
          11280715202D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    8.3792   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -5.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6667   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -7.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2417   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -5.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    9.6917   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6667   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -5.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5042   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -8.6750    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  1  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
  6 15  1  6     0  0
  8 16  1  1     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 22  1  0     0  0
 20 19  2  0     0  0
 21 15  1  0     0  0
 12 22  1  6     0  0
 23 18  1  0     0  0
 24  9  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 31 24  2  0     0  0
 32 25  2  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 11  9  2  0     0  0
 31 32  1  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00105>
7.26760624017703

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
 10  4  2  0     0  0
  5 11  1  1     0  0
 12 28  1  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 21  1  0     0  0
 17  9  1  0     0  0
 18 29  1  0     0  0
 19 22  1  0     0  0
 20 15  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 14  1  0     0  0
 25 16  1  0     0  0
 26 11  1  0     0  0
 27 30  1  0     0  0
 28 31  2  0     0  0
 29 24  1  0     0  0
 30 17  2  0     0  0
 31 17  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 27 12  2  0     0  0
 19 16  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDC00105>
7.33724216831843

$$$$

          11280715342D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    6.4667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3125   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9125   -4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5917   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4667   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  5  8  1  6     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11  9  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 27  1  0     0  0
 18 19  1  0     0  0
  9 19  1  1     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 13  1  0     0  0
 24 13  2  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 18  1  0     0  0
 28 17  1  0     0  0
 29 17  2  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 23  2  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 32  1  0     0  0
 37 30  2  0     0  0
 38 34  2  0     0  0
 31 36  2  0     0  0
 33 37  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.61439372640169

><pIC50 value against TTDC00105>
6.20411998265593

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    2.6000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -2.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 12  1  0     0  0
 16  9  1  0     0  0
 17 21  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
  6 20  1  1     0  0
 21 15  1  0     0  0
 22 19  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 18  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 24  2  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 23  1  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 37 29  1  0     0  0
 36 34  1  0     0  0
 35 30  2  0     0  0
 37 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
10.2218487496164

><pIC50 value against TTDC00105>
8.08092190762393

$$$$

          11280715072D 1   1.00000     0.00000     0

 47 49  0     1  0            999 V2000
   11.2042   -5.2417    0.0000 S   0  0  3  0  0  0           0  0  0
   11.8750   -5.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9667   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1167   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2042   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6292   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7875   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4500   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2917   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    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  5  1  0     0  0
  5  6  1  0     0  0
  6 20  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 13  1  0     0  0
 10 25  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13 12  1  0     0  0
 14  3  2  0     0  0
 15 10  1  0     0  0
  5 16  1  6     0  0
 17  6  2  0     0  0
 18 10  2  0     0  0
 19  9  2  0     0  0
 20 26  1  0     0  0
 21 37  1  0     0  0
 22  9  1  0     0  0
 23  2  1  0     0  0
 24  2  1  0     0  0
 25 41  1  0     0  0
 26 15  1  0     0  0
 27 32  1  0     0  0
 28 11  1  0     0  0
 29 42  1  0     0  0
 30 27  1  0     0  0
 31 34  1  0     0  0
 32 35  2  0     0  0
 33 22  1  0     0  0
 34 29  2  0     0  0
 35 29  1  0     0  0
 36 16  1  0     0  0
 37 24  1  0     0  0
 38 23  1  0     0  0
 39 40  1  0     0  0
 12 40  1  1     0  0
 41 28  1  0     0  0
 42 39  1  0     0  0
 43 36  1  0     0  0
 44 36  1  0     0  0
 45 44  1  0     0  0
 46 43  1  0     0  0
 47 45  1  0     0  0
 38 21  1  0     0  0
 47 46  1  0     0  0
 27 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
8.7619538968712

$$$$

          11280715422D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -1.5833    1.1583    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5833    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0000    1.1583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8625    1.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2958    2.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7250    2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  6  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14 22  2  0     0  0
 15  9  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
 19 25  1  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 28  1  0     0  0
 23 27  2  0     0  0
 24 19  1  0     0  0
 25 29  1  0     0  0
 26 10  1  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 21  2  0     0  0
 30 20  1  0     0  0
 15  8  1  0     0  0
  7  4  1  0     0  0
 25 30  2  0     0  0
 14 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.63827216398241

><pIC50 value against TTDC00105>
5.49485002168009

$$$$

          11280715342D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    0.7750  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -10.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -10.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2917  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -11.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7750   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8167  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7750   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833  -11.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -7.2500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2542   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.3000   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8167   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -7.2542    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  1  1  0     0  0
  5  1  1  0     0  0
  6 16  2  0     0  0
  7 10  2  0     0  0
  8 14  1  0     0  0
  4  9  1  6     0  0
 10 22  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  1  2  0     0  0
 14 11  1  0     0  0
 15  3  2  0     0  0
 16 23  1  0     0  0
 17  8  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21  6  1  0     0  0
 22 23  2  0     0  0
 23 31  1  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 11 26  1  1     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 12 30  1  6     0  0
 31 25  1  0     0  0
 32 18  2  0     0  0
 33 18  1  0     0  0
 34 19  1  0     0  0
 35 19  2  0     0  0
 36 33  2  0     0  0
 37 34  2  0     0  0
 38 35  1  0     0  0
 39 32  1  0     0  0
 40 38  2  0     0  0
 41 36  1  0     0  0
 37 40  1  0     0  0
  6  7  1  0     0  0
 39 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.47495519296316

><pIC50 value against TTDC00105>
8.14266750356873

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
7.32790214206428

><pIC50 value against TTDC00105>
5.1249387366083

$$$$

  SciTegic11161111432D

 26 27  0  0  0  0            999 V2000
    3.5250   -3.8167    0.0000 O   0  0
    4.3500   -3.8208    0.0000 S   0  0
    3.9411   -3.1043    0.0000 O   0  0
    4.3608   -4.6456    0.0000 C   0  0
    3.7029   -5.1402    0.0000 C   0  0
    3.9665   -5.9211    0.0000 C   0  0
    4.7892   -5.9121    0.0000 C   0  0
    5.0365   -5.1218    0.0000 S   0  0
    5.2858   -6.5737    0.0000 C   0  0
    5.7762   -7.2338    0.0000 C   0  0
    6.1938   -7.9474    0.0000 C   0  0
    5.7887   -8.6640    0.0000 C   0  0
    6.2046   -9.3738    0.0000 C   0  0
    7.0311   -9.3689    0.0000 C   0  0
    7.4401   -8.6504    0.0000 C   0  0
    7.0187   -7.9386    0.0000 C   0  0
    7.4507  -10.0768    0.0000 C   0  0
    5.0618   -3.4028    0.0000 N   0  0
    5.7807   -3.8074    0.0000 C   0  0
    6.4907   -3.3871    0.0000 C   0  0
    7.2097   -3.7918    0.0000 N   0  0
    6.4817   -2.5621    0.0000 O   0  0
    7.9197   -3.3715    0.0000 O   0  0
    7.0464  -10.7960    0.0000 C   0  0
    7.4671  -11.5057    0.0000 C   0  0
    7.0628  -12.2248    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 14 17  1  0
 10 11  1  0
  7  9  1  0
  2 18  1  0
  4  5  2  0
 18 19  1  0
  5  6  1  0
 19 20  1  0
  6  7  2  0
 20 21  1  0
  7  8  1  0
 20 22  2  0
  4  8  1  0
 21 23  1  0
  2  4  1  0
  9 10  3  0
  3  2  2  0
 17 24  1  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00105>
7.33724216831843

$$$$

  Mrv0541 04051115152D          

 25 25  0  0  0  0            999 V2000
    2.7838   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.1175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7036    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0770    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4272    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    0.3502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0539    0.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
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  3  8  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  2  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
  9 20  1  6  0  0  0
 10 21  1  0  0  0  0
 10 25  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
7.36653154442041

$$$$

  SciTegic08041117222D

 34 36  0  0  0  0            999 V2000
   -4.3542   -5.3458    0.0000 C   0  0
   -4.3542   -6.1708    0.0000 C   0  0
   -3.6421   -6.5792    0.0000 O   0  0
   -2.9301   -6.1708    0.0000 C   0  0
   -2.9301   -5.3458    0.0000 C   0  0
   -3.6421   -4.9292    0.0000 C   0  0
   -4.3816   -4.5431    0.0000 C   0  0
   -5.0774   -4.9864    0.0000 N   0  0
   -4.4175   -3.7189    0.0000 O   0  0
   -5.8092   -4.6053    0.0000 O   0  0
   -2.9333   -4.5125    0.0000 S   0  0
   -2.2157   -4.9194    0.0000 C   0  0
   -2.5250   -3.7958    0.0000 O   0  0
   -3.5208   -3.9250    0.0000 O   0  0
   -2.2130   -5.7428    0.0000 C   0  0
   -1.4962   -6.1496    0.0000 C   0  0
   -0.7840   -5.7314    0.0000 C   0  0
   -0.7931   -4.9022    0.0000 C   0  0
   -1.5105   -4.4991    0.0000 C   0  0
   -0.0657   -6.1374    0.0000 O   0  0
    0.6449   -5.7183    0.0000 C   0  0
    1.3631   -6.1243    0.0000 C   0  0
    2.0738   -5.7053    0.0000 C   0  0
    2.7920   -6.1112    0.0000 N   0  0
    3.5027   -5.6922    0.0000 C   0  0
    4.2209   -6.0981    0.0000 C   0  0
    3.4951   -4.8672    0.0000 O   0  0
    4.2256   -6.9219    0.0000 C   0  0
    4.9430   -7.3278    0.0000 C   0  0
    5.6546   -6.9087    0.0000 C   0  0
    5.6444   -6.0795    0.0000 C   0  0
    4.9265   -5.6773    0.0000 C   0  0
    6.3734   -7.3137    0.0000 O   0  0
    6.3820   -8.1386    0.0000 C   0  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  5  6  1  0
 25 26  1  0
 11 13  2  0
 25 27  2  0
 26 28  2  0
 11 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 32 26  1  0
 15 16  1  0
 30 33  1  0
  7  8  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00104>
6.25963731050576

><pIC50 value against TTDC00105>
6.04575749056067

$$$$

          11280715142D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    6.9167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3875   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4625   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9125   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500   -2.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5500   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1125   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -0.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4042   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7 11  1  6     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 14  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16 10  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 18  1  0     0  0
 21  8  1  0     0  0
 22  9  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
  4 13  1  0     0  0
 23 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22402566887063

><pIC50 value against TTDC00105>
5.63078414258986

$$$$

          11280714442D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    3.6375   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6375    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    2.4083    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4917   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -3.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7792   -2.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4292    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1000    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.9250    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3417   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
 12  6  1  6     0  0
  7  2  1  0     0  0
  8 17  1  0     0  0
  9 13  1  0     0  0
 10  7  1  0     0  0
  3 11  1  6     0  0
 12 10  1  0     0  0
 13  5  2  0     0  0
 14  2  2  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 23  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
  7 20  1  1     0  0
 21  4  1  0     0  0
 22  6  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 31  2  0     0  0
 27 11  1  0     0  0
 28 11  1  0     0  0
 29 11  1  0     0  0
 30 12  1  0     0  0
 31 23  1  0     0  0
 32 21  1  0     0  0
 33 30  1  0     0  0
 34 33  1  0     0  0
 35 34  1  0     0  0
 25  8  2  0     0  0
  9 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00105>
7.82390874094432

$$$$

          11280715172D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    1.5542   -1.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5917   -0.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9792   -1.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0500   -2.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9750   -2.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -2.9292    0.0000 C   0  0  1  0  0  0           0  0  0
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    0.8250   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8667   -3.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  3  5  1  1     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  7  2  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 23  2  0     0  0
 19  4  1  0     0  0
 20  4  1  0     0  0
 21 14  1  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 13  1  0     0  0
 12 25  1  6     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 21  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 31 27  2  0     0  0
 32 30  2  0     0  0
  5  4  1  0     0  0
 22 18  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00105>
8.52287874528034

$$$$

  Mrv0541 04051115152D          

 32 34  0  0  0  0            999 V2000
    1.7300    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -0.3845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9050   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -1.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -1.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0536   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -2.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -2.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -1.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8550    0.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 20  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 24  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 26 19  1  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
6.93930215964639

><pIC50 value against TTDC00105>
5.34678748622466

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
   -0.1544   -0.4880    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1585   -1.3140    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5507   -1.7282    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5591   -0.0764    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4205   -1.7604    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5946   -1.7604    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3375   -0.9753    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0076   -0.4880    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.6733   -0.9753    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0089    0.3379    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2942    0.7519    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2955    1.5779    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5783    0.3401    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5819   -0.4892    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8702   -0.9010    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1524    0.3364    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8687    0.7527    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2639   -2.1399    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1361   -2.4425    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9637   -1.0129    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2742   -0.4895    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5593    0.7495    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2746    1.1623    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2620   -2.9643    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9711   -3.3759    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6866   -2.9676    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6885   -2.1432    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9749   -1.7270    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3982   -3.3829    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3938   -4.2099    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1067   -4.6255    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8245   -4.2150    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8249   -3.3849    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1114   -2.9731    0.0000 C   0  0  0  0  0  0           0  0  0
  1 16  1  0     0  0
 16 17  1  0     0  0
  9  5  1  0     0  0
  3 18  1  0     0  0
  3 19  2  0     0  0
  8 10  1  6     0  0
  3 20  2  0     0  0
  1  2  1  0     0  0
  4 21  2  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  1  4  1  0     0  0
 22 23  1  0     0  0
 18 24  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 18 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
 29 30  2  0     0  0
  8  9  1  0     0  0
 30 31  1  0     0  0
 13 17  1  0     0  0
 31 32  2  0     0  0
 14 15  1  0     0  0
 32 33  1  0     0  0
 15  1  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00105>
6.6252516539899

$$$$

  SciTegic10191216022D

 39 42  0  0  0  0            999 V2000
   12.0434    2.4473    0.0000 C   0  0
   11.2164    2.4788    0.0000 C   0  0
   10.7777    1.7814    0.0000 C   0  0
   11.1646    1.0474    0.0000 C   0  0
   11.9953    1.0203    0.0000 C   0  0
   12.4301    1.7230    0.0000 C   0  0
    9.9534    1.8129    0.0000 S   0  0
    9.1255    1.8150    0.0000 C   0  0
    9.9701    2.6377    0.0000 O   0  0
    9.9394    0.9880    0.0000 O   0  0
   13.2546    1.6968    0.0000 O   0  0
   13.6442    0.9694    0.0000 C   0  0
   14.4687    0.9432    0.0000 C   0  0
   14.8568    0.2149    0.0000 C   0  0
   15.6806    0.1883    0.0000 C   0  0
   16.1164    0.8898    0.0000 N   0  0
   14.9000    1.6425    0.0000 C   0  0
   15.7221    1.6156    0.0000 C   0  0
   16.1546    2.3130    0.0000 C   0  0
   15.7663    3.0378    0.0000 C   0  0
   14.9410    3.0609    0.0000 C   0  0
   14.5121    2.3628    0.0000 C   0  0
   16.0698   -0.5391    0.0000 C   0  0
    8.7112    1.1016    0.0000 C   0  0
    7.8862    1.1038    0.0000 N   0  0
    9.1219    0.3861    0.0000 C   0  0
    8.7075   -0.3274    0.0000 C   0  0
    7.8790   -0.3196    0.0000 C   0  0
    7.4647   -1.0290    0.0000 C   0  0
    7.8718   -1.7468    0.0000 N   0  0
    8.6978   -1.7510    0.0000 C   0  0
    9.1166   -1.0371    0.0000 C   0  0
    7.4755    1.8193    0.0000 C   0  0
    7.4719    0.3903    0.0000 O   0  0
    6.6505    1.8214    0.0000 O   0  0
    7.4548   -2.4588    0.0000 C   0  0
    7.0355   -3.1672    0.0000 C   0  0
    8.1657   -2.8773    0.0000 C   0  0
    6.7430   -2.0416    0.0000 C   0  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 22 17  2  0
  6 11  1  0
 15 23  1  0
  5  6  2  0
 24  8  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 24 26  1  0
 12 13  1  0
 26 27  1  0
 27 28  1  0
  1  2  2  0
 13 14  2  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 16  2  0
 25 33  1  0
 16 18  1  0
 25 34  1  0
 17 13  1  0
 33 35  2  0
  7  8  1  0
 30 36  1  0
 36 37  1  0
 17 18  1  0
 36 38  1  0
  7  9  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00105>
5.82390874094432

$$$$

          11280715172D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
   10.2417   -1.6167    0.0000 S   0  0  3  0  0  0           0  0  0
   10.1792   -2.2417    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6000   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
   10.5917   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6792   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.2417    0.0000 C   0  0  3  0  0  0           0  0  0
   11.1542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7417   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1167   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6667   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8167   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2500   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8792    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0000   -4.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4542    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  1     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 18  2  0     0  0
 16  4  1  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21 12  1  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 22  1  0     0  0
 15 17  1  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.84466396253494

><pIC50 value against TTDC00105>
6.86646109162978

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    0.4917   -4.8292    0.0000 P   0  0  3  0  0  0           0  0  0
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4875   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    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  7  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
  5 10  1  6     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14  1  1  0     0  0
  4 15  1  1     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18 22  1  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 17  1  0     0  0
 28 17  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 23  2  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 36 29  2  0     0  0
 37 33  1  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72353819582676

><pIC50 value against TTDC00105>
6.15428198203334

$$$$

          11280715212D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    2.6917   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4250   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1625   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1250   -4.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6417   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.2792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1625   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4125   -2.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5792   -1.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1042   -3.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4292   -2.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5917   -3.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0875   -4.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5125   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  2  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  2  2  0     0  0
 11 12  1  0     0  0
 12 16  1  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15 13  1  1     0  0
 16 15  1  0     0  0
 17 15  1  0     0  0
 18  9  1  0     0  0
 19 12  2  0     0  0
 20 17  2  0     0  0
 21  3  1  0     0  0
 22  5  1  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 17  1  0     0  0
 27 26  1  0     0  0
  3  5  2  0     0  0
 14  9  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDC00105>
7.74472749489669

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    6.6417   -5.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6292   -6.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8792   -7.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2500   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -7.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6417   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -8.6417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2417   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -6.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3792   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -6.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5500   -7.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17 15  1  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 17 16  2  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00105>
7.33724216831843

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -3.7571   -9.4913    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7571  -10.3217    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0420  -10.7345    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3223  -10.3217    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3223   -9.4913    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0420   -9.0739    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0431   -8.2482    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6068   -9.0792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8921   -9.4927    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1835   -9.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4779   -8.7784    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3007  -10.2104    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1883  -10.7246    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5194  -11.1359    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2310  -10.7280    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2305   -9.9044    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5221   -9.4967    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4732   -9.0802    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9456  -11.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6613  -10.7296    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3719  -11.1448    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0869  -10.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0883   -9.9067    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3687   -9.4932    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6565   -9.9069    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8033   -9.4937    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.6059   -8.2535    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
 23 26  1  0     0  0
 10 13  2  0     0  0
  8 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00105>
7.24795155218056

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
6.23582386760967

><pIC50 value against TTDC00105>
5.30102999566398

$$$$

          11280714452D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.0167   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 20  1  0     0  0
  6  1  1  0     0  0
  7  5  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 21  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20  3  1  0     0  0
 21 24  2  0     0  0
 22  7  1  0     0  0
 23  4  1  0     0  0
 24 19  1  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 26  2  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 27  2  0     0  0
 35 31  2  0     0  0
 36 33  1  0     0  0
 10 16  1  0     0  0
 25 21  1  0     0  0
 35 34  1  0     0  0
 32 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.83120797968582

><pIC50 value against TTDC00105>
5.34103515733556

$$$$

  SciTegic02131210002D

 26 28  0  0  0  0            999 V2000
   -1.4512  -16.7057    0.0000 O   0  0
   -1.0342  -17.4229    0.0000 S   0  0
   -0.6215  -16.7032    0.0000 O   0  0
   -2.9024  -18.4655    0.0000 C   0  0
   -2.0767  -18.4655    0.0000 C   0  0
   -1.8197  -17.6808    0.0000 C   0  0
   -2.4896  -17.1937    0.0000 S   0  0
   -3.1553  -17.6808    0.0000 C   0  0
   -3.8774  -17.2794    0.0000 C   0  0
   -3.8874  -16.4557    0.0000 C   0  0
   -4.6080  -16.0542    0.0000 C   0  0
   -5.3175  -16.4784    0.0000 C   0  0
   -5.3018  -17.3082    0.0000 C   0  0
   -4.5807  -17.7059    0.0000 C   0  0
   -0.3211  -17.8358    0.0000 N   0  0
    0.3928  -17.4210    0.0000 C   0  0  2  0  0  0
    0.3273  -16.5987    0.0000 C   0  0
    0.9312  -16.0329    0.0000 C   0  0
    1.0755  -17.8817    0.0000 C   0  0
    1.7475  -16.1487    0.0000 C   0  0
    1.8646  -17.6340    0.0000 N   0  0
    2.1607  -16.8622    0.0000 C   0  0
    0.9564  -18.6988    0.0000 O   0  0
    2.4300  -18.2357    0.0000 O   0  0
   -6.0457  -16.0777    0.0000 O   0  0
   -6.0567  -15.2521    0.0000 C   0  0
 12 13  1  0
  6  7  1  0
 13 14  2  0
 14  9  1  0
  7  8  1  0
  2 15  1  0
  8  4  2  0
 16 15  1  6
  6  2  1  0
 16 17  1  0
  2  1  2  0
 17 18  1  0
  8  9  1  0
 16 19  1  0
  3  2  2  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
  4  5  1  0
 20 22  1  0
 21 22  1  0
 10 11  1  0
 19 23  2  0
 21 24  1  0
 11 12  2  0
 12 25  1  0
  5  6  2  0
 25 26  1  0
M  END

><pIC50 value against TTDC00104>
8.4089353929735

><pIC50 value against TTDC00105>
6.30715308072277

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  4  5  1  6     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12 10  2  0     0  0
 13 24  1  0     0  0
 14  6  1  0     0  0
 15  1  2  0     0  0
  6 16  1  1     0  0
 17  9  2  0     0  0
 18 11  2  0     0  0
 19 31  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22  2  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 30  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 10  1  0     0  0
 29 16  1  0     0  0
 30 20  1  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 33 12  1  0     0  0
 34 29  1  0     0  0
 35 29  1  0     0  0
 36 28  2  0     0  0
 37 36  1  0     0  0
  7 12  1  0     0  0
 33 37  2  0     0  0
 32 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.25963731050576

