280715182D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.9417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5167   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -2.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8417   -0.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6625   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -4.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9250   -2.0167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 14  1  0     0  0
 10  9  2  0     0  0
 11 25  1  0     0  0
 12 20  1  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 10  1  0     0  0
 18  3  1  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 26  1  0     0  0
 26 31  1  0     0  0
 27 12  1  0     0  0
 28 29  1  0     0  0
 29 16  2  0     0  0
 30 15  1  0     0  0
 31 17  1  0     0  0
 30 28  2  0     0  0
  3  4  1  0     0  0
 10  8  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.22914798835786

><pIC50 value against TTDC00024>
6.76955107862173

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00247>
9.08092190762393

><pIC50 value against TTDC00024>
8.04575749056067

$$$$

          11280715272D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.1042   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -6.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -5.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7500   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4708   -6.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5292   -6.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0875   -3.9500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9 13  1  0     0  0
 10  9  2  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  2  1  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 19  1  0     0  0
 19 12  2  0     0  0
 20 11  1  0     0  0
  3  5  1  0     0  0
 18 20  2  0     0  0
  8 10  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.16749108729376

><pIC50 value against TTDC00024>
5.55284196865778

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    5.2667   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -4.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417    0.7708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2667   -1.4500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2625   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9792   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -5.8292    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  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 28  1  0     0  0
 23 27  1  0     0  0
 24 26  2  0     0  0
 25 15  2  0     0  0
 26 16  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 18  1  0     0  0
 30 18  1  0     0  0
 31 18  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
 10  9  1  0     0  0
 25 24  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.13667713987954

><pIC50 value against TTDC00024>
7.08618614761628

$$$$

          11280715182D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.8542   -1.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -0.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4083    2.6958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8542    1.6333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4292    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2875    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    1.6500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0000   -0.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5667    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.0167    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 13  1  0     0  0
 11 19  1  0     0  0
 12 25  1  0     0  0
 13  6  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 31  1  0     0  0
 26 11  1  0     0  0
 27 29  2  0     0  0
 28 15  2  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 28 27  1  0     0  0
 20 11  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.15490195998574

><pIC50 value against TTDC00024>
6.49485002168009

$$$$

          11280715282D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    4.0667   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -5.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542   -5.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -4.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2125   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -7.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -5.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -3.4917    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  1  0     0  0
  7  4  2  0     0  0
  8  7  1  0     0  0
  9  5  2  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  8  2  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 21  2  0     0  0
  5  8  1  0     0  0
 11 10  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.29242982390206

><pIC50 value against TTDC00024>
5.88605664769316

$$$$

          11280715012D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    1.9875   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667    0.0250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4125   -2.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0083   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -5.2542    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 29  1  0     0  0
 22 23  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 28  1  0     0  0
 34 25  1  0     0  0
  9  8  1  0     0  0
 24 22  2  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.63827216398241

><pIC50 value against TTDC00024>
7.48148606012211

$$$$

          11280715182D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.8792   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4542   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -4.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0250   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -4.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -2.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.3042   -4.9750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.4000    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 12  1  0     0  0
 10  9  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13 21  1  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 27  1  0     0  0
 17 10  1  0     0  0
 18  3  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 30  1  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 24 26  2  0     0  0
 25 14  2  0     0  0
 26 15  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 17  1  0     0  0
 30 31  1  0     0  0
 31 29  1  0     0  0
 24 25  1  0     0  0
  4  3  1  0     0  0
  8 10  1  0     0  0
 16 28  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.34678748622466

><pIC50 value against TTDC00024>
6.63827216398241

$$$$

  CDK    9/16/09,9:48

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.7783    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    2.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -1.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7868   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086    1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7 13  1  6  0  0  0 
  3  6  2  0  0  0  0 
  8 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 23  1  1  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.44369749923271

><pIC50 value against TTDC00024>
6.2518119729938

$$$$

          11280715072D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    6.1542   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -5.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417   -4.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0125   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.6750    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  1  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17 15  1  0     0  0
  5  3  1  0     0  0
  7 10  1  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.33724216831843