><pIC50 value against TTDC00105>
5.52287874528034

$$$$

          11280714452D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -0.8083    0.2000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8083   -0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5250   -1.0375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8083   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -1.8625    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0250    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6125   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2375    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2375   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.9500   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875    3.0958    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.6125   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6625   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -3.9167    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  8  1  0     0  0
  5  4  3  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  2  0     0  0
 12 11  1  0     0  0
  8 13  1  1     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 21  1  0     0  0
 30 21  2  0     0  0
 31 27  1  0     0  0
 32 27  2  0     0  0
 33 28  1  0     0  0
 34 29  2  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 30  1  0     0  0
 38 35  2  0     0  0
 39 37  2  0     0  0
 11 18  1  0     0  0
 25 24  2  0     0  0
 36 38  1  0     0  0
 39 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00105>
5.36957212497498

$$$$

          11280714562D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    1.6417   -4.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -5.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  5  2  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13 12  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 16  9  2  0     0  0
 17 11  1  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 16 14  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDC00105>
5.84466396253494

$$$$

  CDK    9/16/09,9:58

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.5262  -14.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407  -15.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552  -14.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697  -15.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552  -14.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842  -14.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842  -14.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986  -15.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131  -14.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986  -16.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275  -15.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421  -14.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275  -16.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221  -17.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525  -16.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026  -16.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421  -14.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565  -15.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6710  -14.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020  -13.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023  -12.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873  -12.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706  -12.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737  -13.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697  -16.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552  -16.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862  -11.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  1  0  0  0  0 
 13 15  1  0  0  0  0 
  6  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
 12 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 12 18  1  0  0  0  0 
  3  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8 10  2  0  0  0  0 
  7 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24  7  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 25  1  6  0  0  0 
 11 13  1  6  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  1  0  0  0 
 22 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00105>
7.81815641205523

$$$$

          11280715072D 1   1.00000     0.00000     0

 43 45  0     1  0            999 V2000
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.4875   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.9167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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  5 11  1  0     0  0
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  8  1  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11 20  1  0     0  0
  3 12  1  6     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  4  1  0     0  0
 17 35  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20 16  1  0     0  0
 21 37  1  0     0  0
 22 26  1  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 12  1  0     0  0
 31  7  1  0     0  0
 32  7  1  0     0  0
 33 34  1  0     0  0
  8 34  1  1     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 33  1  0     0  0
 38 22  1  0     0  0
 39 30  1  0     0  0
 40 30  1  0     0  0
 41 40  1  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 22 25  2  0     0  0
 43 42  1  0     0  0
 17 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
8.20342566678957

$$$$

          11280714452D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    3.7167   -4.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7167   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -5.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -7.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4292   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24  7  1  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 16 10  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
5.38827669199266

$$$$

  CDK    9/16/09,9:59

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.8081   -0.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -0.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8132    2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8091    1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658   -1.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812   -0.5683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122   -0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122    0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431   -0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2493    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9629    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5284    0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967   -1.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891   -2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222   -1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712   -1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5276   -0.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
  7 18  1  0  0  0  0 
  1  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 34  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 12  1  0  0  0  0 
 34 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  1  1  0  0  0 
 13 14  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  1  2  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  4  2  0  0  0  0 
  6  8  1  1  0  0  0 
 11 16  1  0  0  0  0 
 24 29  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 26  2  0  0  0  0 
 27 29  2  0  0  0  0 
 12 15  1  0  0  0  0 
 19 30  1  6  0  0  0 
 15 13  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 16  1  0  0  0  0 
 30 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.03621217265444

><pIC50 value against TTDC00105>
6.92081875395237

$$$$

          11280715312D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    0.0167   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0167   -1.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6667   -3.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4875   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0250   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  7  3  1  1     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
  5 10  1  6     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  6  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22  8  1  0     0  0
 23 25  2  0     0  0
 24 20  2  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
  7 10  1  0     0  0
 23 24  1  0     0  0
  8 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
8

$$$$

          05270816392D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
   -3.2222  -25.6672    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0472  -25.6627    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4614  -26.3709    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0551  -27.0883    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2301  -27.0928    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8113  -26.3801    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9331  -24.4297    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2187  -24.8422    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.9331  -23.6046    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6476  -24.8422    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3621  -24.4297    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5041  -24.4297    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7896  -24.8422    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0752  -24.4297    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3666  -24.0080    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6579  -25.1415    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4920  -23.7177    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7896  -25.6672    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5079  -26.9002    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7929  -27.3135    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0760  -26.8966    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0792  -26.0737    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7915  -28.1371    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0908  -28.5726    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1217  -29.3965    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4217  -29.8319    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3067  -29.4427    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3310  -28.6138    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3696  -28.1821    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5041  -26.0797    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0081  -29.8773    0.0000 C   0  0  0  0  0  0           0  0  0
 14 16  2  0     0  0
  1  6  1  0     0  0
 14 17  2  0     0  0
  7  9  2  0     0  0
 13 18  1  0     0  0
 18 30  2  0     0  0
  2  3  1  0     0  0
 30 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.2839966563652

><pIC50 value against TTDC00105>
6.86327943284359

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
   -3.0625    1.8731    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375    1.8750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6516    2.5885    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5255    0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8135    1.0500    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8135    1.8750    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5255    2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0996    0.6365    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0979   -0.1878    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6184    1.0487    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8136   -0.5980    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8138   -1.4187    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1010   -1.8332    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6138   -1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6158   -0.5939    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1005   -2.6534    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8173   -3.0641    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8190   -3.8883    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1047   -4.3028    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6128   -3.8871    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6110   -3.0643    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0961    2.2864    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6171    1.8718    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0937    3.1114    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3328    2.2822    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3280   -4.2984    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
 10 16  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  1  3  1  0     0  0
 18 19  1  0     0  0
  6  9  1  1     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
  2  1  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
  7 23  1  6     0  0
  3  2  1  0     0  0
 24 26  1  0     0  0
  2  4  1  0     0  0
 21 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00105>
6.44490555142168

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    3.8417    0.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750    3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17  4  1  0     0  0
 18  3  1  0     0  0
 19 23  1  0     0  0
 20 18  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 15  9  1  0     0  0
 27 30  2  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.09691001300806

><pIC50 value against TTDC00105>
5.92081875395237

$$$$

  CDK    9/16/09,9:54

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.3628    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    0.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9328   -1.6511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9089    1.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7932    2.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 13  1  6  0  0  0 
  5 26  1  0  0  0  0 
  2  7  1  0  0  0  0 
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 13 14  1  0  0  0  0 
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 14 17  1  0  0  0  0 
 26 29  2  0  0  0  0 
  3  4  1  0  0  0  0 
 27 30  2  0  0  0  0 
 16 15  1  0  0  0  0 
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 15 24  1  0  0  0  0 
 31 32  2  0  0  0  0 
 24 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
  2  8  1  1  0  0  0 
 33 34  2  0  0  0  0 
 34 27  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  2  0  0  0  0 
  7  9  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
 32 35  1  0  0  0  0 
  7 10  1  0  0  0  0 
 38 41  1  0  0  0  0 
 19 20  1  0  0  0  0 
 24 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  2  0  0  0  0 
 20 21  2  0  0  0  0 
 43 44  1  0  0  0  0 
 21 16  1  0  0  0  0 
 44 45  2  0  0  0  0 
 10 11  1  0  0  0  0 
 45 46  1  0  0  0  0 
 12 22  1  0  0  0  0 
 46 47  2  0  0  0  0 
 47 42  1  0  0  0  0 
  3  6  2  0  0  0  0 
  8 48  1  0  0  0  0 
 12 23  2  0  0  0  0 
 48 49  1  0  0  0  0 
 11 12  1  0  0  0  0 
 48 50  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.60730304674033

><pIC50 value against TTDC00105>
7.27572413039921

$$$$

          11280714452D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    4.0167   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.5917   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.4375   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.1542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.6167    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 13  1  0     0  0
  5  4  3  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  1  1  0     0  0
  9  7  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13 22  2  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19  6  1  0     0  0
 20 25  1  0     0  0
 21 15  2  0     0  0
 22 16  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 20  1  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 28  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
 21 13  1  0     0  0
 20 26  2  0     0  0
 33 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00105>
5.36051351073141

$$$$

          11280715032D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    5.7667    1.0333    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5875   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0667    0.0875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6292   -0.2000    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4500   -0.2167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9708    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.2542    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667    1.6333    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.6292   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.0875   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    1.2083    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9708   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8 20  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  1  1  0     0  0
  4 14  1  1     0  0
  5 15  1  6     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 23  1  0     0  0
 19  7  1  0     0  0
 20 33  1  0     0  0
 21  9  2  0     0  0
 22  9  1  0     0  0
 23 29  2  0     0  0
 24 15  1  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 27 26  1  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
 30 24  1  0     0  0
 31 24  2  0     0  0
 32 19  1  0     0  0
 33 37  1  0     0  0
  6 34  1  6     0  0
 35 14  1  0     0  0
 36 18  1  0     0  0
 37 27  1  0     0  0
 38 35  1  0     0  0
 39 35  1  0     0  0
 40 34  1  0     0  0
 41 40  1  0     0  0
 25 27  2  0     0  0
 28 23  1  0     0  0
 36 41  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDC00105>
8.16115090926274

$$$$

          11280714522D 1   1.00000     0.00000     0

 31 31  0     1  0            999 V2000
    4.5875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7292   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -2.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1542   -3.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0125   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4417   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0125   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5792   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7250   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8500   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7292   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  6  9  1  6     0  0
 10  1  2  0     0  0
 11  3  2  0     0  0
  4 12  1  1     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 18  1  0     0  0
 16 15  2  0     0  0
 17  8  1  0     0  0
  5 18  1  6     0  0
 19 14  1  0     0  0
  5 20  1  1     0  0
 21 12  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 30 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.20760831050175

><pIC50 value against TTDC00105>
7.02227639471115

$$$$

          11280715252D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.3667   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667   -1.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0708   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -1.2792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2292   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -4.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2292    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7875   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8 14  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11 18  1  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15  6  2  0     0  0
 16 13  1  0     0  0
 17  6  1  0     0  0
 18 26  2  0     0  0
 19 25  1  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 16  1  0     0  0
 23 27  1  0     0  0
 24  5  2  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28 20  1  0     0  0
 29 23  1  0     0  0
 30 17  1  0     0  0
 31  7  2  0     0  0
 32 33  2  0     0  0
 33 31  1  0     0  0
  3  5  1  0     0  0
 32 24  1  0     0  0
 19 11  2  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
10.2218487496164

><pIC50 value against TTDC00105>
8

$$$$

          11280715172D 1   1.00000     0.00000     0

 40 42  0     0  0            999 V2000
    0.4792   -2.2667    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1208   -2.2667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4208   -2.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1208   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0792   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4458   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2833   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4458   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2833   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5333    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  3  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 10  1  0     0  0
 18 17  1  0     0  0
 19 22  1  0     0  0
 20 27  2  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 32  1  0     0  0
 24 12  1  0     0  0
 25 18  1  0     0  0
 26 18  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 19  1  0     0  0
 30 20  1  0     0  0
 31 33  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 36 31  2  0     0  0
 37 31  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
 40 38  1  0     0  0
 19 21  2  0     0  0
 20 28  1  0     0  0
 40 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
9.04575749056067

$$$$

          11280715132D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    3.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 19  2  0     0  0
 15 28  1  0     0  0
 16 26  1  0     0  0
 17 14  1  0     0  0
 18 21  2  0     0  0
 19 22  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 16  2  0     0  0
 23  9  1  0     0  0
 24 25  1  0     0  0
  6 25  1  1     0  0
 26 24  1  0     0  0
 27 12  1  0     0  0
 28 33  1  0     0  0
 29 15  1  0     0  0
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 31 23  1  0     0  0
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 37 35  1  0     0  0
 18 14  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.301029995664

><pIC50 value against TTDC00105>
7.65364702554936

$$$$

          11280715142D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1625   -7.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
  3 12  1  1     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 29  1  0     0  0
 19 20  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25  5  1  0     0  0
 26 12  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 26  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 21 19  2  0     0  0
 33 34  1  0     0  0
 28 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.02227639471115

><pIC50 value against TTDC00105>
7

$$$$

          11280715202D 1   1.00000     0.00000     0

 47 50  0     1  0            999 V2000
    1.7042   -2.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2667   -2.8917    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
    1.4625   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4417    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
   -0.2958   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7 11  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10 30  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 17 10  2  0     0  0
 18  7  2  0     0  0
  8 19  1  1     0  0
 11 20  1  6     0  0
 21  1  1  0     0  0
 22 10  1  0     0  0
 23 12  1  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28  5  2  0     0  0
 29  4  2  0     0  0
 30 40  1  0     0  0
 31 27  1  0     0  0
 32 34  1  0     0  0
 33 20  1  0     0  0
 34 26  2  0     0  0
 35 32  2  0     0  0
 36 23  1  0     0  0
 37 23  2  0     0  0
 38 31  1  0     0  0
 39 21  1  0     0  0
 40 39  1  0     0  0
 41 33  1  0     0  0
 42 33  1  0     0  0
 43 28  1  0     0  0
 44 29  1  0     0  0
 45 36  2  0     0  0
 46 37  1  0     0  0
 47 46  2  0     0  0
  5  4  1  0     0  0
 43 44  2  0     0  0
 27 35  1  0     0  0
 45 47  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.67778070526608

><pIC50 value against TTDC00105>
8.60205999132796

$$$$

          11280715312D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    2.4250   -1.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4250   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9417   -2.5500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -3.1250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2417   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6250   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  3  7  1  6     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 10 15  1  1     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 16 17  2  0     0  0
 10  7  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.24412514432751

$$$$

          05270816392D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -2.2417   -0.7436    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4167   -0.7417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8308   -0.0281    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7046   -1.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0074   -1.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0074   -0.7417    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7046   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7212   -1.9802    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7229   -2.8045    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4392   -1.5680    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0073   -3.2147    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0070   -4.0353    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7199   -4.4499    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4347   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4366   -3.2106    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7204   -5.2701    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0036   -5.6807    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0018   -6.5050    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7161   -6.9195    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4336   -6.5038    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4319   -5.6809    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7247   -0.3302    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4380   -0.7448    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7271    0.4948    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1536   -0.3344    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1489   -6.9150    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1503   -7.7400    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8626   -6.5012    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 10 16  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  1  3  1  0     0  0
 18 19  1  0     0  0
  6  9  1  1     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
  2  1  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
  7 23  1  6     0  0
  3  2  1  0     0  0
 24 26  1  0     0  0
  2  4  1  0     0  0
 21 27  1  0     0  0
  2  8  1  0     0  0
 27 28  1  0     0  0
  4  5  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00105>
5.30111686324741

$$$$

          11280715342D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    5.8042   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5500   -1.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4250   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.3125   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4500   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3625   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5792   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  6  1  0     0  0
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  5  7  1  0     0  0
  6  8  1  0     0  0
  7  1  2  0     0  0
  8 11  1  6     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
  9 20  1  6     0  0
 12 21  1  1     0  0
 22 15  2  0     0  0
 23 20  1  0     0  0
 24 15  1  0     0  0
 25 24  1  0     0  0
 26 10  2  0     0  0
 27 13  1  0     0  0
 28 21  1  0     0  0
 29 14  2  0     0  0
 30 17  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
 33 27  2  0     0  0
 34 26  1  0     0  0
 35 33  1  0     0  0
 36 34  2  0     0  0
  5 14  1  0     0  0
 29 36  1  0     0  0
 17 23  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00105>
6.23657200643706

$$$$

          11280715132D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    9.3375   -2.4792    0.0000 S   0  0  3  0  0  0           0  0  0
   10.1625   -2.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8125   -2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5667   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.0417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3917   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.4292    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  5  1  0     0  0
  5  6  1  0     0  0
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  7  1  2  0     0  0
  8  1  2  0     0  0
  9 12  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13  3  2  0     0  0
  5 14  1  6     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17 31  1  0     0  0
 18 35  1  0     0  0
 19  9  1  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22 10  1  0     0  0
 23 36  1  0     0  0
 24 27  1  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 14  1  0     0  0
 31 21  1  0     0  0
 32 20  1  0     0  0
 33 34  1  0     0  0
 11 34  1  1     0  0
 35 22  1  0     0  0
 36 33  1  0     0  0
 37 24  1  0     0  0
 38 30  1  0     0  0
 39 30  1  0     0  0
 40 39  1  0     0  0
 41 38  1  0     0  0
 42 40  1  0     0  0
 32 17  1  0     0  0
 41 42  1  0     0  0
 26 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
8.56066730616974

$$$$

          11280715312D 1   1.00000     0.00000     0

 21 22  0     1  0            999 V2000
    2.4250   -1.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4250   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9417   -2.5500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -3.1250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2417   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0250   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  3  7  1  6     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 10 15  1  1     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 16 17  2  0     0  0
 10  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00105>
7.63827216398241

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
    0.1557   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -4.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -4.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -0.8766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.3609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8702    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    1.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    2.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -0.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    3.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    4.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 16  1  0  0  0  0
 23 16  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 26 23  1  0  0  0  0
 25 24  2  0  0  0  0
 29 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8.50863830616573

$$$$

          11280714482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.46852108295774

><pIC50 value against TTDC00105>
7.31875876262441

$$$$

          11280715332D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    5.3250   -3.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6125   -3.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0792   -4.5375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2542   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -5.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -5.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7292   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.4667   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
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  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 21  1  0     0  0
 18 16  1  0     0  0
 19 27  2  0     0  0
 20 14  1  0     0  0
 21 15  2  0     0  0
 22 11  1  0     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25 18  1  0     0  0
 26 18  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 22  1  0     0  0
 17 20  2  0     0  0
  6  7  1  0     0  0
 19 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
9

$$$$

  Mrv0541 04051115152D          

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 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
  9 21  1  6  0  0  0
 10 22  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8

$$$$

          11280715202D 1   1.00000     0.00000     0

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 43 46  1  0     0  0
 45 39  1  0     0  0
 44 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.45593195564972

><pIC50 value against TTDC00105>
7.32790214206428

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.5167   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -5.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2667   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.1167   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -6.5792    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.0958    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
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  9  2  1  0     0  0
 10  3  2  0     0  0
 11 18  2  0     0  0
 12  9  1  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17 22  2  0     0  0
 18 23  1  0     0  0
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 20 19  1  0     0  0
 21  5  1  0     0  0
 22 20  1  0     0  0
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 24 15  1  0     0  0
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  3  5  1  0     0  0
 21 28  2  0     0  0
 17 11  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

          11280715202D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
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 22 15  2  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 30  1  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 23  2  0     0  0
 33 22  1  0     0  0
 34 21  2  0     0  0
 35 24  1  0     0  0
 36 35  2  0     0  0
 37 33  2  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.63827216398241

><pIC50 value against TTDC00105>
6.27572413039921

$$$$

          11280714562D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    2.3375   -4.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9292   -1.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9375   -4.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -3.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -4.1042    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.7750   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12 20  2  0     0  0
 13 12  1  0     0  0
 14  9  1  0     0  0
 15  2  1  0     0  0
 16  5  2  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19 17  2  0     0  0
 20 18  1  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23  5  1  0     0  0
 24 25  2  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 24  1  0     0  0
 28 15  1  0     0  0
 29 28  1  0     0  0
 30 28  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
 19 12  1  0     0  0
 26 24  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
8.15490195998574

$$$$

  SciTegic10021217542D

 22 23  0  0  0  0            999 V2000
   -1.9951    2.6146    0.0000 C   0  0  1  0  0  0
   -2.4076    3.3291    0.0000 C   0  0
   -3.6451    4.0435    0.0000 C   0  0
   -4.4701    1.1857    0.0000 C   0  0
   -4.8826    1.9001    0.0000 C   0  0
   -4.4701    2.6146    0.0000 C   0  0
   -3.6451    2.6146    0.0000 C   0  0
    0.4799    4.0435    0.0000 C   0  0
    1.4719    4.9368    0.0000 C   0  0
    0.7575    5.3493    0.0000 N   0  0
    0.1444    4.7972    0.0000 N   0  0
    1.3004    4.1298    0.0000 S   0  0
    2.2256    5.2723    0.0000 S   0  0
    0.0674    3.3291    0.0000 N   0  0
   -0.7576    3.3291    0.0000 C   0  0
   -1.1701    4.0435    0.0000 O   0  0
   -1.1701    2.6146    0.0000 N   0  0
   -1.9951    4.0435    0.0000 O   0  0
   -3.2326    3.3291    0.0000 N   0  0
   -2.4076    1.9001    0.0000 C   0  0
   -3.2326    1.9001    0.0000 C   0  0
   -3.6451    1.1857    0.0000 C   0  0
  1  2  1  0
  1 17  1  1
  1 20  1  0
  2 18  2  0
  2 19  1  0
  3 19  1  0
  4  5  2  0
 22  4  1  0
  5  6  1  0
  7  6  2  0
  7 21  1  0
  8 11  2  0
  8 12  1  0
  8 14  1  0
  9 10  1  0
  9 12  1  0
  9 13  2  0
 10 11  1  0
 15 14  1  0
 15 16  2  0
 15 17  1  0
 20 21  1  0
 21 22  2  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDC00105>
6.14874165128093

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    4.0042   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -6.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1542   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -6.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2917   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0125   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10 16  1  0     0  0
  3 11  1  6     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  4  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19 28  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 11  1  0     0  0
 26 27  1  0     0  0
  7 27  1  1     0  0
 28 26  1  0     0  0
 29 20  1  0     0  0
 30 25  1  0     0  0
 31 25  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 20 21  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.41793663708829

><pIC50 value against TTDC00105>
6.49349496759513

$$$$

          11280715032D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
   -0.9250   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4458    0.0083    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1167   -0.2792    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9708   -0.3000    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4833   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4500    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0000   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -0.2750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9583   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    1.1250    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4833   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13 25  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 19  2  0     0  0
 17 10  1  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
  5 23  1  1     0  0
 24  9  1  0     0  0
 25 30  1  0     0  0
 26 15  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 29  1  0     0  0
 18 16  1  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.63827216398241

><pIC50 value against TTDC00105>
6.24412514432751

$$$$

          11280715172D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    2.5875   -1.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5500   -1.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9750   -2.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9667   -2.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5500   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3000   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.9375    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5375   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667    1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  1     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  4  1  0     0  0
 16 17  1  0     0  0
 17 14  2  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 12  1  0     0  0
 23 16  1  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 25  1  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 16 18  2  0     0  0
  4  6  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.81247927916354

><pIC50 value against TTDC00105>
8.18708664335714

$$$$

  SciTegic11161115462D

 31 33  0  0  0  0            999 V2000
   17.2696  -11.7378    0.0000 C   0  0
   16.5534  -12.1492    0.0000 C   0  0
   16.5517  -12.9706    0.0000 C   0  0
   17.2644  -13.3868    0.0000 O   0  0
   17.9806  -12.9754    0.0000 C   0  0
   17.9840  -12.1478    0.0000 C   0  0
   17.9840  -11.3251    0.0000 S   0  0
   18.3963  -10.6106    0.0000 O   0  0
   17.5713  -10.6108    0.0000 O   0  0
   18.6986  -11.7375    0.0000 C   0  0
   18.6974  -12.5648    0.0000 C   0  0
   19.4122  -12.9777    0.0000 C   0  0
   20.1287  -12.5644    0.0000 C   0  0
   20.1258  -11.7338    0.0000 C   0  0
   19.4104  -11.3247    0.0000 C   0  0
   20.8438  -12.9757    0.0000 O   0  0
   16.5551  -11.3255    0.0000 C   0  0
   16.5549  -10.5005    0.0000 O   0  0
   15.8407  -11.7381    0.0000 N   0  0
   15.1261  -11.3258    0.0000 O   0  0
   21.5576  -12.5621    0.0000 C   0  0
   22.2694  -12.9739    0.0000 C   0  0
   22.9827  -12.5610    0.0000 C   0  0
   22.9819  -11.7351    0.0000 C   0  0
   22.2617  -11.3239    0.0000 C   0  0
   21.5513  -11.7392    0.0000 C   0  0
   23.6951  -11.3205    0.0000 S   0  0
   24.4108  -11.7310    0.0000 C   0  0
   25.1241  -11.3164    0.0000 F   0  0
   24.4132  -12.5560    0.0000 F   0  0
   25.1208  -12.1417    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 28 30  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
7.69897000433602

$$$$

          11280715092D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    2.0167   -1.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4375   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -1.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3917   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9125   -1.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5917   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 15  2  0     0  0
  9  8  1  0     0  0
 10 25  1  0     0  0
 11  4  2  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19  4  1  0     0  0
 20 21  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 20  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 23  1  0     0  0
  8 16  1  0     0  0
 24 10  1  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00105>
5.31515463835559

$$$$

  SciTegic02131210002D

 27 29  0  0  0  0            999 V2000
    4.2625    3.3917    0.0000 O   0  0
    4.6792    2.6750    0.0000 S   0  0
    5.0915    3.3942    0.0000 O   0  0
    1.1236   -0.2208    0.0000 C   0  0
    1.1224   -1.0482    0.0000 C   0  0
    1.8372   -1.4610    0.0000 C   0  0
    2.5537   -1.0477    0.0000 C   0  0
    2.5508   -0.2172    0.0000 C   0  0
    1.8354    0.1920    0.0000 C   0  0
    1.8330    1.0170    0.0000 O   0  0
    2.5462    1.4316    0.0000 C   0  0
    3.2598    1.0188    0.0000 C   0  0
    3.9725    1.4328    0.0000 C   0  0
    3.9705    2.2587    0.0000 C   0  0
    3.2498    2.6688    0.0000 C   0  0
    2.5400    2.2525    0.0000 C   0  0
    5.3994    2.2648    0.0000 N   0  0
    6.1114    2.6815    0.0000 C   0  0  2  0  0  0
    6.0468    3.4993    0.0000 C   0  0
    6.6484    4.0667    0.0000 C   0  0
    6.7986    2.2198    0.0000 C   0  0
    7.4643    3.9535    0.0000 C   0  0
    7.5862    2.4698    0.0000 N   0  0
    7.8796    3.2420    0.0000 C   0  0
    6.6817    1.4031    0.0000 O   0  0
    8.1531    1.8705    0.0000 O   0  0
    1.8370   -2.2860    0.0000 Cl  0  0
 13 14  2  0
  7  8  1  0
 14 15  1  0
  4  5  2  0
 15 16  2  0
 16 11  1  0
 14  2  1  0
  8  9  2  0
  2 17  1  0
  9  4  1  0
 18 17  1  6
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
 23 26  1  0
  2  1  2  0
  6 27  1  0
M  END

><pIC50 value against TTDC00104>
9.24412514432751

><pIC50 value against TTDC00105>
7.06550154875643

$$$$

          11280714542D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -0.3333   -1.2750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4208   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -0.2792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6375   -0.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3792   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2375   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917   -0.4500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0083    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -2.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 11  3  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11 23  1  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14 21  1  0     0  0
 15 14  1  0     0  0
 16  7  1  0     0  0
 17 13  2  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 32  2  0     0  0
 22 31  1  0     0  0
 23 29  1  0     0  0
 24  4  1  0     0  0
 25 18  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  9  1  0     0  0
 29 20  2  0     0  0
 30 19  1  0     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
  5  4  1  0     0  0
 14 22  2  0     0  0
 23 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.23657200643706

><pIC50 value against TTDC00105>
5.04095860767891

$$$$

          11280715342D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    0.2542   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -7.2500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2625  -10.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -10.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7750  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -11.4542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3000  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2708   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833  -11.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7750   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -6.9542    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2583   -6.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2542   -6.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2917  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8583  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -7.2542    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 11  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8 13  1  0     0  0
  9  5  2  0     0  0
  6 10  1  6     0  0
 11 27  1  1     0  0
 12  1  2  0     0  0
 13 11  1  0     0  0
 14  4  2  0     0  0
 15  7  2  0     0  0
 16  5  1  0     0  0
 17  8  2  0     0  0
 18  2  1  0     0  0
 19  2  1  0     0  0
 20  2  1  0     0  0
 21  7  1  0     0  0
 22  8  1  0     0  0
 23 24  2  0     0  0
 24 12  1  0     0  0
 25 22  1  0     0  0
 26 31  1  0     0  0
 27 26  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 24  1  0     0  0
 32 16  2  0     0  0
 33 16  1  0     0  0
 34 21  1  0     0  0
 35 33  2  0     0  0
 36 32  1  0     0  0
 37 35  1  0     0  0
 23  9  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.06550154875643

><pIC50 value against TTDC00105>
7.39794000867204

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.9167   -3.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2042   -4.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6750   -4.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8500   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -5.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6292   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -5.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4750   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -5.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3042   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -6.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -5.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0250   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3917   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  3  6  1  6     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  8 11  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 14  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 13  1  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 17  1  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 18 19  2  0     0  0
  8  6  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00105>
7.69897000433602

$$$$

  SciTegic08041117222D

 35 38  0  0  0  0            999 V2000
    8.7583    1.5583    0.0000 C   0  0
    8.7583    0.7333    0.0000 C   0  0
    9.4704    0.3250    0.0000 O   0  0
   10.1824    0.7333    0.0000 C   0  0
   10.1824    1.5583    0.0000 C   0  0
    9.4704    1.9750    0.0000 C   0  0
    8.7309    2.3610    0.0000 C   0  0
    8.0351    1.9178    0.0000 N   0  0
    8.6950    3.1852    0.0000 O   0  0
    7.3033    2.2988    0.0000 O   0  0
   10.1792    2.3917    0.0000 S   0  0
   10.8968    1.9848    0.0000 C   0  0
   10.5875    3.1083    0.0000 O   0  0
    9.5917    2.9792    0.0000 O   0  0
   10.8995    1.1614    0.0000 C   0  0
   11.6163    0.7546    0.0000 C   0  0
   12.3285    1.1727    0.0000 C   0  0
   12.3194    2.0020    0.0000 C   0  0
   11.6020    2.4050    0.0000 C   0  0
   13.0468    0.7668    0.0000 N   0  0
   13.0513   -0.0593    0.0000 C   0  0
   13.7654   -0.4652    0.0000 C   0  0
   14.4786   -0.0496    0.0000 N   0  0
   14.4730    0.7763    0.0000 C   0  0
   13.7543    1.1867    0.0000 C   0  0
   15.1952   -0.4583    0.0000 C   0  0
   15.1997   -1.2833    0.0000 C   0  0
   15.9075   -0.0420    0.0000 O   0  0
   14.4888   -1.6960    0.0000 C   0  0
   14.4929   -2.5202    0.0000 C   0  0
   15.2101   -2.9297    0.0000 C   0  0
   15.9247   -2.5089    0.0000 C   0  0
   15.9171   -1.6860    0.0000 C   0  0
   15.2157   -3.7547    0.0000 O   0  0
   14.5040   -4.1719    0.0000 C   0  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
 20 21  1  0
  8 10  1  0
  3  4  1  0
  6 11  1  0
  4  5  1  0
 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  5  6  1  0
 23 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  2  0
  6  7  1  0
 29 30  1  0
 12 15  2  0
 30 31  2  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 33 27  1  0
  7  8  1  0
 31 34  1  0
 16 17  2  0
 34 35  1  0
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00105>
7.04575749056067

$$$$

          11280714442D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.3792    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10 20  1  0     0  0
 11 10  1  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
  6 15  1  1     0  0
 16  4  1  0     0  0
 17 27  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 28  2  0     0  0
 21  5  1  0     0  0
 22 25  1  0     0  0
 23 24  1  0     0  0
 24 15  1  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 16  1  0     0  0
 35 33  1  0     0  0
 36 35  1  0     0  0
 37 36  1  0     0  0
 17 10  2  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00105>
7.95860731484177

$$$$

  SciTegic11161115462D

 33 36  0  0  0  0            999 V2000
    6.8576   -3.1255    0.0000 C   0  0
    6.1414   -3.5370    0.0000 C   0  0
    6.1397   -4.3584    0.0000 C   0  0
    6.8524   -4.7747    0.0000 N   0  0
    7.5687   -4.3632    0.0000 C   0  0
    7.5721   -3.5356    0.0000 C   0  0
    7.5721   -2.7128    0.0000 S   0  0
    7.9844   -1.9983    0.0000 O   0  0
    7.1594   -1.9985    0.0000 O   0  0
    8.2867   -3.1252    0.0000 C   0  0
    8.2855   -3.9526    0.0000 C   0  0
    9.0004   -4.3655    0.0000 C   0  0
    9.7170   -3.9522    0.0000 C   0  0
    9.7141   -3.1215    0.0000 C   0  0
    8.9986   -2.7124    0.0000 C   0  0
   10.4321   -4.3635    0.0000 O   0  0
    6.1431   -2.7132    0.0000 C   0  0
    6.1429   -1.8881    0.0000 O   0  0
    5.4286   -3.1258    0.0000 N   0  0
    4.7140   -2.7135    0.0000 O   0  0
   11.1460   -3.9499    0.0000 C   0  0
   11.8578   -4.3617    0.0000 C   0  0
   11.8501   -2.7116    0.0000 C   0  0
   11.1397   -3.1269    0.0000 C   0  0
    6.8495   -5.5997    0.0000 C   0  0
    7.5624   -6.0108    0.0000 C   0  0
   12.5704   -3.1228    0.0000 C   0  0
   12.5741   -3.9449    0.0000 C   0  0
   13.3569   -4.1954    0.0000 O   0  0
   13.8373   -3.5282    0.0000 C   0  0
   13.3509   -2.8654    0.0000 O   0  0
    7.5629   -6.8358    0.0000 O   0  0
    8.2776   -7.2480    0.0000 C   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 28  1  0
 11 12  1  0
 27 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
  8  7  2  0
 25 26  1  0
 27 28  2  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 13 16  1  0
 26 32  1  0
 10  7  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
9.60205999132796

><pIC50 value against TTDC00105>
7.69897000433602

$$$$

          11280715092D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    4.7792    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2000    0.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.4583    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6625   -1.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1542    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1750   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -0.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1375   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8750    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667    2.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -2.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0417    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13 20  1  0     0  0
 14 21  1  0     0  0
 15 22  1  0     0  0
 16 15  1  0     0  0
 17  6  2  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 16  1  0     0  0
 25 16  2  0     0  0
 26  6  1  0     0  0
 27 28  2  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31 10  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 31  1  0     0  0
 23 15  2  0     0  0
 13  5  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
7.37882371822496

$$$$

  Mrv0541 04051115152D          

 23 24  0  0  0  0            999 V2000
    0.4543   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -3.4841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -0.1841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    0.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    1.0534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9746    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -0.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    3.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    3.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    3.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  8  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 18 19  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
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDC00105>
5.85387196432176

$$$$

  SciTegic11161115462D

 26 28  0  0  0  0            999 V2000
   -2.8304    1.8247    0.0000 C   0  0
   -3.5466    1.4133    0.0000 C   0  0
   -3.5483    0.5919    0.0000 C   0  0
   -2.8356    0.1757    0.0000 O   0  0
   -2.1194    0.5871    0.0000 C   0  0
   -2.1160    1.4147    0.0000 C   0  0
   -2.1160    2.2374    0.0000 S   0  0
   -1.7037    2.9519    0.0000 O   0  0
   -2.5287    2.9517    0.0000 O   0  0
   -1.4014    1.8250    0.0000 C   0  0
   -1.4026    0.9977    0.0000 C   0  0
   -0.6878    0.5848    0.0000 C   0  0
    0.0287    0.9981    0.0000 C   0  0
    0.0258    1.8287    0.0000 C   0  0
   -0.6896    2.2378    0.0000 C   0  0
    0.7438    0.5868    0.0000 O   0  0
   -3.5449    2.2370    0.0000 C   0  0
   -3.5451    3.0620    0.0000 O   0  0
   -4.2593    1.8244    0.0000 N   0  0
   -4.9739    2.2367    0.0000 O   0  0
    1.4576    1.0004    0.0000 C   0  0
    2.1694    0.5886    0.0000 C   0  0
    2.8827    1.0015    0.0000 C   0  0
    2.8819    1.8274    0.0000 C   0  0
    2.1617    2.2386    0.0000 C   0  0
    1.4513    1.8233    0.0000 C   0  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
8.15490195998574

$$$$

          11280715422D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -1.5250    0.0500    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.4458    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2125   -1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9000    0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0833    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    0.8250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8458    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125    1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8458   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7000    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5875   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16 19  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 22  2  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 28  1  0     0  0
 10  7  1  0     0  0
  8  5  1  0     0  0
 19 21  2  0     0  0
 29 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
7.03621217265444

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    1.4167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -3.1417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0125   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.7292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7250   -2.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4167   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.8083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7042    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4375   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.9042    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
  8 14  1  1     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 22  2  0     0  0
 18 19  1  0     0  0
 19 14  1  0     0  0
 20 17  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 13  1  0     0  0
 26  9  1  0     0  0
 27 15  2  0     0  0
 28 15  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
 21 17  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.11350927482752

><pIC50 value against TTDC00105>
6.72124639904717

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9750   -5.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
  6 13  1  1     0  0
 14  4  1  0     0  0
 15 16  1  0     0  0
 16 22  1  0     0  0
 17  5  1  0     0  0
 18 19  1  0     0  0
 19 13  1  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29  9  1  0     0  0
 30 14  1  0     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
 33 29  1  0     0  0
 34 33  1  0     0  0
 35 34  1  0     0  0
 36 32  2  0     0  0
 37 31  1  0     0  0
 38 36  1  0     0  0
 16 21  2  0     0  0
 38 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.67778070526608

><pIC50 value against TTDC00105>
7.13076828026902

$$$$

          11280715182D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
   -0.0083   -2.7292    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.6083   -2.7250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9083   -3.2375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6083   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5917   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0333   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7708   -4.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4958   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0083   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -3.9042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7708   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -2.2917    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7958   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2958   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15 17  2  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 23  1  0     0  0
 20 10  1  0     0  0
 21 24  1  0     0  0
 22  8  1  0     0  0
 23 11  1  0     0  0
 24 19  1  0     0  0
 25 18  2  0     0  0
 26 18  1  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 28  2  0     0  0
 32 25  1  0     0  0
 33 26  2  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 15 16  1  0     0  0
 36 32  2  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00105>
8.3767507096021

$$$$

          11280715092D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    6.0542   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4750   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375   -4.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9375   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9500   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4625   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -0.4625    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.9625   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5167   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
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 11 20  1  0     0  0
 12 19  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27 29  1  0     0  0
 28 27  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 31 34  1  0     0  0
 32 28  1  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 22 14  1  0     0  0
 12  4  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
7.39147396642281

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
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    0.3708   -2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.87614835903291

><pIC50 value against TTDC00105>
7.61261017366127

$$$$

          11280715192D 1   1.00000     0.00000     0

 47 50  0     1  0            999 V2000
    1.7042   -2.9625    0.0000 N   0  0  3  0  0  0           0  0  0
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    1.2125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2667   -2.8917    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
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   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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 11  9  1  0     0  0
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 17 10  2  0     0  0
 18  7  2  0     0  0
  8 19  1  1     0  0
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 21  1  1  0     0  0
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 27  4  2  0     0  0
 28  5  2  0     0  0
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  5  4  1  0     0  0
 43 44  2  0     0  0
 32 26  2  0     0  0
 45 47  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00105>
8.63827216398241

$$$$

  Mrv0541 04051115152D          

 28 30  0  0  0  0            999 V2000
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   -2.3120   -3.8550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

><pIC50 value against TTDC00104>
9.65757731917779

><pIC50 value against TTDC00105>
8.14874165128093

$$$$

          05140812122D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    6.5326    2.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2478    3.0324    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9629    2.6333    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2478    3.8260    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8175    3.0324    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6704    2.2204    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3721    3.3504    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5533    1.9162    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3814    1.8075    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2550    1.5067    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0832    2.9355    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.0844    0.5715    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8000    0.9774    0.0000 C   0  0  3  0  0  0           0  0  0
   10.8039    1.8006    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0925    2.2179    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5089    0.5639    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5024   -0.2629    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.9353    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
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   13.6516    0.9692    0.0000 C   0  0  0  0  0  0           0  0  0
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   15.0670   -1.5218    0.0000 C   0  0  0  0  0  0           0  0  0
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   14.3557   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7842   -0.2799    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4987   -0.6937    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2144   -0.2819    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9290   -0.6957    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6446   -0.2838    0.0000 C   0  0  0  0  0  0           0  0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
  1  5  1  0     0  0
 18 19  1  0     0  0
  6 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  6 11  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 12  1  0     0  0
 21 23  1  0     0  0
  3  6  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
  3  7  1  0     0  0
 25 26  1  0     0  0
  2  4  2  0     0  0
 26 27  2  0     0  0
  3  8  1  0     0  0
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 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.06905096883248

><pIC50 value against TTDC00105>
8.52287874528034

$$$$

          11280715132D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    9.3375   -2.4792    0.0000 S   0  0  3  0  0  0           0  0  0
   10.1625   -2.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8125   -2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5667   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
   11.4000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3917   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.4292    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  5  1  0     0  0
  5  6  1  0     0  0
  6 18  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 12  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13  3  2  0     0  0
  5 14  1  6     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17 33  1  0     0  0
 18 36  1  0     0  0
 19  9  1  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22 27  2  0     0  0
 23 10  1  0     0  0
 24 37  1  0     0  0
 25 22  1  0     0  0
 26 29  2  0     0  0
 27 30  1  0     0  0
 28 19  1  0     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 14  1  0     0  0
 32 20  1  0     0  0
 33 21  1  0     0  0
 34 35  1  0     0  0
 11 35  1  1     0  0
 36 23  1  0     0  0
 37 34  1  0     0  0
 38 31  1  0     0  0
 39 31  1  0     0  0
 40 39  1  0     0  0
 41 38  1  0     0  0
 42 40  1  0     0  0
 32 17  1  0     0  0
 41 42  1  0     0  0
 26 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
8.7619538968712

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
  5 12  1  1     0  0
  6 13  1  1     0  0
 14 22  1  0     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 13  1  0     0  0
 21 26  1  0     0  0
 22 27  2  0     0  0
  8 23  1  1     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 30  1  0     0  0
 21 14  2  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDC00105>
6.92081875395237

$$$$

          11280715202D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2667   -2.8917    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
    3.1292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   10.9750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042    0.7958    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
   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10 15  1  0     0  0
 11  3  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
  4 14  1  1     0  0
 15  3  1  0     0  0
  6 16  1  6     0  0
 17  9  2  0     0  0
 18  3  1  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 24  2  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 25  1  0     0  0
 35 33  1  0     0  0
 36 34  2  0     0  0
 32 35  2  0     0  0
 31 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00105>
6.2839966563652

$$$$

          11280715172D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    3.7792   -0.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7875   -0.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1792   -1.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -2.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7667   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417    2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
  3 11  1  1     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17 22  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20 23  1  0     0  0
 21  8  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 16 14  2  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
9.15490195998574

$$$$

  CDK    9/16/09,9:54

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.8976  -25.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121  -25.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831  -25.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686  -25.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460  -25.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831  -24.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266  -25.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121  -24.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266  -26.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412  -25.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557  -25.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702  -25.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556  -26.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051  -27.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634  -27.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479  -28.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401  -27.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277  -28.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217  -29.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344  -29.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439  -29.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3391  -26.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 26  1  0  0  0  0 
  2  7  1  0  0  0  0 
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 13 14  1  0  0  0  0 
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  3  4  1  0  0  0  0 
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 16 15  1  0  0  0  0 
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 15 24  1  0  0  0  0 
 31 32  2  0  0  0  0 
 24 14  2  0  0  0  0 
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  2  8  2  0  0  0  0 
 33 34  2  0  0  0  0 
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 16 17  2  0  0  0  0 
 35 36  2  0  0  0  0 
  7  9  2  0  0  0  0 
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 17 18  1  0  0  0  0 
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  4  5  1  0  0  0  0 
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 18 19  2  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
 32 35  1  0  0  0  0 
  7 10  1  0  0  0  0 
 38 41  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
 20 21  2  0  0  0  0 
 43 44  1  0  0  0  0 
 21 16  1  0  0  0  0 
 44 45  1  0  0  0  0 
 10 11  1  0  0  0  0 
 45 46  1  0  0  0  0 
 12 22  1  0  0  0  0 
 46 47  1  0  0  0  0 
  3  6  2  0  0  0  0 
 24 48  1  0  0  0  0 
 12 23  2  0  0  0  0 
 48 49  2  0  0  0  0 
 11 12  1  0  0  0  0 
 49 50  1  0  0  0  0 
  1  2  1  0  0  0  0 
 50 51  2  0  0  0  0 
 22 25  1  0  0  0  0 
 51 52  1  0  0  0  0 
 11 13  1  6  0  0  0 
 52 53  2  0  0  0  0 
 53 48  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.89517159634634

><pIC50 value against TTDC00105>
6.7594507517174

$$$$

          11280714442D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2375   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6542   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  3  8  1  6     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  8  2  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
  7  6  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.27572413039921

><pIC50 value against TTDC00105>
8.27572413039921

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    3.7225   -1.9516    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7213   -2.7796    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4368   -3.1929    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1539   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1509   -1.9479    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4350   -1.5385    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0073   -1.5389    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4325   -0.7128    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8646   -1.5324    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5812   -1.9425    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2937   -2.3520    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9919   -1.2263    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1738   -2.6608    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2926   -3.1749    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0043   -3.5841    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7161   -3.1718    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7118   -2.3457    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9995   -1.9401    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4326   -3.5821    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4354   -4.4078    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7218   -4.8171    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7242   -5.6421    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4412   -6.0532    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1573   -5.6336    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1513   -4.8100    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4452   -6.8789    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7320   -7.2952    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0110   -7.7023    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1431   -8.0113    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3230   -6.5779    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  8  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  5  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  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  1  0     0  0
 23 24  1  0     0  0
 10 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
 10 13  2  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 11 14  2  0     0  0
 27 29  1  0     0  0
  1  7  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.89962945488244