><pIC50 value against TTDC00024>
5.72124639904717

$$$$

          11290713132D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.6027   -8.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6016   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3164   -9.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3146   -7.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0300   -8.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0307   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7497   -9.6362    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4683   -9.2194    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4635   -8.3852    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7440   -7.9759    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1844   -9.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8882   -7.9835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8914   -7.1534    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1777   -6.7411    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4623   -7.1538    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4652   -7.9831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1795   -8.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6067   -6.7423    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1807   -9.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3165  -10.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8972   -9.2138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6110   -9.6270    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3234   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3206   -8.3866    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5995   -7.9770    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8901   -8.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0329   -7.9704    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7495   -8.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4619   -7.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1785   -8.3717    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2695   -9.1878    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0773   -9.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4861   -8.6384    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9308   -8.0283    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
 13 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  0     0  0
 11 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  1 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  1  0     0  0
 24 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  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  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
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.19382002601611

><pIC50 value against TTDC00024>
6.01772876696043

$$$$

          11280714582D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    8.3667   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2750   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4667   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6583   -7.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5667   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1792   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3667   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0750   -5.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.2750   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9875   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.6500    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 13  1  0     0  0
 11 25  1  0     0  0
 12 20  1  0     0  0
 13  6  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 26  1  0     0  0
 26 31  1  0     0  0
 27 12  1  0     0  0
 28 29  2  0     0  0
 29 16  1  0     0  0
 30 15  2  0     0  0
 31 17  1  0     0  0
  7  6  1  0     0  0
 10  9  2  0     0  0
 30 28  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.82390874094432

><pIC50 value against TTDC00024>
6.45842075605342

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   12.4667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6625   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0792   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4792   -4.0792    0.0000 S   0  0  3  0  0  0           0  0  0
   12.8042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -5.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7917   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6292    1.7583    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8042    0.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8750    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7167   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9042   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0500    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2792    1.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0417    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6292    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2917    3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1792   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 26  1  0     0  0
 16 34  1  0     0  0
 17  6  2  0     0  0
 18  6  2  0     0  0
 19 23  1  0     0  0
 20  3  2  0     0  0
 21 12  2  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 19  2  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29  6  1  0     0  0
 30  7  1  0     0  0
 31 19  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 11 10  2  0     0  0
 37 38  1  0     0  0
  9 12  1  0     0  0
 21 22  1  0     0  0
 15 25  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.15490195998574

><pIC50 value against TTDC00024>
6.39794000867204

$$$$

          11280715182D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    5.0167   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -2.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1625   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.3000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4417   -3.7625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0750   -1.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.2875    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
   -1.2875   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -2.0875    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 12  1  0     0  0
 10  9  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 10  1  0     0  0
 16  3  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 25  1  0     0  0
 20 22  2  0     0  0
 21 13  2  0     0  0
 22 14  1  0     0  0
 23 19  1  0     0  0
 24 19  1  0     0  0
 25 27  1  0     0  0
 26 15  1  0     0  0
 27 28  1  0     0  0
 28 26  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 21 20  1  0     0  0
  3  4  1  0     0  0
 10  8  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.35654732351381

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

          11280715182D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    9.2292   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542    0.2333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2167   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -4.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6625   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.6375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.3750   -4.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2250   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.8917    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 13  1  0     0  0
 11 19  1  0     0  0
 12 25  1  0     0  0
 13  6  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 31  1  0     0  0
 26 11  1  0     0  0
 27 29  2  0     0  0
 28 15  2  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 33  1  0     0  0
 32 30  1  0     0  0
 33 32  1  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 28 27  1  0     0  0
 20 11  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.22184874961636