><pIC50 value against TTDC00105>
6.69250396208679

$$$$

          11280715072D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    4.4542   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -3.3750    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6000   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0250   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3125   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3125   -3.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5917   -3.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -2.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4542   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -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  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 26  1  0     0  0
 15 20  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 17  2  0     0  0
 20 18  1  0     0  0
 21 12  1  0     0  0
 22  9  1  0     0  0
 23 27  1  0     0  0
 24 25  1  0     0  0
  6 25  1  1     0  0
 26 24  1  0     0  0
 27 21  1  0     0  0
 28 15  1  0     0  0
 29 23  1  0     0  0
 30 23  2  0     0  0
 31 22  1  0     0  0
 32 22  1  0     0  0
 33 28  1  0     0  0
 34 29  2  0     0  0
 35 30  1  0     0  0
 36 31  1  0     0  0
 37 32  1  0     0  0
 38 37  1  0     0  0
 39 35  2  0     0  0
 15 19  1  0     0  0
 36 38  1  0     0  0
 34 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
8.26440110030182

$$$$

          11280715202D 1   1.00000     0.00000     0

 50 53  0     1  0            999 V2000
    0.2167   -3.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8417   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9875   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -2.8917    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
    0.6792   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6375   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8417   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042    0.7958    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
   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  9  1  0     0  0
  5  1  1  1     0  0
  6 12  1  0     0  0
  7  3  1  0     0  0
  8 26  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13  2  2  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16  8  2  0     0  0
 17  4  2  0     0  0
  6 18  1  1     0  0
 19 10  2  0     0  0
  9 20  1  6     0  0
 21 10  1  0     0  0
 22  1  1  0     0  0
 23  8  1  0     0  0
 24 11  1  0     0  0
 25 18  1  0     0  0
 26 38  1  0     0  0
 27  5  1  0     0  0
 28 25  1  0     0  0
 29 22  1  0     0  0
 30 20  1  0     0  0
 31 14  2  0     0  0
 32 14  1  0     0  0
 33 21  1  0     0  0
 34 24  2  0     0  0
 35 24  1  0     0  0
 36 28  2  0     0  0
 37 28  1  0     0  0
 38 39  1  0     0  0
 39 33  1  0     0  0
 40 30  1  0     0  0
 41 30  1  0     0  0
 42 32  2  0     0  0
 43 31  1  0     0  0
 44 35  2  0     0  0
 45 36  1  0     0  0
 46 37  2  0     0  0
 47 34  1  0     0  0
 48 42  1  0     0  0
 49 46  1  0     0  0
 50 44  1  0     0  0
 27 29  1  0     0  0
 43 48  2  0     0  0
 45 49  2  0     0  0
 47 50  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.67778070526608

><pIC50 value against TTDC00105>
7.88605664769316

$$$$

          08180812482D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    8.7684   -0.5088    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7684   -1.3384    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4830   -1.7510    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2020   -1.3384    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2020   -0.5088    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4830   -0.0916    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4818    0.7334    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9169   -0.0970    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6311   -0.5102    0.0000 S   0  0  3  0  0  0           0  0  0
   12.3391   -0.9213    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0448    0.2036    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2229   -1.2272    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3343   -1.7411    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0415   -2.1521    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7525   -1.7444    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7518   -0.9215    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0440   -0.5142    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0529   -0.0980    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4665   -2.1578    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1814   -1.7460    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8914   -2.1607    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6059   -1.7498    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6073   -0.9238    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8882   -0.5106    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1767   -0.9241    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9178    0.7280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6327    1.1399    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6335    1.9649    0.0000 N   0  0  3  0  0  0           0  0  0
   12.3532    2.3767    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3560    3.1981    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6437    3.6153    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9271    3.2047    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9225    2.3770    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3217   -0.5112    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  5  8  1  0     0  0
 23 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00105>
7.20134935455473

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    1.4167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -3.1417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0125   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.7292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7250   -2.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4167   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.8083    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7042    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4375   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.9042    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
  8 14  1  1     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 22  2  0     0  0
 18 19  1  0     0  0
 19 14  1  0     0  0
 20 17  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 13  1  0     0  0
 26  9  1  0     0  0
 27 15  2  0     0  0
 28 15  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
 21 17  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.65757731917779

><pIC50 value against TTDC00105>
6.72124639904717

$$$$

  SciTegic06141115222D

 39 40  0  0  1  0            999 V2000
   10.1857   -7.1002    0.0000 N   0  0
   10.9026   -6.6790    0.0000 C   0  0
   10.1919   -7.9280    0.0000 C   0  0  2  0  0  0
    9.4771   -8.3456    0.0000 C   0  0
    4.4137   -2.9867    0.0000 S   0  3
   10.8882   -4.1883    0.0000 C   0  0
   10.8965   -5.8512    0.0000 C   0  0  1  0  0  0
   11.6154   -5.4264    0.0000 C   0  0
   10.9129   -8.3383    0.0000 C   0  0
    5.1347   -3.3970    0.0000 C   0  0
   11.6092   -4.5986    0.0000 C   0  0  2  0  0  0
    6.5767   -4.2175    0.0000 C   0  0
    7.2956   -4.6314    0.0000 C   0  0
   11.6236   -7.0893    0.0000 O   0  0
    4.4153   -2.1537    0.0000 O   0  5
    8.7561   -7.9353    0.0000 O   0  0
   10.8748   -3.3564    0.0000 O   0  0
    5.8573   -2.9743    0.0000 C   0  0
    5.1388   -4.2284    0.0000 C   0  0
    6.5741   -3.3918    0.0000 C   0  0
    5.8598   -4.6387    0.0000 C   0  0
   10.1755   -5.4410    0.0000 C   0  0
    9.4833   -9.1734    0.0000 N   0  0
    8.0161   -4.2123    0.0000 C   0  0
    7.3018   -5.4592    0.0000 C   0  0
   10.1620   -4.6090    0.0000 O   0  0
    8.7397   -5.4482    0.0000 C   0  0
    9.4606   -5.8585    0.0000 C   0  0
    8.0228   -5.8695    0.0000 C   0  0
    8.7335   -4.6204    0.0000 C   0  0
    3.6989   -3.4043    0.0000 C   0  0
   11.6277   -7.9207    0.0000 C   0  0
   10.9191   -9.1661    0.0000 C   0  0
   11.6288   -8.7408    0.0000 C   0  0
   12.3240   -4.1810    0.0000 C   0  0
    8.7644   -9.5982    0.0000 C   0  0
   12.3178   -3.3532    0.0000 C   0  0
   13.0347   -2.9320    0.0000 C   0  0
   13.0285   -2.1042    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5 10  1  0
 11  6  1  1
  7  2  1  0
  8  7  1  0
  3  9  1  1
 10 19  2  0
 11  8  1  0
 12 13  1  0
 13 24  1  0
 14  2  2  0
 15  5  1  0
 16  4  2  0
 17  6  2  0
 18 20  2  0
 19 21  1  0
 20 12  1  0
 21 12  2  0
  7 22  1  6
 23  4  1  0
 24 30  2  0
 25 29  1  0
 26  6  1  0
 27 28  1  0
 28 22  1  0
 29 27  2  0
 30 27  1  0
 31  5  1  0
 32  9  1  0
 33  9  1  0
 34  9  1  0
 35 11  1  0
 36 23  1  0
 37 35  1  0
 38 37  1  0
 39 38  1  0
 13 25  2  0
 10 18  1  0
M  CHG  2   5   1  15  -1
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00105>
7.2839966563652

$$$$

          11280715132D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    3.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -2.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9042   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0542   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3292   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6 24  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
  3 10  1  6     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  4  1  0     0  0
 14 30  1  0     0  0
 15  5  1  0     0  0
 16 32  1  0     0  0
 17 21  2  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 18  1  0     0  0
 25 10  1  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
  7 29  1  1     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 17  1  0     0  0
 34 25  1  0     0  0
 35 25  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
 20 17  1  0     0  0
 38 37  1  0     0  0
 31 14  1  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
8.20342566678957

$$$$

          11280714572D 1   1.00000     0.00000     0

 42 45  0     1  0            999 V2000
   -0.7208   -1.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5333   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0417   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -1.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3917   -1.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8042   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3417   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.8667   -0.0292    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3208   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7583   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11 16  1  0     0  0
 12 11  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 16 15  1  6     0  0
 16 17  1  0     0  0
 17 10  1  0     0  0
 18  8  2  0     0  0
 19  7  2  0     0  0
 20  3  2  0     0  0
 21  2  2  0     0  0
 22  6  2  0     0  0
 13 23  1  6     0  0
 24 14  2  0     0  0
 25 15  2  0     0  0
 12 26  1  1     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 23  1  0     0  0
 30 26  1  0     0  0
 31 19  1  0     0  0
 32 18  1  0     0  0
 33 27  1  0     0  0
 34 29  1  0     0  0
 35 29  2  0     0  0
 36 30  1  0     0  0
 37 30  1  0     0  0
 38 32  2  0     0  0
 39 31  2  0     0  0
 40 35  1  0     0  0
 41 34  2  0     0  0
 42 40  2  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
 39 38  1  0     0  0
 41 42  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.04095860767891

><pIC50 value against TTDC00105>
7.69897000433602

$$$$

  SciTegic01161211212D

 36 40  0  0  0  0            999 V2000
   -1.8928   -6.6806    0.0000 C   0  0
   -2.6093   -7.0866    0.0000 C   0  0
   -2.6140   -7.9060    0.0000 C   0  0
   -1.9037   -8.3258    0.0000 N   0  0
   -1.1914   -7.9200    0.0000 C   0  0
   -1.1851   -7.0902    0.0000 C   0  0
   -0.4653   -6.6806    0.0000 C   0  0
   -0.4665   -7.5071    0.0000 C   0  0
    0.2482   -7.9218    0.0000 C   0  0
    0.9645   -7.5068    0.0000 C   0  0
    0.9617   -6.6770    0.0000 C   0  0
    0.2464   -6.2662    0.0000 C   0  0
    1.6772   -7.9235    0.0000 N   0  0
    1.6765   -8.7487    0.0000 C   0  0
    2.3874   -9.1575    0.0000 C   0  0
    3.1035   -8.7499    0.0000 N   0  0
    3.1042   -7.9246    0.0000 C   0  0
    2.3888   -7.5071    0.0000 C   0  0
    3.8090   -9.1574    0.0000 C   0  0
    3.8058   -9.9827    0.0000 C   0  0
    4.5184  -10.3984    0.0000 C   0  0
    5.2347   -9.9857    0.0000 C   0  0
    5.2338   -9.1572    0.0000 C   0  0
    4.5207   -8.7495    0.0000 C   0  0
   -1.1797   -6.2666    0.0000 S   0  0
   -2.6042   -6.2669    0.0000 C   0  0
   -3.3185   -6.6813    0.0000 N   0  0
   -2.6044   -5.4428    0.0000 O   0  0
   -4.0329   -6.2673    0.0000 O   0  0
   -1.7644   -5.6825    0.0000 O   0  0
   -0.5964   -5.6825    0.0000 O   0  0
    5.9486  -10.4005    0.0000 O   0  0
    5.9479  -11.2247    0.0000 C   0  0
   -1.9147   -9.1445    0.0000 C   0  0
   -2.3297   -9.8559    0.0000 C   0  0
   -1.5055   -9.8617    0.0000 C   0  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
 13 18  1  0
 32 33  1  0
 35 34  1  0
 36 35  1  0
 34 36  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 34  1  0
M  END

><pIC50 value against TTDC00104>
8.27572413039921

><pIC50 value against TTDC00105>
7.61083391563547

$$$$

          11280714442D 1   1.00000     0.00000     0

 39 40  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9667   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
 11  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  3  9  1  6     0  0
 10 19  2  0     0  0
 11  8  1  0     0  0
 12 13  1  0     0  0
 13 25  2  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
  7 22  1  1     0  0
 23  4  1  0     0  0
 24 30  2  0     0  0
 25 31  1  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34  9  1  0     0  0
 35 11  1  0     0  0
 36 23  1  0     0  0
 37 35  1  0     0  0
 38 37  1  0     0  0
 39 38  1  0     0  0
 13 24  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDC00105>
7.61978875828839

$$$$

          11280715072D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    2.6000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -2.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 12  1  0     0  0
 16  9  1  0     0  0
 17 20  1  0     0  0
 18 21  1  0     0  0
  6 19  1  1     0  0
 20 15  1  0     0  0
 21 29  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 19  1  0     0  0
 29 28  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32 25  2  0     0  0
 33 22  2  0     0  0
 34 27  1  0     0  0
 35 26  1  0     0  0
 36 32  1  0     0  0
 37 30  2  0     0  0
 38 34  1  0     0  0
 38 35  1  0     0  0
 36 31  2  0     0  0
 37 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.59516628338006

><pIC50 value against TTDC00105>
6.75202673363819

$$$$

          11290715552D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    1.1346   -7.0607    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8456   -6.6422    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8386   -5.8172    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5496   -5.3988    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1207   -5.4107    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5635   -7.0487    0.0000 P   0  0  3  0  0  0           0  0  0
    3.1458   -7.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0624   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0675   -7.7080    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -6.6542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3000   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0076   -7.3706    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8274   -5.9387    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2983   -5.4095    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0141   -4.9971    0.0000 C   0  0  0  0  0  0           0  0  0
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 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.4089353929735

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

          11280715072D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    2.6000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
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 23  9  1  0     0  0
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 38 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
10.2218487496164

><pIC50 value against TTDC00105>
7.86966623150499

$$$$

  Mrv0541 04051115152D          

 33 35  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
8.04575749056067

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    4.6042   -9.5542    0.0000 N   0  0  0  0  0  0           0  0  0
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 10 20  1  0     0  0
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 13  4  2  0     0  0
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 38 37  1  0     0  0
 10 17  2  0     0  0
 24 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00105>
7.82390874094432

$$$$

          11280714452D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
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 12  4  1  0     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19 25  1  0     0  0
 20  3  1  0     0  0
 21  9  1  0     0  0
 22  5  1  0     0  0
 23 26  2  0     0  0
 24 15  1  0     0  0
 25 16  2  0     0  0
 26 18  1  0     0  0
 27 17  2  0     0  0
 28 23  1  0     0  0
 29 21  1  0     0  0
 30 21  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
 24 19  2  0     0  0
 27 23  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00105>
5.44733178388781

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    1.1917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -1.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6792   -1.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2375   -1.4292    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3625   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -2.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1917   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2750   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.6708    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  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  5  8  1  6     0  0
  9  1  2  0     0  0
 10  6  2  0     0  0
 11  7  2  0     0  0
  4 12  1  1     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
  3 15  1  6     0  0
 16 13  1  0     0  0
 17 15  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.31875876262441

><pIC50 value against TTDC00105>
7.87942606879415

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    3.0917   -8.4584    0.0000 C   0  0
    3.0917   -9.2834    0.0000 C   0  0
    3.8037   -9.6917    0.0000 O   0  0
    4.5157   -9.2834    0.0000 C   0  0
    4.5157   -8.4584    0.0000 C   0  0
    3.8037   -8.0417    0.0000 C   0  0
    3.0643   -7.6557    0.0000 C   0  0
    2.3685   -8.0989    0.0000 N   0  0
    3.0284   -6.8315    0.0000 O   0  0
    1.6367   -7.7179    0.0000 O   0  0
    4.5125   -7.6250    0.0000 S   0  0
    5.2302   -8.0319    0.0000 C   0  0
    4.9209   -6.9084    0.0000 O   0  0
    3.9250   -7.0375    0.0000 O   0  0
    5.2329   -8.8553    0.0000 C   0  0
    5.9497   -9.2621    0.0000 C   0  0
    6.6619   -8.8440    0.0000 C   0  0
    6.6528   -8.0147    0.0000 C   0  0
    5.9354   -7.6117    0.0000 C   0  0
    7.3801   -9.2499    0.0000 O   0  0
    8.0908   -8.8309    0.0000 C   0  0
    8.8090   -9.2368    0.0000 C   0  0
    9.5197   -8.8178    0.0000 C   0  0
   10.2730   -9.1537    0.0000 N   0  0
   10.4467   -9.9598    0.0000 C   0  0
   11.2671  -10.0470    0.0000 C   0  0
   11.6035   -9.2935    0.0000 N   0  0
   10.9909   -8.7410    0.0000 C   0  0
    9.9267  -10.6001    0.0000 C   0  0
    9.1128  -10.4679    0.0000 C   0  0
    8.5928  -11.1074    0.0000 C   0  0
    8.8871  -11.8790    0.0000 C   0  0
    9.7063  -12.0074    0.0000 C   0  0
   10.2227  -11.3667    0.0000 C   0  0
    8.3677  -12.5200    0.0000 O   0  0
    7.5529  -12.3908    0.0000 C   0  0
    7.0335  -13.0317    0.0000 F   0  0
    7.2574  -11.6204    0.0000 F   0  0
    6.7374  -12.2654    0.0000 F   0  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 11 14  2  0
 25 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
5.03621217265444

><pIC50 value against TTDC00105>
6.88605664769316

$$$$

          11280714522D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    6.4167   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9917   -6.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1375   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2792   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -6.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -7.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5625   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2792   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -8.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -4.8000    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9875   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  2  9  1  1     0  0
  6 10  1  6     0  0
 11  5  2  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 16 15  2  0     0  0
  3 17  1  1     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
  3 20  1  6     0  0
 21  9  1  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 23  2  0     0  0
 29 27  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.18045606445813

><pIC50 value against TTDC00105>
6.3767507096021

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
   -0.0458    0.8754    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0500    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6588   -0.3640    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6671    1.2868    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3100   -0.3961    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4846   -0.3961    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2276    0.3885    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8973    0.8754    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.5626    0.3885    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8985    1.7008    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1843    2.1146    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1855    2.9400    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4689    1.7030    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4725    0.8742    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7612    0.4627    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0438    1.6993    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7598    2.1154    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3714   -0.7754    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2443   -1.0778    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0714    0.3509    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3819    0.8739    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6673    2.1122    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3823    2.5247    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3695   -1.5993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0782   -2.0105    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7932   -1.6026    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7951   -0.7787    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0820   -0.3628    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5043   -2.0175    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -2.8440    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -3.2593    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9297   -2.8491    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9301   -2.0196    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2171   -1.6081    0.0000 C   0  0  0  0  0  0           0  0  0
  1 16  1  0     0  0
 16 17  1  0     0  0
  9  5  1  0     0  0
  3 18  1  0     0  0
  3 19  2  0     0  0
  8 10  1  6     0  0
  3 20  2  0     0  0
  1  2  1  0     0  0
  4 21  2  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  1  4  1  0     0  0
 22 23  1  0     0  0
 18 24  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 18 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
 29 30  2  0     0  0
  8  9  1  0     0  0
 30 31  1  0     0  0
 13 17  1  0     0  0
 31 32  2  0     0  0
 14 15  1  0     0  0
 32 33  1  0     0  0
 15  1  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00105>
6.03385826726097

$$$$

          11280715172D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
    1.8167   -1.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2167   -1.8792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8875   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0500   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2125   -4.1917    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.8958   -3.0292    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.3583   -5.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -2.7167    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1000   -4.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -3.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917   -1.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0250   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 25  1  0     0  0
  4  6  1  0     0  0
  5  8  1  0     0  0
  6  9  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  2  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  4  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21  8  1  0     0  0
 22  9  1  0     0  0
 23 11  2  0     0  0
 24 11  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 33  1  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 32 14  1  0     0  0
 33 20  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 32  1  0     0  0
 26 29  2  0     0  0
  4  5  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.74232142513082

><pIC50 value against TTDC00105>
6.1518108830086

$$$$

  CDK    9/16/09,9:57

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.7319  -13.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307  -14.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456  -14.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620  -14.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591  -13.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438  -12.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5838  -13.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3024  -10.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736  -11.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594  -12.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723  -11.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652  -11.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471  -12.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051  -13.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667  -12.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375  -13.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343  -13.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667  -11.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 22  1  6  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  2  0  0  0  0 
 12  7  1  0  0  0  0 
 22 25  1  0  0  0  0 
  4  7  1  0  0  0  0 
 21 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  1  1  0  0  0  0 
 10 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 26  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
  7  8  2  0  0  0  0 
 30 33  2  0  0  0  0 
 14 16  1  0  0  0  0 
 27 34  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00105>
7.3767507096021

$$$$

          11280714532D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    3.8417    0.6875    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1625    1.0833    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    0.6708    0.0000 O   0  5  0  0  0  0           0  0  0
    1.6917    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750    3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4500    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11 21  1  0     0  0
 12  6  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15 23  2  0     0  0
 16 22  1  0     0  0
 17  5  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 18  1  0     0  0
 21 19  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24  4  1  0     0  0
 25 17  1  0     0  0
 26 28  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 26  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
 11 20  2  0     0  0
 16  2  2  0     0  0
 32 33  1  0     0  0
M  CHG  2   2   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00105>
6.45593195564972

$$$$

          11280714442D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    6.8917   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1750   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -5.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8500    2.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3250   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    2.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4625   -5.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7500   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -6.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -5.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5917    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.3250   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8917    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.4625   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.4625   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
 13  7  1  6     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
  4 11  1  6     0  0
 12 22  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16 27  2  0     0  0
 17  2  2  0     0  0
 18  8  1  0     0  0
 19  6  2  0     0  0
 20  7  2  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
  9 25  1  1     0  0
 26  6  1  0     0  0
 27 33  1  0     0  0
 28 32  2  0     0  0
 29  7  1  0     0  0
 30 31  1  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 33 30  2  0     0  0
 34 11  1  0     0  0
 35 11  1  0     0  0
 36 11  1  0     0  0
 37 13  1  0     0  0
 38 26  1  0     0  0
 39 37  1  0     0  0
 40 39  1  0     0  0
 41 40  1  0     0  0
 16 28  1  0     0  0
 12 21  2  0     0  0
 18 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.0268721464003

><pIC50 value against TTDC00105>
7.60205999132796

$$$$

          11280715032D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    1.5625   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -2.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0417   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6042   -3.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5250   -3.1250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0042   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5125   -3.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -3.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7250   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  3  8  1  1     0  0
  9  1  2  0     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13 31  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 22  1  0     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20 28  2  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 14  1  0     0  0
 26 19  1  0     0  0
 27 19  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
  5 30  1  6     0  0
 31 36  1  0     0  0
 32 15  1  0     0  0
 33 20  1  0     0  0
 34 33  1  0     0  0
 35 30  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
 29 20  1  0     0  0
 16 21  2  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
8.82390874094432

$$$$

          11280715062D 1   1.00000     0.00000     0

 22 21  0     1  0            999 V2000
    5.5750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -2.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -3.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5750   -1.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
  3 10  1  1     0  0
  5 11  1  1     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 17  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00105>
6.88605664769316

$$$$

          11280714522D 1   1.00000     0.00000     0

 40 41  0     1  0            999 V2000
   10.3042   -2.0875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -2.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5167   -2.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0917   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7042   -1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1292   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0792   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9417   -1.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8 19  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
  3 14  1  1     0  0
  7 15  1  6     0  0
 16  6  2  0     0  0
 17  8  2  0     0  0
 18  6  1  0     0  0
 19 30  1  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 24  1  0     0  0
 23 22  2  0     0  0
  4 24  1  6     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 27 26  1  0     0  0
 28 18  1  0     0  0
  4 29  1  1     0  0
 30 33  1  0     0  0
 31 15  1  0     0  0
 32 14  1  0     0  0
 33 27  1  0     0  0
 34 31  1  0     0  0
 35 31  1  0     0  0
 36 32  1  0     0  0
 37 32  1  0     0  0
 38 35  1  0     0  0
 39 34  1  0     0  0
 40 38  1  0     0  0
 27 25  2  0     0  0
 40 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00105>
7.82390874094432

$$$$

          11280715062D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -4.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1000   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0250   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  3  8  1  1     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  4  2  0     0  0
  6 14  1  1     0  0
 15  9  2  0     0  0
 16  4  1  0     0  0
 17  9  1  0     0  0
 18  7  2  0     0  0
 19 17  1  0     0  0
 20  5  2  0     0  0
 21 20  1  0     0  0
 22 14  1  0     0  0
 23 10  2  0     0  0
 24 21  2  0     0  0
 25 16  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 26  2  0     0  0
 18 24  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00105>
7.23657200643706

$$$$

          11280715322D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    3.7292   -2.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7292   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2500   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9792   -4.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6792   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.5875    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8125   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -1.1542    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  9  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  7  9  1  1     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15  5  2  0     0  0
 16  5  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 16  1  0     0  0
 24 20  1  0     0  0
 25 24  1  0     0  0
 20 21  2  0     0  0
  7  8  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
7.3767507096021

$$$$

          11280715052D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7417   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7 25  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10 20  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
  5 13  1  1     0  0
 14  6  2  0     0  0
 15 31  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18 10  1  0     0  0
 19 22  2  0     0  0
 20 23  1  0     0  0
 21 11  1  0     0  0
 22 21  1  0     0  0
 23 21  2  0     0  0
 24 17  1  0     0  0
 25 26  1  0     0  0
 26 30  1  0     0  0
 27  7  1  0     0  0
 28  7  1  0     0  0
 29 13  1  0     0  0
 30 16  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 18  2  0     0  0
 34 18  1  0     0  0
 35 29  1  0     0  0
 36 29  1  0     0  0
 37 34  2  0     0  0
 38 33  1  0     0  0
 39 37  1  0     0  0
 19 10  1  0     0  0
 32 15  1  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.17392519729917

><pIC50 value against TTDC00105>
6.07572071393812

$$$$

          11280714552D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    1.6417   -4.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -4.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -3.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -5.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -5.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -8.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  5  2  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12 13  2  0     0  0
 13 10  1  0     0  0
 14  9  2  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17  2  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 20  1  0     0  0
 14 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDC00105>
6.13430394008393

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.3750    0.0000 S   0  0  0  0  0  0           0  0  0
    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10 17  2  0     0  0
 11 10  1  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
  6 15  1  1     0  0
 16  4  1  0     0  0
 17 29  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 28  2  0     0  0
 21  5  1  0     0  0
 22 27  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 19  2  0     0  0
 28 23  1  0     0  0
 29 23  2  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 16  1  0     0  0
 35 24  1  0     0  0
 36 33  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
 10 20  1  0     0  0
 22 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

          11280715062D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5000   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7000   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 18  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  3  9  1  1     0  0
 10  1  2  0     0  0
 11 14  1  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15  4  2  0     0  0
  6 16  1  1     0  0
 17  7  2  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20  7  1  0     0  0
 21 20  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 23  2  0     0  0
 29 24  2  0     0  0
 12 11  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.18045606445813

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4125   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  3  8  1  1     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12 11  2  0     0  0
 13  4  2  0     0  0
  5 14  1  1     0  0
 15  6  2  0     0  0
 16 19  1  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 18  1  0     0  0
 22 14  1  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 16  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 23  2  0     0  0
 29 25  2  0     0  0
 10 16  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
7.29242982390206

$$$$

          11280715412D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    7.2917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042    0.1333    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7250    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1042   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  6  2  0     0  0
 11 14  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  3  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 15  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 19  1  0     0  0
 27 20  2  0     0  0
 28 27  1  0     0  0
  2  5  1  0     0  0
 17 14  2  0     0  0
 26 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00105>
5.69897000433602

$$$$

          11280715342D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    7.1417   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.8667   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2667   -4.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1417   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792   -4.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8292   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.1000    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  1  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 24  1  0     0  0
 16 17  1  0     0  0
  8 17  1  1     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.07572071393812

><pIC50 value against TTDC00105>
5

$$$$

          11280715312D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    0.0167   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0167   -1.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6667   -3.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4875   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -4.3625    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2833   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0250   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9750   -4.9625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  8  3  1  1     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
  6 11  1  6     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  7  2  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 10  1  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 20  1  0     0  0
 29 27  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
  8 11  1  0     0  0
 23 25  2  0     0  0
  5 10  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00105>
7.3767507096021

$$$$

          11280715252D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    1.1542   -3.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1917   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2292   -4.3167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0875   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -3.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5792   -3.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2042   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0792   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4000   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -5.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000    2.1833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9083   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  9  4  1  6     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  8  1  6     0  0
  5 11  1  1     0  0
 12 18  1  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  4  1  0     0  0
 18 10  1  0     0  0
 19 22  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 33  2  0     0  0
 23 32  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 11  1  0     0  0
 27 30  1  0     0  0
 28 29  1  0     0  0
 29 17  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35  6  1  0     0  0
 36  7  1  0     0  0
 37 36  2  0     0  0
 38 35  2  0     0  0
  6  7  2  0     0  0
  9 12  1  0     0  0
 37 38  1  0     0  0
 23 19  2  0     0  0
 31 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.11918640771921

><pIC50 value against TTDC00105>
7.19382002601611

$$$$

          11280714452D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    5.1042   -4.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1042   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3875   -5.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6750   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2375   -7.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2417   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -6.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6750   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    9.3875   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 21  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 22  1  0     0  0
 11 16  2  0     0  0
 12 11  1  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15  5  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 30  1  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21  3  1  0     0  0
 22  7  1  0     0  0
 23  4  1  0     0  0
 24 27  1  0     0  0
 25 24  1  0     0  0
 26 19  1  0     0  0
 27 20  2  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 25  1  0     0  0
 11 17  1  0     0  0
 26 24  2  0     0  0
 31 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00105>
5.2958494831602

$$$$

          11280715072D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    5.3792   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.6125    0.0000 P   0  0  3  0  0  0           0  0  0
    3.9500   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0917   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8042   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -3.8292    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -3.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -3.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.1083    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  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  5  8  1  6     0  0
  9 12  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12 19  1  0     0  0
  4 13  1  0     0  0
 14  6  2  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  6  1  0     0  0
 18  3  1  0     0  0
 19 22  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 25  1  0     0  0
 23 24  2  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 16  1  0     0  0
 27 21  1  0     0  0
 28  8  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 16  1  0     0  0
 33 17  1  0     0  0
 34 26  1  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 31  2  0     0  0
 38 37  1  0     0  0
 39 36  2  0     0  0
 40 35  1  0     0  0
 41 39  1  0     0  0
 41 40  2  0     0  0
 19 23  1  0     0  0
 38 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.18045606445813

><pIC50 value against TTDC00105>
6.09691001300806

$$$$

          11280715052D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
  3 10  1  1     0  0
 11  4  2  0     0  0
  5 12  1  1     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 22  2  0     0  0
 18 21  1  0     0  0
 19 10  1  0     0  0
 20 26  1  0     0  0
 21 19  2  0     0  0
 22 19  1  0     0  0
 23 32  1  0     0  0
 24 27  1  0     0  0
 25 15  1  0     0  0
 26 28  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 14  1  0     0  0
 30 20  1  0     0  0
 31 12  1  0     0  0
 32 29  1  0     0  0
 33 16  2  0     0  0
 34 16  1  0     0  0
 35 31  1  0     0  0
 36 31  1  0     0  0
 37 34  2  0     0  0
 38 33  1  0     0  0
 39 37  1  0     0  0
 18  9  2  0     0  0
 24 20  2  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09151498112135

><pIC50 value against TTDC00105>
6.82390874094432

$$$$

  SciTegic01161211212D

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

><pIC50 value against TTDC00104>
10.3187587626244

><pIC50 value against TTDC00105>
9.63827216398241

$$$$

          11280715292D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    6.1792   -8.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1792   -9.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4292   -9.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7917   -9.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292  -10.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -8.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0042   -8.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7875  -11.4500    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7875   -8.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9167   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -9.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0917  -10.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500  -11.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 15  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24 21  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 15 17  2  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8.18045606445813

$$$$

          11280714452D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    3.6250   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6250   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6250   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1875   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -8.1042    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 19  1  0     0  0
  8 20  1  0     0  0
  9  8  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 24  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 25  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27  9  1  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
 23 19  2  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00105>
5.04575749056067

$$$$

  SciTegic11161111432D

 36 39  0  0  0  0            999 V2000
    4.6535   -6.5684    0.0000 C   0  0
    5.3944   -6.9371    0.0000 C   0  0  1  0  0  0
    6.0804   -6.4820    0.0000 C   0  0
    4.6470   -5.7448    0.0000 O   0  0
    3.9433   -6.9901    0.0000 N   0  0
    6.9551   -7.6631    0.0000 C   0  0
    6.8212   -6.8506    0.0000 C   0  0
    7.5482   -6.4678    0.0000 C   0  0
    7.7573   -5.6691    0.0000 C   0  0
    8.5503   -5.4464    0.0000 C   0  0
    9.1383   -6.0227    0.0000 C   0  0
    8.9332   -6.8218    0.0000 C   0  0
    8.1403   -7.0446    0.0000 C   0  0
    3.2268   -6.5841    0.0000 O   0  0
    4.6908   -8.1823    0.0000 S   0  0
    5.4009   -7.7606    0.0000 N   0  0
    4.7306   -9.0049    0.0000 C   0  0
    4.0898   -9.5250    0.0000 C   0  0
    4.3808  -10.2920    0.0000 C   0  0
    5.2070  -10.2547    0.0000 C   0  0
    5.4223   -9.4567    0.0000 S   0  0
    5.7236  -10.8931    0.0000 C   0  0
    6.2415  -11.5374    0.0000 C   0  0
    6.7616  -12.1781    0.0000 C   0  0
    6.4606  -12.9456    0.0000 C   0  0
    6.9785  -13.5897    0.0000 C   0  0
    7.7940  -13.4643    0.0000 C   0  0
    8.0916  -12.6946    0.0000 C   0  0
    7.5737  -12.0504    0.0000 C   0  0
    8.3107  -14.1027    0.0000 C   0  0
    9.1262  -13.9772    0.0000 C   0  0
    9.6406  -14.6192    0.0000 C   0  0
   10.4555  -14.4933    0.0000 C   0  0
    3.9768   -7.7710    0.0000 O   0  0
    3.9768   -8.5887    0.0000 O   0  0
    7.7720   -7.7812    0.0000 S   0  0
  2  3  1  0
  1  4  2  0
  1  5  1  0
 36  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 36 13  1  0
  8 13  2  0
  3  7  1  0
  5 14  1  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 17 21  1  0
 15 17  1  0
 22 23  3  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 27 30  1  0
 23 24  1  0
 20 22  1  0
  2 16  1  1
 15 34  2  0
  1  2  1  0
 15 35  2  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00105>
6.49485002168009

$$$$

          11280714442D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    3.7167   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5417   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1917   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -2.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3542   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    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 10  1  0     0  0
  5  3  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  6  9  1  6     0  0
 10 15  1  0     0  0
 11  5  2  0     0  0
 12  8  1  0     0  0
 13 20  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  1  2  0     0  0
 19  1  2  0     0  0
 20  7  1  0     0  0
 21  9  2  0     0  0
 22  9  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25 26  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 12  1  0     0  0
 30 25  1  0     0  0
 31 30  1  0     0  0
 11 12  1  0     0  0
  4  6  1  0     0  0
 27 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.56863623584101

><pIC50 value against TTDC00105>
7.40671393297954

$$$$

          11280715522D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -2.4298   -9.2852    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4274  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7050  -10.5225    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9937  -10.1142    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9981   -9.2867    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7109   -8.8799    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1443  -10.5157    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.5559   -9.7988    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7283  -11.2327    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8568  -10.9318    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5738  -10.5157    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2862  -10.9318    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5738   -9.6927    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8568  -11.7549    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5738  -12.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2795  -13.4778    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0623  -13.2119    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0233  -14.2658    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1982  -14.2570    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9572  -13.4601    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1712  -13.1993    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7842  -14.9783    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1947  -15.6940    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0235  -15.7023    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4374  -14.9844    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5738  -12.9938    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2874   -8.8716    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4660   -9.2013    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2058   -8.0514    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5983   -7.8761    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0117   -8.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8313   -8.5820    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2386   -7.8687    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8201   -7.1581    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0019   -7.1656    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2253   -6.4417    0.0000 F   0  0  0  0  0  0           0  0  0
  7 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 11 13  2  0     0  0
 10 14  1  0     0  0
 14 15  1  0     0  0
 16 17  2  0     0  0
 16 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 19 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 18 25  2  0     0  0
 16 26  1  0     0  0
 20 26  1  0     0  0
 15 26  1  0     0  0
  5 27  1  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
 28 31  1  0     0  0
 30 29  1  0     0  0
 29 27  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
 30 31  2  0     0  0
  5  6  2  0     0  0
 31 32  1  0     0  0
  6  1  1  0     0  0
 32 33  2  0     0  0
  2  7  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
  7  9  2  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
7.46852108295774

$$$$

          11280715072D 1   1.00000     0.00000     0

 46 48  0     1  0            999 V2000
   12.6375   -3.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3500   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6292   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2167   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5 20  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 24  1  0     0  0
 10 12  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  1  1  0     0  0
  4 16  1  6     0  0
 17  5  2  0     0  0
 18  9  2  0     0  0
 19 10  2  0     0  0
 20 25  1  0     0  0
 21  6  2  0     0  0
 22  6  1  0     0  0
 23 10  1  0     0  0
 24 30  1  0     0  0
 25 14  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 29 23  1  0     0  0
 30 35  1  0     0  0
 31 16  1  0     0  0
 32 36  1  0     0  0
 33 34  1  0     0  0
 11 34  1  1     0  0
 35 28  1  0     0  0
 36 33  1  0     0  0
 37 32  2  0     0  0
 38 32  1  0     0  0
 39 31  1  0     0  0
 40 31  1  0     0  0
 41 38  2  0     0  0
 42 37  1  0     0  0
 43 40  1  0     0  0
 44 39  1  0     0  0
 45 43  1  0     0  0
 46 41  1  0     0  0
 26 28  2  0     0  0
 45 44  1  0     0  0
 46 42  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22914798835786

><pIC50 value against TTDC00105>
7.08884239126002

$$$$

  CDK    9/16/09,9:57

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.0995   -0.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674   -1.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -0.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -2.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -3.2128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -3.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769   -3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 14  1  6  0  0  0 
  1  2  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1  6  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 16 20  2  0  0  0  0 
  3  4  1  0  0  0  0 
 10 21  1  1  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11  1  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 12  1  0  0  0  0 
  5  6  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 22  1  0  0  0  0 
  8 13  2  0  0  0  0 
 11 27  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.04575749056067

><pIC50 value against TTDC00105>
6.69897000433602

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
6.36451625318509

><pIC50 value against TTDC00105>
5.30102999566398

$$$$

          05140812122D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    9.0652  -28.4317    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7815  -28.0319    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4977  -28.4317    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7815  -27.2371    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2140  -28.0319    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3490  -28.0319    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9231  -27.6277    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6324  -28.7223    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7967  -27.3455    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6276  -28.0418    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3347  -27.6409    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3434  -26.8243    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6388  -26.4102    0.0000 C   0  0  0  0  0  0           0  0  0
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   15.5011  -25.6044    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7837  -25.1844    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0671  -25.5930    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2160  -25.1971    0.0000 C   0  0  0  0  0  0           0  0  0
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   16.9372  -23.9638    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2211  -24.3734    0.0000 C   0  0  0  0  0  0           0  0  0
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   18.3540  -26.4572    0.0000 C   0  0  3  0  0  0           0  0  0
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   19.1811  -26.4645    0.0000 F   0  0  0  0  0  0           0  0  0
   17.5270  -26.4512    0.0000 F   0  0  0  0  0  0           0  0  0
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 17 18  2  0     0  0
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 18 19  1  0     0  0
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 12 15  1  0     0  0
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 21 22  2  0     0  0
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 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
 11 12  1  0     0  0
 19 27  1  0     0  0
 12 13  2  0     0  0
 23 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  4  2  0     0  0
 29 30  1  0     0  0
  5  8  2  0     0  0
 29 31  1  0     0  0
 15 16  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.7619538968712

><pIC50 value against TTDC00105>
7.29242982390206

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    2.3375   -4.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9375   -4.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -3.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8292   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.8292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.3500   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.1167    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8583   -4.1042    0.0000 Br  0  0  0  0  0  0           0  0  0
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    5.0167    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.6167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 18  1  0     0  0
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  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
 10  9  1  0     0  0
 11  5  2  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18 29  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21  4  1  0     0  0
 22 25  2  0     0  0
 23 13  1  0     0  0
 24 19  2  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
  3 28  1  1     0  0
 29 33  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
 16  9  2  0     0  0
 22 24  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDC00105>
7.55284196865778

$$$$

          11280715382D 1   1.00000     0.00000     0

 49 52  0     1  0            999 V2000
    1.0542   -4.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9167   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -4.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3417   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6292   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6292   -4.5667    0.0000 C   0  0  1  0  0  0           0  0  0
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    1.4917   -6.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.9167   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.3417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.4792    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.5458   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.7667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
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  5  3  1  0     0  0
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 11  7  1  0     0  0
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 16  2  2  0     0  0
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 18  6  2  0     0  0
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  9 20  1  6     0  0
 13 21  1  1     0  0
 22  1  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 21  1  0     0  0
 27 32  1  0     0  0
 28  4  2  0     0  0
 29  5  2  0     0  0
 30 25  2  0     0  0
 31 25  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 20  1  0     0  0
 35 40  1  0     0  0
 36 27  1  0     0  0
 37 23  1  0     0  0
 38 23  2  0     0  0
 39 22  1  0     0  0
 40 39  1  0     0  0
 41 36  1  0     0  0
 42 34  1  0     0  0
 43 34  1  0     0  0
 44 29  1  0     0  0
 45 28  1  0     0  0
 46 41  1  0     0  0
 47 38  1  0     0  0
 48 37  2  0     0  0
 49 47  2  0     0  0
  4  5  1  0     0  0
 45 44  2  0     0  0
 27 33  2  0     0  0
 49 48  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDC00105>
8.72124639904717

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    4.2542   -2.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5500   -3.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5417   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -4.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.9750   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.8375   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.8417    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.3750   -3.7167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  6     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  5  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12 19  2  0     0  0
 13 12  1  0     0  0
 14  7  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  5  1  0     0  0
 18 15  2  0     0  0
 19 16  1  0     0  0
 20 24  1  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23  7  1  0     0  0
 24 11  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 20 28  1  6     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
  2 31  1  1     0  0
 12 18  1  0     0  0
 20  6  1  0     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDC00105>
5.4207882197685

$$$$

  Mrv0541 04051115152D          

 17 17  0  0  0  0            999 V2000
   -0.2834   -2.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2834   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1084   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9979    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2834    3.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDC00105>
5.35654732351381

$$$$

          11280715202D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    4.5167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5167   -2.1500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8042   -0.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9500   -0.9125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0917   -0.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6667   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2375   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9500   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 21  2  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
  5 14  1  6     0  0
  4 15  1  1     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 34  1  0     0  0
 19  8  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24 28  2  0     0  0
 25 14  1  0     0  0
 26  3  1  0     0  0
 27 29  2  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 30 25  2  0     0  0
 31 19  1  0     0  0
  6 32  1  6     0  0
 33 15  1  0     0  0
 34 38  1  0     0  0
 35 33  1  0     0  0
 36 33  1  0     0  0
 37 32  1  0     0  0
 38 37  1  0     0  0
 24 27  1  0     0  0
  9 20  1  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.07058107428571

><pIC50 value against TTDC00105>
8.0087739243075

$$$$

          05140812122D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -4.9408  -10.7164    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2257  -10.3173    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5106  -10.7164    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2257   -9.5237    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6559  -10.3173    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8029  -11.1293    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.1012   -9.9993    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9200  -11.4335    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0919  -11.5422    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2183  -11.8430    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3902  -10.4142    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0959  -12.3654    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3889  -12.7781    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6735  -12.3723    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6694  -11.5491    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3809  -11.1318    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0356  -12.7857    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0290  -13.6126    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7406  -14.0299    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4594  -13.6214    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4619  -12.7914    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7496  -12.3778    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1781  -12.3805    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1686  -14.0377    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1633  -14.8646    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8755  -15.2810    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5937  -14.8715    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5951  -14.0414    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8822  -13.6289    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3108  -13.6296    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0253  -14.0434    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7411  -13.6315    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4556  -14.0454    0.0000 N   0  0  0  0  0  0           0  0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
  1  5  1  0     0  0
 18 19  1  0     0  0
  6 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  6 11  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 12  1  0     0  0
 21 23  1  0     0  0
  3  6  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
  3  7  1  0     0  0
 25 26  1  0     0  0
  2  4  2  0     0  0
 26 27  2  0     0  0
  3  8  1  0     0  0
 27 28  1  0     0  0
  9 16  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 20 24  1  0     0  0
 12 13  1  0     0  0
 28 30  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.72584215073632

><pIC50 value against TTDC00105>
9.39794000867204

$$$$

  SciTegic01161211243D

 26 27  0  0  0  0            999 V2000
   -3.7563  -12.0637    0.0000 C   0  0
   -3.7601  -11.2386    0.0000 S   0  0
   -3.7677  -10.4093    0.0000 N   0  0
   -2.9351  -11.2329    0.0000 O   0  0
   -4.5850  -11.2487    0.0000 O   0  0
   -3.0570   -9.9903    0.0000 C   0  0
   -2.3387  -10.3962    0.0000 C   0  0
   -1.6281   -9.9771    0.0000 N   0  0
   -2.3311  -11.2213    0.0000 O   0  0
   -0.9097  -10.3831    0.0000 O   0  0
   -4.4859  -10.0034    0.0000 O   0  0
   -4.4935   -9.1783    0.0000 C   0  0
   -5.2118   -8.7724    0.0000 C   0  0
   -3.7829   -8.7593    0.0000 C   0  0
   -4.4171  -12.5538    0.0000 C   0  0
   -4.1584  -13.3372    0.0000 C   0  0
   -3.3333  -13.3334    0.0000 C   0  0
   -3.0821  -12.5475    0.0000 S   0  0
   -2.8452  -13.9985    0.0000 C   0  0
   -3.1810  -14.7530    0.0000 C   0  0
   -2.6937  -15.4178    0.0000 C   0  0
   -1.8726  -15.3280    0.0000 C   0  0
   -1.5414  -14.5678    0.0000 C   0  0
   -2.0308  -13.9062    0.0000 C   0  0
   -1.3837  -15.9926    0.0000 O   0  0
   -1.7147  -16.7483    0.0000 C   0  0
  6  7  1  0
 12 14  1  0
  1 15  2  0
  2  4  2  0
  7  8  1  0
  7  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  1  1  0
  2  5  2  0
 17 19  1  0
  8 10  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
  3 11  1  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
 22 25  1  0
 12 13  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00105>
5.92081875395237

$$$$

          11280715092D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    6.2292   -2.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6417   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -2.3875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1042   -4.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -2.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6292   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -5.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 16  1  0     0  0
 12 15  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 10  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 21  1  0     0  0
 20  5  1  0     0  0
 21 23  1  0     0  0
 22  6  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 30  2  0     0  0
 33 29  1  0     0  0
 34 32  1  0     0  0
 24 21  2  0     0  0
 12  4  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.23582386760967