><pIC50 value against TTDC00024>
6.61978875828839

$$$$

          11280715182D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   11.7250   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7250   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -4.3125    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2917   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4417   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9375   -1.9167    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1542   -3.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.7167   -1.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9792   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2167   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8667   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.1042    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 10  2  0     0  0
 10 14  1  0     0  0
 11 31  1  0     0  0
 12 21  1  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 15  1  0     0  0
 19  3  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26 30  2  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 27  2  0     0  0
 30 28  1  0     0  0
 31 32  1  0     0  0
 32 38  1  0     0  0
 33 26  1  0     0  0
 34 12  1  0     0  0
 35 37  1  0     0  0
 36 16  1  0     0  0
 37 17  2  0     0  0
 38 33  1  0     0  0
 35 36  2  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
 29 26  1  0     0  0
 12 20  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.55284196865778

><pIC50 value against TTDC00024>
6.92081875395237

$$$$

          11280715112D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 19  2  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 11  2  0     0  0
 17 22  1  0     0  0
 18  3  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 17  1  0     0  0
 24  8  1  0     0  0
 25  9  1  0     0  0
 26 20  1  0     0  0
 27 15  2  0     0  0
 28 20  2  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 27  1  0     0  0
 33 32  2  0     0  0
  9  8  2  0     0  0
 30 31  1  0     0  0
  7 10  1  0     0  0
 13 12  1  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.07572071393812

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

  SciTegic01161211253D

 28 31  0  0  0  0            999 V2000
    8.0678  -24.8248    0.0000 C   0  0
    8.8928  -24.8248    0.0000 C   0  0
    7.6532  -25.5413    0.0000 O   0  0
    7.6532  -24.1125    0.0000 O   0  0
    9.3033  -24.1125    0.0000 O   0  0
   10.1284  -24.1125    0.0000 C   0  0
   10.5430  -23.3960    0.0000 C   0  0
   11.3680  -23.3960    0.0000 C   0  0
   11.7826  -24.1125    0.0000 C   0  0
   11.3680  -24.8248    0.0000 C   0  0
   10.5430  -24.8248    0.0000 C   0  0
   10.1284  -22.6795    0.0000 O   0  0
    9.3033  -22.6795    0.0000 C   0  0
   12.6077  -24.1125    0.0000 C   0  0
   13.0223  -24.8248    0.0000 N   0  0
   13.8474  -24.8248    0.0000 C   0  0
   14.2578  -24.1125    0.0000 C   0  0
   13.8474  -23.3960    0.0000 C   0  0
   13.0223  -23.3960    0.0000 N   0  0
   15.0640  -24.2798    0.0000 C   0  0
   15.1484  -25.1022    0.0000 C   0  0
   14.3936  -25.4424    0.0000 S   0  0
   15.7303  -23.8017    0.0000 C   0  0
   16.4852  -24.1335    0.0000 C   0  0
   16.5696  -24.9517    0.0000 C   0  0
   15.9033  -25.4424    0.0000 C   0  0
   14.2578  -22.6795    0.0000 O   0  0
   17.1486  -23.6500    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  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  5  6  1  0
 12 13  1  0
  7 12  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 20 23  2  0
 16 22  1  0
 17 20  1  0
 18 27  2  0
  9 14  1  0
  2  5  1  0
 24 28  1  0
M  END

><pIC50 value against TTDS00247>
5.72124639904717

><pIC50 value against TTDC00024>
5.72124639904717

$$$$

          11280715112D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.6167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -5.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2750   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -6.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -5.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -3.4042    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
    4.9792   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 24  1  0     0  0
 19  4  2  0     0  0
 20  3  1  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 18  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 11  9  2  0     0  0
 28 29  1  0     0  0
 10 12  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.16749108729376

><pIC50 value against TTDC00024>
6.69897000433602

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -0.9583   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1083   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2500   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1083   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -3.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5333   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833   -0.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4667   -2.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1667   -0.4917    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
    1.1750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -2.9667    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  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 24  2  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 10  9  1  0     0  0
 22 23  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.09691001300806