><pIC50 value against TTDC00105>
6.39902710431325

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.45593195564972

><pIC50 value against TTDC00105>
7.45593195564972

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  4  5  1  6     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 13  1  0     0  0
 12 10  2  0     0  0
 13  6  1  0     0  0
 14  1  2  0     0  0
  6 15  1  1     0  0
 16  9  2  0     0  0
 17 11  2  0     0  0
 18  9  1  0     0  0
 19 11  1  0     0  0
 20  2  1  0     0  0
 21 19  1  0     0  0
 22 10  1  0     0  0
 23 15  1  0     0  0
 24 12  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
  7 12  1  0     0  0
 24 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00105>
5.44369749923271

$$$$

          11280715252D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -1.5458   -0.9792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.7000    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0875   -1.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5667   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5750   -2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -1.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1667   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.4792    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1500   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  6     0  0
  7  9  1  1     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14 19  2  0     0  0
 15  9  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 22  2  0     0  0
 19 23  1  0     0  0
 12 20  1  6     0  0
 21  9  1  0     0  0
 22 24  1  0     0  0
 23 24  2  0     0  0
 24 28  1  0     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 17  2  0     0  0
 30 17  1  0     0  0
 31 26  2  0     0  0
 32 25  2  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
  4  5  2  0     0  0
 12 16  1  0     0  0
 31 32  1  0     0  0
 18 14  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00105>
7.58502665202918

$$$$

          11280715322D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
    3.2167   -1.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2167   -1.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7375   -1.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8750   -3.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.1125    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  1  0     0  0
  3  5  1  6     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  7  8  1  1     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16 24  1  0     0  0
 17 19  2  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 13  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
  7  5  1  0     0  0
 17 18  1  0     0  0
 16 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00105>
7.85387196432176

$$$$

          11280715172D 1   1.00000     0.00000     0

 42 44  0     0  0            999 V2000
    2.3167   -3.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167   -3.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4167   -3.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7167   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1333   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -4.5042    0.0000 S   0  0  0  0  0  0           0  0  0
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   -0.6583    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7958   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12 15  2  0     0  0
 13  4  1  0     0  0
 14 21  2  0     0  0
 15 22  1  0     0  0
 16  7  2  0     0  0
 17 23  1  0     0  0
 18  3  1  0     0  0
 19  6  2  0     0  0
 20  6  1  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 10  1  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 20  2  0     0  0
 27 33  1  0     0  0
 28 13  1  0     0  0
 29 14  1  0     0  0
 30 15  1  0     0  0
 31 24  1  0     0  0
 32 34  1  0     0  0
 33 18  1  0     0  0
 34 27  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 31  1  0     0  0
 38 32  2  0     0  0
 39 32  1  0     0  0
 40 39  2  0     0  0
 41 38  1  0     0  0
 42 40  1  0     0  0
 24 25  2  0     0  0
 12 14  1  0     0  0
 42 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00105>
8.32790214206428

$$$$

          11280715382D 1   1.00000     0.00000     0

 48 51  0     1  0            999 V2000
    0.3250   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -4.8167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2708   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -4.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1000   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -4.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3500   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -4.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7750   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -6.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9167   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7750   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7750   -3.7417    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  7  1  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 15 11  1  6     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14  1  2  0     0  0
 15 34  1  0     0  0
 16  5  2  0     0  0
 17  4  2  0     0  0
 18 11  2  0     0  0
  7 19  1  6     0  0
 12 20  1  1     0  0
 21 10  1  0     0  0
 22 11  1  0     0  0
 23  2  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 26 29  2  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31  3  2  0     0  0
 32  8  2  0     0  0
 33 19  1  0     0  0
 34 39  1  0     0  0
 35 26  1  0     0  0
 36 21  2  0     0  0
 37 21  1  0     0  0
 38 23  1  0     0  0
 39 38  1  0     0  0
 40 35  1  0     0  0
 41 33  1  0     0  0
 42 33  1  0     0  0
 43 31  1  0     0  0
 44 43  2  0     0  0
 45 40  1  0     0  0
 46 37  2  0     0  0
 47 36  1  0     0  0
 48 46  1  0     0  0
  9  8  1  0     0  0
 44 32  1  0     0  0
 30 26  1  0     0  0
 48 47  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.24412514432751

><pIC50 value against TTDC00105>
9.44369749923271

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.4792   -4.9417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -5.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7292   -6.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1042   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -4.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -7.6417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2667   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625   -5.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -7.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 21  1  0     0  0
 16 18  2  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 10  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24  9  1  0     0  0
 25 15  1  0     0  0
 26 20  1  0     0  0
 17 16  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.45593195564972

><pIC50 value against TTDC00105>
9.15490195998574

$$$$

          05140812122D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -4.2830   -8.2765    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5666   -7.8767    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8503   -8.2765    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5666   -7.0816    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1339   -7.8767    0.0000 S   0  0  3  0  0  0           0  0  0
   -4.9994   -7.8767    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4246   -7.4723    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7154   -8.5671    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5512   -7.1900    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7199   -7.8865    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0127   -7.4856    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0041   -6.6688    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7088   -6.2545    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4221   -6.6571    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7136   -6.2610    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4263   -6.6830    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1459   -6.2767    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1541   -5.4486    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4364   -5.0286    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7198   -5.4373    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8690   -5.0412    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5824   -5.4622    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3015   -5.0549    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3084   -4.2268    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5903   -3.8078    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8742   -4.2174    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4412   -4.2015    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1598   -3.7919    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  2  4  2  0     0  0
  5  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  5  9  2  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
  3  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
  1  6  1  0     0  0
 21 22  2  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
  5  7  1  0     0  0
 23 24  2  0     0  0
  7 14  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
 11 12  1  0     0  0
 19 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.3585258894959

><pIC50 value against TTDC00105>
6.3767507096021

$$$$

          11280715342D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    0.7750  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -10.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -10.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2917  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7750   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -11.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7750   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8167  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7750   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833  -11.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -11.4542    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  1  1  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7 16  2  0     0  0
  8 14  1  0     0  0
  4  9  1  6     0  0
 10 21  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  1  2  0     0  0
 14 11  1  0     0  0
 15  3  2  0     0  0
 16 22  1  0     0  0
 17  8  2  0     0  0
 18  6  1  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 22  2  0     0  0
 22 31  1  0     0  0
 23 20  1  0     0  0
 24  7  1  0     0  0
 25 26  1  0     0  0
 11 26  1  1     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 12 30  1  6     0  0
 31 25  1  0     0  0
 32 18  2  0     0  0
 33 18  1  0     0  0
 34 19  1  0     0  0
 35 19  2  0     0  0
 36 24  1  0     0  0
 37 34  2  0     0  0
 38 35  1  0     0  0
 39 32  1  0     0  0
 40 33  2  0     0  0
 41 40  1  0     0  0
 42 38  2  0     0  0
 37 42  1  0     0  0
  7  6  1  0     0  0
 39 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.16749108729376

><pIC50 value against TTDC00105>
6.34678748622466

$$$$

  SciTegic12201110432D

 35 36  0  0  0  0            999 V2000
   -2.5612   -1.0715    0.0000 C   0  0
   -1.9375   -1.6116    0.0000 C   0  0  2  0  0  0
   -2.0934   -2.4218    0.0000 C   0  0
   -1.4698   -2.9619    0.0000 O   0  0
   -2.8730   -2.6918    0.0000 O   0  0
   -1.1580   -1.3416    0.0000 N   0  0
   -1.0021   -0.5315    0.0000 C   0  0  1  0  0  0
   -1.6257    0.0086    0.0000 C   0  0
   -2.4053   -0.2614    0.0000 C   0  0
   -3.0289    0.2787    0.0000 C   0  0
   -3.8085    0.0086    0.0000 C   0  0
   -4.4321    0.5487    0.0000 C   0  0
   -4.2762    1.3589    0.0000 C   0  0
   -3.4966    1.6289    0.0000 C   0  0
   -2.8730    1.0888    0.0000 C   0  0
   -0.2225   -0.2614    0.0000 C   0  0
   -0.0666    0.5487    0.0000 O   0  0
    0.4011   -0.8015    0.0000 N   0  0
    1.1807   -0.5315    0.0000 C   0  0  1  0  0  0
    1.8043   -1.0715    0.0000 C   0  0
    2.5839   -0.8015    0.0000 C   0  0
    3.2075   -1.3416    0.0000 C   0  0
    3.9871   -1.0715    0.0000 N   0  0
    4.6107   -1.6116    0.0000 C   0  0
    5.3902   -1.3416    0.0000 N   0  0
    4.4548   -2.4218    0.0000 N   0  0
    1.3366    0.2787    0.0000 C   0  0
    2.1161    0.5487    0.0000 O   0  0
    0.7129    0.8188    0.0000 N   0  0
    0.8688    1.6289    0.0000 C   0  0
    0.2452    2.1690    0.0000 C   0  0
    0.4011    2.9791    0.0000 C   0  0
    1.1807    3.2492    0.0000 C   0  0
    1.8043    2.7091    0.0000 C   0  0
    1.6484    1.8989    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  2  6  1  0
  3  4  2  0
  3  5  1  0
  7  6  1  1
  7  8  1  0
 16  7  1  0
  8  9  1  0
 10  9  1  0
 10 11  2  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 19 27  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  0
 24 25  1  0
 24 26  2  0
 27 28  2  0
 27 29  1  0
 30 29  1  0
 30 31  2  0
 30 35  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
M  END

><pIC50 value against TTDC00104>
6.67778070526608

><pIC50 value against TTDC00105>
6.63827216398241

$$$$

  Mrv0541 04051115152D          

 21 22  0  0  0  0            999 V2000
    2.8008   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584    0.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    1.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -2.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  3  0  0  0  0
  1 20  1  0  0  0  0
  1  9  2  0  0  0  0
  2  1  1  0  0  0  0
  9 11  1  0  0  0  0
  3  2  2  0  0  0  0
  4 11  2  0  0  0  0
  4  3  1  0  0  0  0
 19  4  1  0  0  0  0
  7 19  2  0  0  0  0
 19  6  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  2  0  0  0  0
 10  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 18  1  0  0  0  0
 13 18  1  0  0  0  0
 15 17  1  0  0  0  0
 14 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDC00105>
7.60205999132796

$$$$

          11280715012D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.1500   -4.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4292   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2875   -6.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1917   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -6.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7167   -4.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6125   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -1.6417    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  7  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 21  1  0     0  0
 16 15  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 18  1  0     0  0
 21 19  2  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24  6  1  0     0  0
 25  4  1  0     0  0
 26 29  1  0     0  0
 27 25  1  0     0  0
 28 22  1  0     0  0
 29 23  2  0     0  0
 30 33  1  0     0  0
 31  8  1  0     0  0
 32 26  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 20 15  2  0     0  0
  7 30  1  0     0  0
 28 26  2  0     0  0
 27 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00105>
6.38721614328026

$$$$

          11280715312D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.7292   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7292   -2.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -3.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9792   -4.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0292   -3.5875    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6792   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  3  7  1  6     0  0
  5  8  1  1     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 16  1  0     0  0
 24  8  1  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
  5  7  1  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00105>
8

$$$$

          11280715102D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.0792   -4.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4875   -4.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7750   -4.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17  3  1  0     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 23  2  0     0  0
 13 15  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00105>
7.06550154875643

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    8.0087  -13.0696    0.0000 N   0  0
    8.3008  -13.8407    0.0000 N   0  0
    9.1250  -13.8043    0.0000 C   0  0
    9.3451  -13.0092    0.0000 N   0  0
    8.6569  -12.5543    0.0000 N   0  0
    9.5870  -14.4879    0.0000 C   0  0
    9.2242  -15.2294    0.0000 C   0  0
    9.6855  -15.9124    0.0000 C   0  0
   10.5094  -15.8543    0.0000 C   0  0
   10.8697  -15.1074    0.0000 C   0  0
   10.4062  -14.4275    0.0000 C   0  0
   10.9724  -16.5372    0.0000 O   0  0
   10.6125  -17.2796    0.0000 C   0  0
    0.8625  -12.3041    0.0000 C   0  0
    0.8625  -13.1291    0.0000 C   0  0
    1.5745  -13.5375    0.0000 O   0  0
    2.2865  -13.1291    0.0000 C   0  0
    2.2865  -12.3041    0.0000 C   0  0
    1.5745  -11.8875    0.0000 C   0  0
    0.8351  -11.5014    0.0000 C   0  0
    0.1393  -11.9447    0.0000 N   0  0
    0.7992  -10.6772    0.0000 O   0  0
   -0.5925  -11.5636    0.0000 O   0  0
    2.2833  -11.4708    0.0000 S   0  0
    3.0010  -11.8777    0.0000 C   0  0
    2.6917  -10.7541    0.0000 O   0  0
    1.6958  -10.8833    0.0000 O   0  0
    3.0037  -12.7011    0.0000 C   0  0
    3.7205  -13.1079    0.0000 C   0  0
    4.4327  -12.6897    0.0000 C   0  0
    4.4236  -11.8605    0.0000 C   0  0
    3.7062  -11.4574    0.0000 C   0  0
    5.1509  -13.0957    0.0000 O   0  0
    5.8616  -12.6766    0.0000 C   0  0
    6.5798  -13.0826    0.0000 C   0  0
    7.2905  -12.6636    0.0000 C   0  0
   11.0755  -17.9625    0.0000 F   0  0
    9.7896  -17.3391    0.0000 F   0  0
   10.1958  -17.9917    0.0000 F   0  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
 30 31  1  0
 20 22  2  0
 31 32  2  0
 32 25  1  0
 15 16  1  0
 30 33  1  0
 21 23  1  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
 19 24  1  0
 35 36  1  0
 17 18  1  0
 24 25  1  0
 18 19  1  0
 24 26  2  0
 24 27  2  0
 19 20  1  0
 25 28  2  0
 14 15  1  0
 28 29  1  0
 20 21  1  0
 29 30  2  0
 14 19  1  0
 36  1  1  0
  7  8  1  0
 13 37  1  0
  8  9  2  0
 13 38  1  0
  9 10  1  0
 13 39  1  0
M  END

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDC00105>
7.55284196865778

$$$$

          11280715202D 1   1.00000     0.00000     0

 44 46  0     1  0            999 V2000
    7.1167   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1625   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0792   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5625   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5625   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.6792   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -6.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -7.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0417   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -7.7542    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  3  1  0     0  0
  5  9  1  0     0  0
  6 18  1  0     0  0
  7  2  1  0     0  0
 10  8  1  6     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
  4 15  1  6     0  0
 16  6  1  0     0  0
  9 17  1  1     0  0
 18 27  1  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 23 15  1  0     0  0
 24 10  1  0     0  0
 25 16  2  0     0  0
 26 16  1  0     0  0
 27 33  1  0     0  0
 28 19  2  0     0  0
 29 19  1  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
 33 32  1  0     0  0
 34 23  1  0     0  0
 35 23  1  0     0  0
 36 25  1  0     0  0
 37 26  2  0     0  0
 38 28  1  0     0  0
 39 29  2  0     0  0
 40 30  1  0     0  0
 41 31  2  0     0  0
 42 41  1  0     0  0
 43 39  1  0     0  0
 44 37  1  0     0  0
 42 40  2  0     0  0
 43 38  2  0     0  0
 44 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00105>
7.49485002168009

$$$$

          11280714442D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5292   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10 11  1  0     0  0
 11 23  2  0     0  0
 12  2  2  0     0  0
 13 17  1  0     0  0
 14  4  2  0     0  0
 15  5  2  0     0  0
 16 10  2  0     0  0
 17 18  2  0     0  0
 18 10  1  0     0  0
 19 16  1  0     0  0
  6 20  1  1     0  0
 21  4  1  0     0  0
 22 13  1  0     0  0
 23 29  1  0     0  0
 24 28  2  0     0  0
 25  5  1  0     0  0
 26 27  1  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
 29 26  2  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 22  2  0     0  0
 35 22  1  0     0  0
 36 21  1  0     0  0
 37 33  1  0     0  0
 38 37  1  0     0  0
 39 38  1  0     0  0
 40 35  2  0     0  0
 41 34  1  0     0  0
 42 40  1  0     0  0
 11 24  1  0     0  0
 13 19  2  0     0  0
 42 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.07572071393812

><pIC50 value against TTDC00105>
7.4089353929735

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     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 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20  5  1  0     0  0
 21 19  1  0     0  0
 22 19  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 28 27  1  0     0  0
 24 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDC00105>
5.22184874961636

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.0042   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -6.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1542   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -6.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6500   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7250   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 18  1  0     0  0
 16 17  1  0     0  0
  6 17  1  1     0  0
 18 16  1  0     0  0
 19 15  1  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 23  2  0     0  0
 28 25  1  0     0  0
 28 26  1  0     0  0
 27 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.9100948885606

><pIC50 value against TTDC00105>
5.50584540598156

$$$$

          11280714442D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
 11  5  1  6     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
  3 10  1  6     0  0
 11  9  1  0     0  0
 12 22  1  0     0  0
 13  8  2  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
  7 18  1  1     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
 21  4  1  0     0  0
 22 28  2  0     0  0
 23 27  1  0     0  0
 24  5  1  0     0  0
 25 26  1  0     0  0
 26 18  1  0     0  0
 27 25  2  0     0  0
 28 25  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 11  1  0     0  0
 33 13  1  0     0  0
 34 21  1  0     0  0
 35 19  1  0     0  0
 36 32  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
 39 33  2  0     0  0
 40 35  2  0     0  0
 12 23  2  0     0  0
 19 13  1  0     0  0
 40 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.09691001300806

><pIC50 value against TTDC00105>
6.92081875395237

$$$$

          11280714482D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
    3.0917    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2875    1.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917    0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4875    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    2.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7750    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -5.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0625    0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1750   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  4  5  1  6     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12  7  1  0     0  0
 13 21  1  0     0  0
 14 11  1  0     0  0
 15 25  1  0     0  0
 16 15  1  0     0  0
 17 10  1  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 14  2  0     0  0
 21 19  2  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 22  2  0     0  0
  4  6  1  0     0  0
 23 13  2  0     0  0
 24 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.55284196865778

><pIC50 value against TTDC00105>
5.86012091359876

$$$$

          11280715202D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
   -2.5333    2.0333    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0875    2.0208    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8125    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2500    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583    2.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3708    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2458    0.7875    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8208    0.7875    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2500    3.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9708    2.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.9792    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.9708    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  1  3  1  1     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 18  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19 15  1  0     0  0
 20 29  2  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 19  1  0     0  0
 28 19  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
  8 11  1  0     0  0
 24 23  1  0     0  0
 18 22  2  0     0  0
 20 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.58502665202918

><pIC50 value against TTDC00105>
8.3767507096021

$$$$

          11280715082D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    1.4167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -3.0792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0125   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.6667    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7250   -2.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4167   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.8708    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.7167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.8417    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12 17  2  0     0  0
 13  7  2  0     0  0
  4 14  1  6     0  0
  8 15  1  1     0  0
 16 23  2  0     0  0
 17 24  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 22  1  0     0  0
 21 12  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 20  2  0     0  0
 25 14  1  0     0  0
 26  9  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 18  2  0     0  0
 30 18  1  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 16 12  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.88605664769316

><pIC50 value against TTDC00105>
6.74472749489669

$$$$

          11280714552D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    1.6417   -4.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -5.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -5.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -6.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -5.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -6.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  5  2  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12 13  2  0     0  0
 13 10  1  0     0  0
 14  9  2  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17  2  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 14 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00105>
6.3936186348894

$$$$

          11280715052D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  6     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 10  2  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 11 17  1  1     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 19  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27 24  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
  6 12  1  0     0  0
 25 31  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
7.36653154442041

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
    7.0030  -25.0753    0.0000 C   0  0
    6.2868  -25.4867    0.0000 C   0  0
    6.2850  -26.3081    0.0000 C   0  0
    6.9977  -26.7243    0.0000 N   0  0
    7.7139  -26.3129    0.0000 C   0  0
    7.7174  -25.4853    0.0000 C   0  0
    7.7173  -24.6626    0.0000 S   0  0
    8.1297  -23.9481    0.0000 O   0  0
    7.3047  -23.9483    0.0000 O   0  0
    8.4319  -25.0750    0.0000 C   0  0
    8.4307  -25.9023    0.0000 C   0  0
    9.1456  -26.3152    0.0000 C   0  0
    9.8620  -25.9019    0.0000 C   0  0
    9.8591  -25.0713    0.0000 C   0  0
    9.1438  -24.6622    0.0000 C   0  0
   10.5771  -26.3132    0.0000 O   0  0
    6.2884  -24.6630    0.0000 C   0  0
    6.2882  -23.8380    0.0000 O   0  0
    5.5740  -25.0756    0.0000 N   0  0
    4.8594  -24.6633    0.0000 O   0  0
   11.2909  -25.8996    0.0000 C   0  0
   12.0027  -26.3114    0.0000 C   0  0
   12.7160  -25.8985    0.0000 C   0  0
   12.7152  -25.0726    0.0000 C   0  0
   11.9950  -24.6614    0.0000 C   0  0
   11.2847  -25.0767    0.0000 C   0  0
    6.9948  -27.5493    0.0000 C   0  0
    7.7076  -27.9603    0.0000 C   0  0
   13.4285  -24.6580    0.0000 C   0  0
   14.1441  -25.0685    0.0000 C   0  0
   13.4261  -23.8330    0.0000 C   0  0
    6.2797  -27.9608    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 24 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 27 32  1  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.64781748188864

$$$$

          05140812122D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    8.1693  -14.7580    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8856  -14.3582    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6018  -14.7580    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8856  -13.5634    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3180  -14.3582    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4530  -14.3582    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0272  -13.9540    0.0000 N   0  0  3  0  0  0           0  0  0
   10.7365  -15.0487    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9007  -13.6718    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7317  -14.3682    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4387  -13.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4475  -13.1507    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7428  -12.7365    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0296  -13.1390    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1649  -12.7430    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8776  -13.1648    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5971  -12.7586    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6051  -11.9307    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8877  -11.5107    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1712  -11.9194    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3200  -11.5234    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0333  -11.9442    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7522  -11.5371    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7592  -10.7091    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0412  -10.2901    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3251  -10.6998    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8925  -10.6837    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4650  -11.9565    0.0000 O   0  0  0  0  0  0           0  0  0
   17.4581  -12.7836    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  5  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  5  9  2  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
  3  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
  1  6  1  0     0  0
 21 22  2  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
  5  7  1  0     0  0
 23 24  2  0     0  0
  7 14  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
 11 12  1  0     0  0
 19 27  1  0     0  0
 12 13  2  0     0  0
 23 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.65364702554936

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

          11280714562D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 13  2  0     0  0
  9  4  2  0     0  0
 10  5  1  0     0  0
 11  5  2  0     0  0
  3 12  1  1     0  0
 13 11  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16  4  1  0     0  0
 17 15  1  0     0  0
 18 15  2  0     0  0
 19 12  1  0     0  0
 20 12  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
  8 14  1  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00105>
7.42021640338319

$$$$

          11280715342D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    6.8292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2750   -4.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8292   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9875   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0750   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -5.6667    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 25  1  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
  8 20  1  1     0  0
  9 21  1  1     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 18  1  0     0  0
 26 14  1  0     0  0
 27 14  2  0     0  0
 28 17  1  0     0  0
 29 17  2  0     0  0
 30 19  1  0     0  0
 31 26  2  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 29  1  0     0  0
 35 34  2  0     0  0
 36 32  2  0     0  0
 31 36  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00105>
7.65757731917779

$$$$

          11280715182D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    4.1292    0.7333    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5292    0.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292    0.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5167   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -0.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -0.4417    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3667   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    3.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042    1.1708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3417   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15 24  1  0     0  0
 16 19  2  0     0  0
 17 14  1  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 31  1  0     0  0
 21 30  1  0     0  0
 22 10  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 17  1  0     0  0
 28 16  1  0     0  0
 29  8  1  0     0  0
 30 11  1  0     0  0
 31 21  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 36 29  1  0     0  0
 37 33  2  0     0  0
 38 32  1  0     0  0
 39 37  1  0     0  0
 16 18  1  0     0  0
 15 23  2  0     0  0
 39 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
7.53760200210104

$$$$

          11280715252D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.2083   -1.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9583   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1250   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7958   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -2.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5875   -2.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2542   -2.0042    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.2792    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3708   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3375   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.2208   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1375    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8  9  1  1     0  0
  9  1  1  0     0  0
  6 10  1  6     0  0
 11  5  2  0     0  0
  7 12  1  1     0  0
 13  3  2  0     0  0
 14 15  1  0     0  0
 15  8  1  0     0  0
 16 20  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 28  2  0     0  0
 21 27  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 10  1  0     0  0
 25 29  1  0     0  0
 26  5  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 25  1  0     0  0
 32 11  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 11  4  1  0     0  0
  7 14  1  0     0  0
 34 32  2  0     0  0
 21 16  2  0     0  0
 30 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.12901118623942

><pIC50 value against TTDC00105>
8.2839966563652

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00104>
9.38721614328026

><pIC50 value against TTDC00105>
8.61978875828839

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    2.2417   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -7.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9042   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2667   -8.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0042   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3667   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3667   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0375   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -8.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8500   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5625   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5625   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10 14  1  0     0  0
 11  5  1  0     0  0
 14 12  1  6     0  0
 13 10  1  0     0  0
 14 29  1  0     0  0
 15  1  2  0     0  0
 16  5  2  0     0  0
 17  4  2  0     0  0
 18 12  2  0     0  0
  7 19  1  6     0  0
 13 20  1  1     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23  2  1  0     0  0
 24 20  1  0     0  0
 25 24  1  0     0  0
 26  3  1  0     0  0
 27  8  1  0     0  0
 28 19  1  0     0  0
 29 35  1  0     0  0
 30 21  1  0     0  0
 31 21  2  0     0  0
 32 25  1  0     0  0
 33 25  2  0     0  0
 34 23  1  0     0  0
 35 34  1  0     0  0
 36 28  1  0     0  0
 37 28  1  0     0  0
 38 26  2  0     0  0
 39 38  1  0     0  0
 40 31  1  0     0  0
 41 30  2  0     0  0
 42 33  1  0     0  0
 43 32  2  0     0  0
 44 40  2  0     0  0
 45 42  2  0     0  0
  9  8  1  0     0  0
 39 27  2  0     0  0
 45 43  1  0     0  0
 44 41  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

          11280715312D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    0.4250   -3.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4250   -2.7875    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0583   -3.7375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9125   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -4.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0792   -4.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9417   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9417   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  3  5  1  6     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  7  8  1  1     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16 17  2  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 24  1  0     0  0
  7  5  1  0     0  0
 16 18  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8.09691001300806

$$$$

          11280715102D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    3.9250   -3.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3292   -2.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6167   -3.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9042   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6125   -4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1292   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 17  2  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 19  1  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 27 25  2  0     0  0
 14 16  1  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00105>
7.03621217265444

$$$$

          11280714482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.37161106994969

><pIC50 value against TTDC00105>
8.35654732351381

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    4.4167   -4.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2542   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -3.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8917   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3542   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -4.3500    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.7167   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6500   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9 15  1  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
  3 14  1  1     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 14  1  0     0  0
 25 14  1  0     0  0
 16  9  2  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.34678748622466

><pIC50 value against TTDC00105>
6.09151498112135

$$$$

          11280714562D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    2.9917   -3.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7042   -3.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4167   -3.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1375   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -1.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    6.5667   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -5.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -3.1292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 15  2  0     0  0
 15 13  1  0     0  0
 16 12  2  0     0  0
 17 22  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20 23  1  0     0  0
 21  8  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  3 32  1  6     0  0
 16 14  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
9.15490195998574

$$$$

          11280715052D 1   1.00000     0.00000     0

 23 22  0     1  0            999 V2000
    5.0542   -2.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -2.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -1.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -3.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  1  8  1  1     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  7  2  0     0  0
 12  4  1  0     0  0
  6 13  1  1     0  0
 14  7  1  0     0  0
  5 15  1  6     0  0
 16 12  1  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 18  1  0     0  0
 21 17  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.32790214206428

><pIC50 value against TTDC00105>
7.88605664769316

$$$$

          11280715072D 1   1.00000     0.00000     0

 47 49  0     1  0            999 V2000
   12.6375   -3.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3500   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6292   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
   13.3500   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5 20  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 24  1  0     0  0
 10 13  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  9  1  0     0  0
  4 16  1  6     0  0
 17  5  2  0     0  0
 18  9  2  0     0  0
 19 10  2  0     0  0
 20 25  1  0     0  0
 21  6  2  0     0  0
 22  6  1  0     0  0
 23 10  1  0     0  0
 24 36  1  0     0  0
 25 15  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 29 41  1  0     0  0
 30 33  1  0     0  0
 31 23  1  0     0  0
 32 34  1  0     0  0
 33 35  2  0     0  0
 34 29  2  0     0  0
 35 29  1  0     0  0
 36 40  1  0     0  0
 37 16  1  0     0  0
 38 39  1  0     0  0
 11 39  1  1     0  0
 40 28  1  0     0  0
 41 38  1  0     0  0
 42 30  1  0     0  0
 43 37  1  0     0  0
 44 37  1  0     0  0
 45 44  1  0     0  0
 46 43  1  0     0  0
 47 45  1  0     0  0
 26 28  2  0     0  0
 47 46  1  0     0  0
 30 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
8.52578373592375

$$$$

          11280714452D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    3.1667   -2.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1667   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4542   -3.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7417   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7417   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 14  1  0     0  0
  6  1  1  0     0  0
  7  5  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13 15  1  0     0  0
 14  3  1  0     0  0
 15 19  1  0     0  0
 16  7  1  0     0  0
 17  4  1  0     0  0
 18 11  1  0     0  0
 19 12  2  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 16  2  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 21  2  0     0  0
 29 25  2  0     0  0
 30 27  1  0     0  0
 18 15  2  0     0  0
 26 30  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.82973828460504

><pIC50 value against TTDC00105>
5.34103515733556

$$$$

          11280714582D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    6.3125   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3417   -1.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7375   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.9833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
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M  END

><pIC50 value against TTDC00104>
6.60380065290426

><pIC50 value against TTDC00105>
5.61978875828839

$$$$

  Mrv0541 04051115152D          

 34 36  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
7.74472749489669

$$$$

          11280714442D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00105>
8

$$$$

          11280714562D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
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 10  4  2  0     0  0
 11  5  1  0     0  0
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 14  9  2  0     0  0
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 16  2  1  0     0  0
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 25 22  1  0     0  0
 26 24  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.35654732351381

><pIC50 value against TTDC00105>
6.22184874961636

$$$$

          11280715242D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
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 24 10  1  0     0  0
 25 31  1  0     0  0
 26 25  1  0     0  0
 27  5  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 22  1  0     0  0
 31 23  2  0     0  0
 32 11  1  0     0  0
 33 26  1  0     0  0
 34 27  2  0     0  0
 35 34  1  0     0  0
 11  4  1  0     0  0
  7 14  1  0     0  0
 35 32  2  0     0  0
 17 20  1  0     0  0
 30 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00105>
7.67778070526608

$$$$

          11280715032D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
   -0.0625    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833    0.6750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9792    0.3875    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1000    0.3708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6208    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5875    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1375    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1833   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    0.7083    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3333   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0958   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    1.7958    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6208   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13 26  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 28  1  0     0  0
 19 21  1  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 14  1  0     0  0
  5 24  1  6     0  0
 25  9  1  0     0  0
 26 33  1  0     0  0
 27 15  1  0     0  0
 28 27  1  0     0  0
 29 18  1  0     0  0
 30 25  1  0     0  0
 31 25  1  0     0  0
 32 24  1  0     0  0
 33 32  1  0     0  0
 16 19  2  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.42021640338319

><pIC50 value against TTDC00105>
8.3767507096021

$$$$

          11280715072D 1   1.00000     0.00000     0

 47 49  0     1  0            999 V2000
   11.2042   -5.2417    0.0000 S   0  0  3  0  0  0           0  0  0
   11.8750   -5.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9667   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1167   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2042   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6292   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7875   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
   13.2917   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4500   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    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  5  1  0     0  0
  5  6  1  0     0  0
  6 20  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 13  1  0     0  0
 10 25  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13 12  1  0     0  0
 14  3  2  0     0  0
 15 10  1  0     0  0
  5 16  1  6     0  0
 17  6  2  0     0  0
 18 10  2  0     0  0
 19  9  2  0     0  0
 20 26  1  0     0  0
 21 37  1  0     0  0
 22  9  1  0     0  0
 23  2  1  0     0  0
 24  2  1  0     0  0
 25 40  1  0     0  0
 26 15  1  0     0  0
 27 11  1  0     0  0
 28 41  1  0     0  0
 29 32  2  0     0  0
 30 22  1  0     0  0
 31 33  2  0     0  0
 32 34  1  0     0  0
 33 28  1  0     0  0
 34 28  2  0     0  0
 35 16  1  0     0  0
 36 23  1  0     0  0
 37 24  1  0     0  0
 38 39  1  0     0  0
 12 39  1  1     0  0
 40 27  1  0     0  0
 41 38  1  0     0  0
 42 29  1  0     0  0
 43 35  1  0     0  0
 44 35  1  0     0  0
 45 44  1  0     0  0
 46 43  1  0     0  0
 47 45  1  0     0  0
 36 21  1  0     0  0
 47 46  1  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
8.56066730616974

$$$$

          11280714442D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    5.0542    1.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8875    1.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4750    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -6.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4750   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -7.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6250   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -6.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4750   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -8.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3375   -6.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4750   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -8.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6250   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -7.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4750   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 15 10  1  6     0  0
 11 25  1  1     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
  8 14  1  6     0  0
 15 13  1  0     0  0
 16 24  1  0     0  0
 17 16  1  0     0  0
 18  7  2  0     0  0
 19  9  2  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 31  1  0     0  0
 26  9  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 10  1  0     0  0
 30 32  1  0     0  0
 31 30  1  0     0  0
 32 28  2  0     0  0
 33 27  1  0     0  0
 34 14  1  0     0  0
 35 14  1  0     0  0
 36 14  1  0     0  0
 37 15  1  0     0  0
 38 26  1  0     0  0
 39 37  1  0     0  0
 40 39  1  0     0  0
 41 40  1  0     0  0
  6  4  2  0     0  0
 16 23  2  0     0  0
 30 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.74472749489669

><pIC50 value against TTDC00105>
6.45593195564972

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    5.2917   -2.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5042   -3.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9167   -4.1125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1000   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4500   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0125   -5.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3125   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -2.0792    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
   10.2667   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8667   -4.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7667   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8667   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 19  1  0     0  0
 19 23  2  0     0  0
 20 18  1  0     0  0
 21 28  2  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 14  1  0     0  0
 26 20  1  0     0  0
 27 20  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 15  1  0     0  0
 31 15  1  0     0  0
 32 15  1  0     0  0
 19 22  1  0     0  0
  6  7  1  0     0  0
 21 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
9

$$$$

          11280714522D 1   1.00000     0.00000     0

 44 48  0     1  0            999 V2000
    5.7667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -1.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5542   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.8042    0.0000 P   0  0  3  0  0  0           0  0  0
    4.3417   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -2.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -1.7917    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7667   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0958   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.5667    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.8000   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  9  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8 14  1  0     0  0
  9 10  1  0     0  0
 10 13  1  6     0  0
 11 10  1  0     0  0
 12 15  1  0     0  0
 13  1  1  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 12  2  0     0  0
  5 20  1  1     0  0
 21  8  2  0     0  0
 22  4  2  0     0  0
 23 11  2  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26  8  1  0     0  0
 27 15  2  0     0  0
 28  2  1  0     0  0
 29  7  1  0     0  0
 30  6  1  0     0  0
 31 18  1  0     0  0
 32 20  1  0     0  0
 33 19  1  0     0  0
 34 24  1  0     0  0
 35 28  1  0     0  0
 36 32  1  0     0  0
 37 32  1  0     0  0
 38 30  2  0     0  0
 39 38  1  0     0  0
 40 31  1  0     0  0
 41 33  2  0     0  0
 42 34  2  0     0  0
 43 44  1  0     0  0
 44 35  1  0     0  0
  2  7  1  0     0  0
 29 39  2  0     0  0
 43 40  1  0     0  0
 24 19  1  0     0  0
 42 41  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00105>
6.09366495819491

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.4917   -5.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2917   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9250   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8875   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1125   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9000   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9125   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9 12  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  7  1  0     0  0
 13 19  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18 23  1  0     0  0
 19 24  2  0     0  0
 20 15  1  0     0  0
 21 20  1  0     0  0
 22  4  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 16  1  0     0  0
 26  6  1  0     0  0
 27 17  1  0     0  0
 28 17  2  0     0  0
 29 22  2  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 27  2  0     0  0
 33 31  2  0     0  0
  6  5  1  0     0  0
 30 26  2  0     0  0
 18 13  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00105>
7.16115090926274

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  8  2  0     0  0
 11 13  1  0     0  0
 12  2  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20  8  1  0     0  0
 12 21  1  1     0  0
 22 10  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 24  1  0     0  0
 26 20  2  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
  3 10  1  0     0  0
 22 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.24412514432751

><pIC50 value against TTDC00105>
7.38721614328026

$$$$

          11280715172D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    2.2917   -1.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6917   -1.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3917   -2.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1083   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000   -3.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8125   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -2.8542    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5250   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -1.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5042   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10 17  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15  5  2  0     0  0
 16  5  1  0     0  0
 17 24  1  0     0  0
 18 23  2  0     0  0
 19 12  2  0     0  0
 20 22  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 25  1  0     0  0
 24 25  2  0     0  0
 25 31  1  0     0  0
 26 30  1  0     0  0
 27 11  1  0     0  0
 28 20  1  0     0  0
 29  8  1  0     0  0
 30 13  1  0     0  0
 31 26  1  0     0  0
 32 37  1  0     0  0
 33 14  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 36 29  1  0     0  0
 37 33  1  0     0  0
 20 21  2  0     0  0
 10 18  1  0     0  0
 32 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00105>
7.69897000433602

$$$$

          11280714562D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.5750   -3.6250    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3917   -3.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8125   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6375   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5625   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3250   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -3.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -2.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5042   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  9  3  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 21  1  0     0  0
 10  4  2  0     0  0
 11 17  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
  3 16  1  6     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21 23  2  0     0  0
 22 19  2  0     0  0
 23 20  1  0     0  0
 24 13  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 18 11  2  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.4167   -4.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4250   -5.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7500   -6.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9542   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -7.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -7.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7792   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -6.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3750   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15 17  2  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 15  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22  9  1  0     0  0
 23 19  1  0     0  0
 24 14  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 16 15  1  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.61978875828839

><pIC50 value against TTDC00105>
8.14266750356873

$$$$

          11280715072D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    5.3792   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.6125    0.0000 P   0  0  3  0  0  0           0  0  0
    3.9500   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0917   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8042   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -3.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5167   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -3.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -3.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.9333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9292    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.6375    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  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  5  8  1  6     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
  4 11  1  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17 25  2  0     0  0
 18 24  2  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 11  1  0     0  0
 22 18  1  0     0  0
 23 29  2  0     0  0
 24 30  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 26  2  0     0  0
 28 16  2  0     0  0
 29 20  1  0     0  0
 30 20  2  0     0  0
 31 19  1  0     0  0
 32  8  1  0     0  0
 33  8  1  0     0  0
 34  8  1  0     0  0
 35 14  1  0     0  0
 36 31  1  0     0  0
 37 31  2  0     0  0
 38 36  2  0     0  0
 39 37  1  0     0  0
 40 39  2  0     0  0
 18 23  1  0     0  0
 17 27  1  0     0  0
 40 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDC00105>
6.04575749056067

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    7.3042   -8.3625    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3042   -9.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6375   -9.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8500   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042  -10.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -8.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -8.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292  -11.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.6750   -8.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -9.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1125   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -9.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4417  -10.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500  -10.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917  -10.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875  -11.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 15  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24 21  1  0     0  0
 15 17  2  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.56863623584101

><pIC50 value against TTDC00105>
9.15490195998574

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
   -1.9708   -0.7625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2583   -2.0625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2583    0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5458    0.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1667    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9708    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8375   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6833    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7208   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0458    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  1     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  8  2  0     0  0
  7 15  1  1     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 15  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
  4  5  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.99567862621736

><pIC50 value against TTDC00105>
5.66254073870934

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  6  2  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 17  2  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 14  2  0     0  0
 17 15  1  0     0  0
  3 18  1  1     0  0
 19 22  1  0     0  0
 20  5  1  0     0  0
 21  4  1  0     0  0
 22 11  2  0     0  0
 23 19  1  0     0  0
 24 18  1  0     0  0
 25 18  1  0     0  0
 12 16  1  0     0  0
 10 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00105>
7.79588001734407

$$$$

          11280715332D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    5.1667   -3.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4542   -3.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9292   -4.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1042   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6500   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2792   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9125   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0875   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 18  1  0     0  0
 17 11  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 16 19  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  6     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15  3  2  0     0  0
 16  4  2  0     0  0
 10 17  1  1     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 11  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 28  1  0     0  0
  6 11  1  0     0  0
 25 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00105>
6.55284196865778

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    7.3792   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3417   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4542   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8167   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9375   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1792   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -6.2542    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10 17  1  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
  4 14  1  6     0  0
 15 10  2  0     0  0
  8 16  1  1     0  0
 17 22  1  0     0  0
 18  6  1  0     0  0
 19  9  1  0     0  0
 20  7  1  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 24 28  1  0     0  0
 25 10  1  0     0  0
 26 25  1  0     0  0
 27 14  1  0     0  0
 28 26  1  0     0  0
 29 18  2  0     0  0
 30 18  1  0     0  0
 31 23  2  0     0  0
 32 23  1  0     0  0
 33 24  2  0     0  0
 34 24  1  0     0  0
 35 27  1  0     0  0
 36 27  1  0     0  0
 37 32  2  0     0  0
 38 29  1  0     0  0
 39 30  2  0     0  0
 40 33  1  0     0  0
 41 34  2  0     0  0
 42 31  1  0     0  0
 43 41  1  0     0  0
 44 37  1  0     0  0
 45 39  1  0     0  0
 44 42  2  0     0  0
 45 38  2  0     0  0
 43 40  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.11350927482752

><pIC50 value against TTDC00105>
6.56863623584101

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    8.3250   -5.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4042   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9000   -5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5750   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -6.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9917   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.7667    0.0000 C   0  0  2  0  0  0           0  0  0
   11.1167   -5.7750    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4375   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8917   -6.0375    0.0000 S   0  0  0  0  0  0           0  0  0
   16.7917   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2125   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8667   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3625   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1500   -7.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1500   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5167   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1417   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1917   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9625   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9125   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5917   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -7.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2917   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7625   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8042   -2.4917    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  5  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9  8  1  6     0  0
 10  7  1  0     0  0
  7 11  1  1     0  0
 10 12  1  6     0  0
 13 16  3  0     0  0
 14  3  1  0     0  0
 15  2  2  0     0  0
 16 31  1  0     0  0
 17  5  2  0     0  0
 18  6  1  0     0  0
 19  9  1  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 30  2  0     0  0
 23 11  2  0     0  0
 24 14  2  0     0  0
 25 18  2  0     0  0
 26 12  1  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 33  2  0     0  0
 30 34  1  0     0  0
 31 36  1  0     0  0
 32 11  1  0     0  0
 33 26  1  0     0  0
 34 26  2  0     0  0
 35 27  1  0     0  0
 36 28  2  0     0  0
  3  6  1  0     0  0
 10 20  1  0     0  0
 24 25  1  0     0  0
 22 29  1  0     0  0
 35 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
6.98716277529483

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    1.6417   -4.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -5.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.9667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5083   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -6.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  6  2  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 11  2  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19  5  1  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 18  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 23  1  0     0  0
 14 16  1  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00105>
6.52287874528034

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    5.5125   -3.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1125   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -2.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -3.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0167   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -2.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  9  3  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 20  1  0     0  0
 10 16  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
  3 15  1  1     0  0
 16 14  1  0     0  0
 17 13  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 21  4  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 10 17  1  0     0  0
 23 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00105>
8.22184874961636

$$$$

          11280715072D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   11.1542   -4.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0042   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -6.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1542   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1500   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -6.1042    0.0000 C   0  0  1  0  0  0           0  0  0
   11.8667   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4375   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7250   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8667   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5 17  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  2  2  0     0  0
  4 14  1  6     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17 30  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 27  2  0     0  0
 21  9  1  0     0  0
 22 18  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 25 36  1  0     0  0
 26 28  2  0     0  0
 27 29  1  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 35  1  0     0  0
 31 14  1  0     0  0
 32 20  1  0     0  0
 33 34  1  0     0  0
 10 34  1  1     0  0
 35 24  1  0     0  0
 36 33  1  0     0  0
 37 32  1  0     0  0
 38 31  1  0     0  0
 39 31  1  0     0  0
 40 39  1  0     0  0
 41 38  1  0     0  0
 42 40  1  0     0  0
 22 24  2  0     0  0
 42 41  1  0     0  0
 20 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.73754891026957