><pIC50 value against TTDC00024>
6.95860731484177

$$$$

          11280715182D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    7.2042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    1.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4917   -0.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9250   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -2.5167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.1875   -0.0542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.7042    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 14  1  0     0  0
 10  9  2  0     0  0
 11 19  1  0     0  0
 12 25  1  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 10  1  0     0  0
 18  3  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 31  1  0     0  0
 26 11  1  0     0  0
 27 29  1  0     0  0
 28 15  1  0     0  0
 29 16  2  0     0  0
 30 17  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 28 27  2  0     0  0
  4  3  1  0     0  0
  8 10  1  0     0  0
 20 11  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.38721614328026

><pIC50 value against TTDC00024>
6.76955107862173

$$$$

          11280715002D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    2.7792   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2042   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8792   -0.2875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8875   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2167   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    2.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 27  1  0     0  0
 16 34  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19 24  1  0     0  0
 20  3  1  0     0  0
 21  4  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 15  1  0     0  0
 25 19  2  0     0  0
 26 28  1  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30  7  1  0     0  0
 31 10  1  0     0  0
 32 19  1  0     0  0
 33 11  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
 36 20  1  0     0  0
 37 32  1  0     0  0
 38 31  1  0     0  0
 39 33  1  0     0  0
 40 37  1  0     0  0
 11 10  2  0     0  0
 38 39  1  0     0  0
  9 12  1  0     0  0
 22 23  1  0     0  0
 15 26  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.15490195998574

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   14.4417   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8667   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7792   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6375   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0542   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4542   -1.9667    0.0000 S   0  0  3  0  0  0           0  0  0
   12.6000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5917   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3792   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6000   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3667    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3667    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6917   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5417    1.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7792    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2000    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9792   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15  4  1  0     0  0
 16  7  2  0     0  0
 17  7  2  0     0  0
 18 23  1  0     0  0
 19  3  2  0     0  0
 20 12  2  0     0  0
 21 14  2  0     0  0
 22 18  2  0     0  0
 23 15  1  0     0  0
 24 18  1  0     0  0
 25  7  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 11  9  2  0     0  0
 29 30  1  0     0  0
 10 12  1  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.39794000867204

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

  SciTegic12111210002D

 32 34  0  0  0  0            999 V2000
    0.1958    4.8792    0.0000 C   0  0
    0.1958    5.7042    0.0000 C   0  0
   -1.2333    2.4083    0.0000 C   0  0
   -0.5208   -3.7792    0.0000 C   0  0
   -0.5208   -2.9542    0.0000 C   0  0
   -1.2333    3.2333    0.0000 N   0  0
   -1.2333   -2.5417    0.0000 C   0  0
    0.9083    4.4667    0.0000 C   0  0
   -1.9500    1.9958    0.0000 N   0  0
   -0.5208    4.4667    0.0000 C   0  0
    0.1958   -2.5417    0.0000 N   0  0
   -1.2333   -1.7167    0.0000 C   0  0
   -0.5208    3.6458    0.0000 C   0  0
   -0.5208    1.9958    0.0000 O   0  0
    0.1958   -4.1917    0.0000 O   0  0
   -1.9500   -1.3042    0.0000 O   0  0
    1.0208    5.7042    0.0000 F   0  0
    0.1958    6.5292    0.0000 F   0  0
   -0.6292    5.7042    0.0000 F   0  0
    0.9083    3.6458    0.0000 C   0  0
   -1.2333   -4.1917    0.0000 N   0  0
   -1.9500    1.1708    0.0000 C   0  0
   -1.9500   -0.4792    0.0000 C   0  0
    0.1958   -1.7167    0.0000 C   0  0
    0.1958    3.2333    0.0000 C   0  0
    1.6250    4.8792    0.0000 Cl  0  0
   -0.5208   -1.3042    0.0000 C   0  0
   -1.2333    0.7583    0.0000 C   0  0
   -2.6625    0.7583    0.0000 C   0  0
   -1.2333   -0.0667    0.0000 C   0  0
   -2.6625   -0.0667    0.0000 C   0  0
   -1.2333   -5.0167    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  7  2  0
  6 13  1  0
  7 12  1  0
  8  1  1  0
  9  3  1  0
 10  1  2  0
 11 24  2  0
 12 16  1  0
 13 10  1  0
 14  3  2  0
 15  4  2  0
 16 23  1  0
 17  2  1  0
 18  2  1  0
 19  2  1  0
 20  8  2  0
 21  4  1  0
 22  9  1  0
 23 30  1  0
 24 27  1  0
 25 13  2  0
 26  8  1  0
 27 12  2  0
 28 22  1  0
 29 22  2  0
 30 28  2  0
 31 29  1  0
 32 21  1  0
 25 20  1  0
 23 31  2  0
  5 11  1  0
M  END

><pIC50 value against TTDS00247>
6.4089353929735

><pIC50 value against TTDC00024>
6.23657200643706

$$$$

  Mrv0541 04051115152D          

 42 46  0  0  0  0            999 V2000
    1.1379    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -3.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.9963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  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
 37 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
5.94081538236863

><pIC50 value against TTDC00024>
5.91506642506328

$$$$

          11280714592D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.5167   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750    1.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  1  0     0  0
 18  4  2  0     0  0
 19 12  2  0     0  0
 20 13  2  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 17  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 11 10  2  0     0  0
 30 31  1  0     0  0
  9 12  1  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7

><pIC50 value against TTDC00024>
6.15490195998574

$$$$

  CDK    9/16/09,9:48

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.6273   -5.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260   -6.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3384   -6.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3365   -5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0540   -5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0531   -6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661   -6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4845   -6.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4854   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7678   -5.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1974   -6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9123   -6.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6236   -6.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380   -6.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3406   -5.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6226   -5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9112   -5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0549   -5.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9130   -5.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3325   -4.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0507   -6.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  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 
  1  2  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 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5 10  1  0  0  0  0 
 15 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1 19  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.79588001734407

><pIC50 value against TTDC00024>
6.22184874961636

$$$$

          11280715182D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.7792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -3.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9292   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0750   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2125   -2.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5125   -0.9667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5000   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    0.0458    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 12  1  0     0  0
 10  9  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 10  1  0     0  0
 16  3  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 24  1  0     0  0
 20 25  1  0     0  0
 21 22  2  0     0  0
 22 14  1  0     0  0
 23 13  2  0     0  0
 24 20  1  0     0  0
 25 15  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
 23 21  1  0     0  0
  3  4  1  0     0  0
 10  8  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.52287874528034

><pIC50 value against TTDC00024>
6.82390874094432

$$$$

          11280715112D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13 16  1  0     0  0
 14  4  2  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 18  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
  9  7  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 25 21  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.72353819582676

><pIC50 value against TTDC00024>
6.56863623584101

$$$$

          11280715272D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    6.4542   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -7.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417   -7.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1542   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -6.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5917   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -8.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -8.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792   -7.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8792   -7.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4292   -4.7292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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 15 11  1  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7

><pIC50 value against TTDC00024>
6.82390874094432

$$$$

  Mrv0541 04051115152D          

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 46 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDC00024>
6.95860731484177

$$$$

  Mrv0541 04051115152D          

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M  END

><pIC50 value against TTDS00247>
6.80687540164554

><pIC50 value against TTDC00024>
7.42021640338319

$$$$

          11280715082D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
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 10  2  2  0     0  0
 11  4  1  0     0  0
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M  END

><pIC50 value against TTDS00247>
5.78251605578609

><pIC50 value against TTDC00024>
6.05060999335509

$$$$

          11280715182D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
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    4.2167   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8000   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    0.5708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5042   -1.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5250   -1.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3417   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -1.1292    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 10  2  0     0  0
 10 12  1  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17  3  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 31  1  0     0  0
 21 25  2  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 22  2  0     0  0
 25 23  1  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
 28 29  1  0     0  0
 29 15  2  0     0  0
 30 14  1  0     0  0
 31 27  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 28 30  2  0     0  0
  4  3  1  0     0  0
  8  9  1  0     0  0
 24 21  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.10790539730952

><pIC50 value against TTDC00024>
6.88605664769316

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -0.3583   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -4.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958   -4.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3625   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -2.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -5.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -4.8625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.9333   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -1.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0750   -0.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0750   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 11  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13 15  1  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16  7  2  0     0  0
 17 12  2  0     0  0
 18 14  1  0     0  0
 19 10  1  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
 22  9  2  0     0  0
 23 22  1  0     0  0
 24 23  2  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
  8  4  1  0     0  0
 13 10  2  0     0  0
 24 17  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.35556141053216

><pIC50 value against TTDC00024>
6.79588001734407

$$$$

  SciTegic01161211232D

 43 48  0  0  0  0            999 V2000
   10.7997    0.5931    0.0000 C   0  0
   11.5162    1.0065    0.0000 C   0  0
   11.5133    1.8370    0.0000 C   0  0
   10.7979    2.2461    0.0000 C   0  0
   10.0849    1.0060    0.0000 C   0  0
   10.0862    1.8349    0.0000 C   0  0
    9.2982    2.0923    0.0000 N   0  0
    8.8099    1.4224    0.0000 C   0  0
    9.2962    0.7511    0.0000 C   0  0
    7.9849    1.4236    0.0000 O   0  0
    9.0401   -0.0331    0.0000 C   0  0
    8.2532   -0.2796    0.0000 C   0  0
    7.5882    0.2095    0.0000 N   0  0
    6.9157   -0.2685    0.0000 C   0  0
    7.1627   -1.0558    0.0000 C   0  0
    7.9874   -1.0643    0.0000 C   0  0
    6.1338   -0.0054    0.0000 C   0  0
    8.4647   -1.7372    0.0000 C   0  0
    6.7479   -1.7689    0.0000 C   0  0
    5.9229   -1.7663    0.0000 N   0  0
    7.1581   -2.4847    0.0000 O   0  0
    5.4381   -1.1016    0.0000 C   0  0
    4.6527   -1.3540    0.0000 C   0  0
    4.6500   -2.1791    0.0000 C   0  0
    5.4338   -2.4364    0.0000 C   0  0  2  0  0  0
    5.6868   -3.2217    0.0000 C   0  0
    5.1331   -3.8333    0.0000 N   0  0
    4.3168   -3.7500    0.0000 C   0  0
    3.9793   -4.5028    0.0000 C   0  0
    4.5910   -5.0564    0.0000 C   0  0
    5.3064   -4.6457    0.0000 C   0  0
   12.2313    0.5951    0.0000 S   0  0
   12.9451    1.0087    0.0000 C   0  0
   13.6602    0.5973    0.0000 C   0  0
   13.6568   -0.2261    0.0000 C   0  0
   14.3711   -0.6374    0.0000 C   0  0
   15.0859   -0.2237    0.0000 C   0  0
   15.0820    0.6056    0.0000 C   0  0
   14.3671    1.0131    0.0000 C   0  0
   14.3616    1.8381    0.0000 Cl  0  0
   12.9418   -0.6375    0.0000 Cl  0  0
   11.6417    0.0125    0.0000 O   0  0
   12.8125    0.0125    0.0000 O   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  8 10  2  0
  5  6  2  0
  9 11  2  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  1  0
 25 26  1  1
 12 13  1  0
 26 27  1  0
 27 28  1  0
  5  1  1  0
  2  3  1  0
  3  4  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 13 14  1  0
  2 32  1  0
 14 15  2  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 16 12  2  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 14 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 16 18  1  0
 38 39  2  0
 39 34  1  0
  8  9  1  0
 39 40  1  0
 15 19  1  0
 35 41  1  0
  9  5  1  0
 32 42  2  0
 19 20  1  0
 32 43  2  0
M  END

><pIC50 value against TTDS00247>
5.22184874961636

><pIC50 value against TTDC00024>
5.52287874528034

$$$$