><pIC50 value against TTDC00105>
5.95467702121334

$$$$

          11280715342D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    0.7750  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625  -10.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -10.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8167  -10.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3458  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -11.4542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3000  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7750   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833  -11.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7750   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8583  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  5  8  1  6     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11  9  1  0     0  0
 12  4  2  0     0  0
 13 20  1  0     0  0
 14  6  1  0     0  0
 15  6  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 22  2  0     0  0
 21 23  2  0     0  0
 22 23  1  0     0  0
 23 30  1  0     0  0
 24 17  1  0     0  0
 25 26  1  0     0  0
  9 26  1  1     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29  8  1  0     0  0
 30 25  1  0     0  0
 31 14  2  0     0  0
 32 14  1  0     0  0
 33 15  2  0     0  0
 34 15  1  0     0  0
 35 18  1  0     0  0
 36 18  2  0     0  0
 37 32  2  0     0  0
 38 31  1  0     0  0
 39 36  1  0     0  0
 40 33  1  0     0  0
 41 34  2  0     0  0
 42 35  2  0     0  0
 43 41  1  0     0  0
 44 39  2  0     0  0
 45 37  1  0     0  0
 40 43  2  0     0  0
 38 45  2  0     0  0
 19 13  2  0     0  0
 42 44  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDC00105>
8.05551732784983

$$$$

          11280715012D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    3.1500   -4.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4292   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0042   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -6.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -6.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10 18  2  0     0  0
 11 13  2  0     0  0
 12 10  1  0     0  0
 13  9  1  0     0  0
 14  4  2  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21  4  1  0     0  0
 22 24  2  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 11  1  0     0  0
 26  5  1  0     0  0
 27 22  1  0     0  0
 28 26  1  0     0  0
 29 28  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 17 10  1  0     0  0
 13 29  1  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00105>
5.90308998699194

$$$$

          11280714552D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.6417   -3.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -3.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -8.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  5  2  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12 13  2  0     0  0
 13 10  1  0     0  0
 14  9  2  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 19  1  0     0  0
 18  2  1  0     0  0
 19 24  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 12 14  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
6.15490195998574

$$$$

          11280715192D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    3.3917   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -8.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -8.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8250   -9.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9667   -9.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5417   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917  -10.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8250  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -8.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2542   -8.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667  -12.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -9.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125  -10.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792  -10.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -12.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -8.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -7.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9292  -12.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417  -10.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167  -11.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667  -10.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167  -11.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  4  9  1  6     0  0
  3 10  1  1     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14 25  1  0     0  0
 15  7  1  0     0  0
 16 19  1  0     0  0
 17  9  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
  5 23  1  6     0  0
 24 10  1  0     0  0
 25 31  1  0     0  0
 26 13  2  0     0  0
 27 13  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 34  1  0     0  0
 32 27  2  0     0  0
 33 26  1  0     0  0
 34 30  1  0     0  0
 35 32  1  0     0  0
 16 18  2  0     0  0
 14 16  1  0     0  0
 35 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.4089353929735

><pIC50 value against TTDC00105>
8.56863623584101

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
  3 13  1  1     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19 20  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
  8 15  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.4089353929735

><pIC50 value against TTDC00105>
8

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    3.3542   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0667   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6292   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 26  1  0     0  0
 22  8  1  0     0  0
 23 16  1  0     0  0
 24 11  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 29  1  0     0  0
  3 11  1  0     0  0
 24 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.35654732351381

><pIC50 value against TTDC00105>
7.43179827593301

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9750   -8.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -9.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    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  1  1  0     0  0
  5  1  1  0     0  0
 10  6  1  6     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  4  9  1  6     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14 28  2  0     0  0
  7 15  1  1     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
 20 25  2  0     0  0
 21 16  1  0     0  0
 22 16  2  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 21  2  0     0  0
 28 22  1  0     0  0
 29  9  1  0     0  0
 30  9  1  0     0  0
 31  9  1  0     0  0
 32 10  1  0     0  0
 33 20  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
 37 35  1  0     0  0
 38 36  1  0     0  0
 27 14  1  0     0  0
 20 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.65757731917779

><pIC50 value against TTDC00105>
7.95860731484177

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
   17.1571  -20.5461    0.0000 C   0  0
   16.4409  -20.9576    0.0000 C   0  0
   16.4392  -21.7790    0.0000 C   0  0
   17.1519  -22.1952    0.0000 N   0  0
   17.8681  -21.7837    0.0000 C   0  0
   17.8715  -20.9561    0.0000 C   0  0
   17.8715  -20.1335    0.0000 S   0  0
   18.2838  -19.4189    0.0000 O   0  0
   17.4588  -19.4191    0.0000 O   0  0
   18.5861  -20.5458    0.0000 C   0  0
   18.5849  -21.3732    0.0000 C   0  0
   19.2997  -21.7860    0.0000 C   0  0
   20.0162  -21.3727    0.0000 C   0  0
   20.0133  -20.5422    0.0000 C   0  0
   19.2979  -20.1330    0.0000 C   0  0
   20.7313  -21.7841    0.0000 O   0  0
   16.4426  -20.1338    0.0000 C   0  0
   16.4424  -19.3088    0.0000 O   0  0
   15.7282  -20.5465    0.0000 N   0  0
   15.0136  -20.1341    0.0000 O   0  0
   21.4451  -21.3704    0.0000 C   0  0
   22.1569  -21.7823    0.0000 C   0  0
   22.8702  -21.3693    0.0000 C   0  0
   22.8694  -20.5434    0.0000 C   0  0
   22.1492  -20.1322    0.0000 C   0  0
   21.4388  -20.5475    0.0000 C   0  0
   17.1490  -23.0202    0.0000 C   0  0
   17.8618  -23.4311    0.0000 C   0  0
   18.5747  -23.8463    0.0000 C   0  0
   23.5826  -20.1289    0.0000 C   0  0
   24.2983  -20.5393    0.0000 C   0  0
   23.5802  -19.3039    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  3  0
 15 10  1  0
 24 30  1  0
 30 31  1  0
 13 16  1  0
 30 32  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
7.48678239993206

$$$$

          11280714452D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.6000   -2.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6000   -3.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8000   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917    0.2583    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0167   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 19  1  0     0  0
  6  1  1  0     0  0
  7  5  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  7  1  0     0  0
 21  4  1  0     0  0
 22 23  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 16 10  1  0     0  0
 24 22  2  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.75696195131371

><pIC50 value against TTDC00105>
5.05060999335509

$$$$

  CDK    9/16/09,9:54

 29 30  0  0  0  0  0  0  0  0999 V2000
    9.5375  -18.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520  -17.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664  -18.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520  -16.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809  -17.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3954  -18.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1099  -17.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8243  -18.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1099  -16.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230  -17.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809  -16.7917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6750  -15.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5059  -16.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8559  -16.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3925  -15.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3869  -14.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653  -14.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9479  -14.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569  -15.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6584  -13.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693  -13.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855  -13.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960  -13.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895  -12.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0665  -11.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3590  -12.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664  -18.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520  -19.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809  -19.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3 27  1  6  0  0  0 
 11 14  2  0  0  0  0 
 27 28  1  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00105>
8.17392519729917

$$$$

          11280715132D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    3.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0500   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7542   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7625   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  3  2  0     0  0
  5 13  1  6     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16  6  1  0     0  0
 17 33  1  0     0  0
 18  7  1  0     0  0
 19 16  1  0     0  0
 20 24  2  0     0  0
 21 35  1  0     0  0
 22 20  1  0     0  0
 23 26  2  0     0  0
 24 27  1  0     0  0
 25 18  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28  4  1  0     0  0
 29  4  1  0     0  0
 30 13  1  0     0  0
 31 32  1  0     0  0
  8 32  1  1     0  0
 33 29  1  0     0  0
 34 28  1  0     0  0
 35 31  1  0     0  0
 36 30  1  0     0  0
 37 30  1  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
 40 38  1  0     0  0
 23 20  1  0     0  0
 40 39  1  0     0  0
 34 17  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.698970004336

><pIC50 value against TTDC00105>
8.86012091359876

$$$$

          05140812122D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -4.5074  -28.8314    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7911  -28.4317    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0749  -28.8314    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7911  -27.6368    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3586  -28.4317    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.2236  -28.4317    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6494  -28.0274    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9401  -29.1221    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7759  -27.7452    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9449  -28.4416    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2379  -28.0406    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2293  -27.2241    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9338  -26.8099    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6470  -27.2124    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4883  -26.8164    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2010  -27.2382    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9205  -26.8321    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9285  -26.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2111  -25.5841    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4945  -25.9928    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6434  -25.5968    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3567  -26.0176    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0756  -25.6105    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0826  -24.7825    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3646  -24.3635    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6485  -24.7732    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2157  -24.7571    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7883  -26.0299    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7815  -26.8570    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4942  -27.2765    0.0000 C   0  0  0  0  0  0           0  0  0
  5  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  5  9  2  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
  3  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
  1  6  1  0     0  0
 21 22  2  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
  5  7  1  0     0  0
 23 24  2  0     0  0
  7 14  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
 11 12  1  0     0  0
 19 27  1  0     0  0
 12 13  2  0     0  0
 23 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  4  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.70774392864352

><pIC50 value against TTDC00105>
8.52287874528034

$$$$

          11280715462D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    2.1042   -1.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1125   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5917   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3667    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3750    0.7833    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0792    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6375   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
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  8 14  1  0     0  0
  9  7  1  0     0  0
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 11  6  1  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14 29  1  0     0  0
 15 18  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 13  1  0     0  0
 19 27  2  0     0  0
 20  8  2  0     0  0
 21 19  1  0     0  0
 22 11  2  0     0  0
 23 15  2  0     0  0
 24 12  1  0     0  0
 25 12  2  0     0  0
  6 26  1  1     0  0
 27 25  1  0     0  0
 28 24  2  0     0  0
 29 35  1  0     0  0
 30 21  2  0     0  0
 31 21  1  0     0  0
 32 11  1  0     0  0
 33 15  1  0     0  0
 34 30  1  0     0  0
 35 31  2  0     0  0
 36  9  1  0     0  0
 37 10  2  0     0  0
 38 36  2  0     0  0
 39 18  1  0     0  0
 40 26  1  0     0  0
 41 26  1  0     0  0
 19 28  1  0     0  0
 34 29  2  0     0  0
  5  9  2  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.79860287567955

><pIC50 value against TTDC00105>
6.07417242537526

$$$$

          11280714442D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  3  0  0  0           0  0  0
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    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11 17  2  0     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
  6 14  1  1     0  0
 15  4  1  0     0  0
 16 22  2  0     0  0
 17 23  1  0     0  0
 18 11  1  0     0  0
 19  5  1  0     0  0
 20 21  1  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 20  2  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27  9  1  0     0  0
 28 15  1  0     0  0
 29 18  1  0     0  0
 30 18  1  0     0  0
 31 27  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
 11 16  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.72124639904717

><pIC50 value against TTDC00105>
7.02227639471115

$$$$

  SciTegic11161111432D

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

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00105>
7.42021640338319

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00105>
5.74472749489669

$$$$

          11280715072D 1   1.00000     0.00000     0

 42 43  0     1  0            999 V2000
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -4.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10 18  1  0     0  0
  3 11  1  6     0  0
 12  4  2  0     0  0
 13  6  2  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18 15  1  0     0  0
 19 24  1  0     0  0
 20 33  1  0     0  0
 21 31  1  0     0  0
 22 19  1  0     0  0
 23 26  1  0     0  0
 24 27  2  0     0  0
 25 16  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 11  1  0     0  0
 29 30  1  0     0  0
  7 30  1  1     0  0
 31 29  1  0     0  0
 32 17  1  0     0  0
 33 38  1  0     0  0
 34 20  1  0     0  0
 35 20  1  0     0  0
 36 28  1  0     0  0
 37 28  1  0     0  0
 38 39  1  0     0  0
 39 32  1  0     0  0
 40 37  1  0     0  0
 41 36  1  0     0  0
 42 40  1  0     0  0
 19 23  2  0     0  0
 41 42  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.301029995664

><pIC50 value against TTDC00105>
7.65364702554936

$$$$

          11280715332D 1   1.00000     0.00000     0

 37 37  0     1  0            999 V2000
    1.4542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6250   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -2.0750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7625   -1.6417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6250   -1.6417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6167   -5.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5500   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0750   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9500   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875    4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8500   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    3.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5 15  2  0     0  0
  6  2  1  0     0  0
 10  7  1  6     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15 23  1  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 24  1  0     0  0
  8 20  1  6     0  0
  9 21  1  1     0  0
 22 10  1  0     0  0
 23 27  1  0     0  0
 24 29  1  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 32  1  0     0  0
 30 34  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 28  1  0     0  0
 34 33  1  0     0  0
 35 26  2  0     0  0
 36 25  1  0     0  0
 37 35  1  0     0  0
 37 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00105>
6.43179827593301

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    6.1417   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8625   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -5.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    9.0042   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    9.0792   -7.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1417   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7500   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3042   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -5.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1417   -4.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1500   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
  3 11  1  6     0  0
 12  2  2  0     0  0
 13  6  2  0     0  0
  5 14  1  1     0  0
 15  9  1  0     0  0
 16  7  2  0     0  0
 17 13  1  0     0  0
 18  7  1  0     0  0
 19 22  1  0     0  0
 20 19  2  0     0  0
 21 11  1  0     0  0
  8 22  1  6     0  0
 23 18  1  0     0  0
 24 14  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 17 15  2  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.18708664335714

><pIC50 value against TTDC00105>
8.49485002168009

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    6.7667   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3500   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    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  3  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7 10  1  0     0  0
  8  2  2  0     0  0
  9 16  1  0     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 10 13  1  6     0  0
 14 11  2  0     0  0
 15  5  1  0     0  0
 16 23  1  0     0  0
 17 12  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
 20  5  2  0     0  0
 21  9  2  0     0  0
 15 22  1  1     0  0
 23  3  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27 12  1  0     0  0
 28 11  1  0     0  0
 29 14  1  0     0  0
 30 22  1  0     0  0
 31 17  1  0     0  0
 32 30  1  0     0  0
 33 30  1  0     0  0
 34 27  2  0     0  0
 35 36  1  0     0  0
 36 28  2  0     0  0
 37 34  1  0     0  0
 14  4  1  0     0  0
 35 29  2  0     0  0
  6 17  1  0     0  0
 31 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.13667713987954

><pIC50 value against TTDC00105>
7.58502665202918

$$$$

  SciTegic01161211243D

 27 28  0  0  0  0            999 V2000
    4.4073  -10.8618    0.0000 C   0  0
    4.4060  -11.6893    0.0000 C   0  0
    5.1190  -12.1022    0.0000 C   0  0
    5.8382  -11.6889    0.0000 C   0  0
    5.8351  -10.8578    0.0000 C   0  0
    5.1170  -10.4490    0.0000 C   0  0
    5.1180  -12.9223    0.0000 C   0  0
    4.4012  -13.3329    0.0000 C   0  0
    4.3995  -14.1571    0.0000 C   0  0
    5.1138  -14.5716    0.0000 C   0  0
    5.8313  -14.1559    0.0000 C   0  0
    5.8294  -13.3330    0.0000 C   0  0
    5.1131   -9.6241    0.0000 S   0  0
    5.1056   -8.7948    0.0000 N   0  0
    5.9381   -9.6184    0.0000 O   0  0
    4.2882   -9.6341    0.0000 O   0  0
    5.8161   -8.3759    0.0000 C   0  0
    6.5344   -8.7817    0.0000 C   0  0
    7.2449   -8.3628    0.0000 N   0  0
    6.5418   -9.6067    0.0000 O   0  0
    7.9631   -8.7687    0.0000 O   0  0
    4.3873   -8.3890    0.0000 O   0  0
    4.3798   -7.5640    0.0000 C   0  0
    3.6616   -7.1581    0.0000 C   0  0
    5.0904   -7.1450    0.0000 C   0  0
    5.1135  -15.3965    0.0000 O   0  0
    4.3990  -15.8088    0.0000 C   0  0
  6 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 13 15  2  0
  7  8  2  0
 13 16  2  0
 14 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 18 20  2  0
  2  3  1  0
 19 21  1  0
 10 11  1  0
 14 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 23 25  1  0
  3  7  1  0
 10 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00104>
8.42021640338319

><pIC50 value against TTDC00105>
5.74472749489669

$$$$

          11280715072D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    2.6000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -2.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 26  1  0     0  0
 15 18  1  0     0  0
 16 13  1  0     0  0
 17 19  1  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 12  1  0     0  0
 22  9  1  0     0  0
 23 27  1  0     0  0
 24 25  1  0     0  0
  6 25  1  1     0  0
 26 24  1  0     0  0
 27 21  1  0     0  0
 28 15  1  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 22  1  0     0  0
 32 22  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 38 33  1  0     0  0
 15 17  2  0     0  0
 37 36  1  0     0  0
 38 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
10.0969100130081

><pIC50 value against TTDC00105>
8.08407278830289

$$$$

          11280715202D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    4.5167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -0.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9500   -0.9125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0917   -0.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6667   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9500   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
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 12  6  2  0     0  0
 13  7  2  0     0  0
 14 31  1  0     0  0
 15  7  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
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 21 16  1  0     0  0
 22 20  1  0     0  0
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 29 32  1  0     0  0
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 31 36  1  0     0  0
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 35 28  1  0     0  0
 36 35  1  0     0  0
 18 23  1  0     0  0
 14 18  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.29242982390206

><pIC50 value against TTDC00105>
8.46852108295774

$$$$

  SciTegic01161211252D

 35 38  0  0  0  0            999 V2000
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   -3.5069   -1.0842    0.0000 O   0  0
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   -2.7838    0.1506    0.0000 C   0  0
   -2.0639    0.5625    0.0000 C   0  0
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   -1.3503   -0.6777    0.0000 C   0  0
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  3  4  1  0
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 22 23  1  0
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 23 24  2  0
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 16 19  1  0
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 22 32  1  0
 13 18  1  0
 32 33  1  0
 14 15  1  0
 32 34  1  0
 15 16  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
7.91721462968355

><pIC50 value against TTDC00105>
6.52287874528034

$$$$

  SciTegic01311317052D

 30 33  0  0  1  0            999 V2000
    0.8351   -1.5723    0.0000 C   0  0
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    1.0354   -2.3692    0.0000 O   0  0
   -0.7056    0.4796    0.0000 C   0  0
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   -0.2964    1.1965    0.0000 C   0  0
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  6  5  1  0
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  4  6  1  0
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 29  7  1  0
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 23 24  2  0
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 28 23  1  0
 20 23  1  0
  7  1  1  0
 12 14  1  0
  9 12  1  6
  2 30  1  0
M  END

><pIC50 value against TTDC00104>
7.4089353929735

><pIC50 value against TTDC00105>
5.39794000867204

$$$$

          05270816392D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    0.4648   -1.1416    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3554   -1.1350    0.0000 O   0  0  0  0  0  0           0  0  0
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  7  1  1  0     0  0
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 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.97469413473523

><pIC50 value against TTDC00105>
5.39794000867204

$$$$

          11280715242D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    1.5042   -0.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.5542   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -0.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2417    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.5583    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.4000   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  6     0  0
  7  9  1  1     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 10 13  1  6     0  0
 14  8  1  0     0  0
 15 20  2  0     0  0
 16  9  2  0     0  0
 17 14  1  0     0  0
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 21 13  1  0     0  0
 22  9  1  0     0  0
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 25 23  2  0     0  0
 26  4  1  0     0  0
 27  5  1  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 27  2  0     0  0
 31 26  2  0     0  0
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 33 28  1  0     0  0
 34 32  1  0     0  0
  4  5  2  0     0  0
 10 17  1  0     0  0
 30 31  1  0     0  0
 15 19  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00105>
8.52287874528034

$$$$

          11280715422D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.38721614328026

><pIC50 value against TTDC00105>
6.88605664769316

$$$$

  SciTegic08041117222D

 41 44  0  0  0  0            999 V2000
    0.4208   -7.3583    0.0000 C   0  0
    0.4208   -8.1833    0.0000 C   0  0
    1.1328   -8.5916    0.0000 N   0  0
    1.8448   -8.1833    0.0000 C   0  0
    1.8448   -7.3583    0.0000 C   0  0
    1.1328   -6.9416    0.0000 C   0  0
    0.3934   -6.5556    0.0000 C   0  0
   -0.3024   -6.9988    0.0000 N   0  0
    0.3575   -5.7314    0.0000 O   0  0
   -1.0342   -6.6178    0.0000 O   0  0
    1.8416   -6.5250    0.0000 S   0  0
    2.5593   -6.9319    0.0000 C   0  0
    2.2500   -5.8083    0.0000 O   0  0
    1.2541   -5.9375    0.0000 O   0  0
    2.5620   -7.7552    0.0000 C   0  0
    3.2788   -8.1620    0.0000 C   0  0
    3.9910   -7.7439    0.0000 C   0  0
    3.9819   -6.9147    0.0000 C   0  0
    3.2645   -6.5116    0.0000 C   0  0
    4.7092   -8.1498    0.0000 O   0  0
    5.4199   -7.7308    0.0000 C   0  0
    6.1381   -8.1368    0.0000 C   0  0
    6.8486   -7.7182    0.0000 C   0  0
    7.5974   -8.0642    0.0000 C   0  0
    7.7600   -8.8726    0.0000 N   0  0
    8.5791   -8.9710    0.0000 C   0  0
    8.9258   -8.2223    0.0000 N   0  0
    8.3210   -7.6613    0.0000 O   0  0
    8.8956   -9.7330    0.0000 C   0  0
    8.3923  -10.3873    0.0000 C   0  0
    8.7082  -11.1485    0.0000 C   0  0
    9.5271  -11.2559    0.0000 C   0  0
   10.0291  -10.5957    0.0000 C   0  0
    9.7103   -9.8371    0.0000 C   0  0
    9.8447  -12.0173    0.0000 O   0  0
   10.6629  -12.1229    0.0000 C   0  0
   10.9805  -12.8843    0.0000 F   0  0
   11.1635  -11.4671    0.0000 F   0  0
   11.4763  -12.2567    0.0000 F   0  0
    1.1328   -9.4166    0.0000 C   0  0
    0.4183   -9.8291    0.0000 C   0  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 11 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
 19 12  1  0
  3 40  1  0
  2  3  1  0
 40 41  1  0
M  END

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDC00105>
7.43179827593301

$$$$

          11280715292D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    5.5792   -8.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5750   -9.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5792   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -9.6917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9042   -7.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1542   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -9.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292  -10.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -8.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -8.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875  -11.1750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6667   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -5.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792   -8.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417   -9.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3167   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -9.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -11.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292  -10.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417  -11.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  4  7  1  6     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  2  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 15  2  0     0  0
 25 14  2  0     0  0
 26 27  2  0     0  0
 27 25  1  0     0  0
  6 10  2  0     0  0
 21 13  1  0     0  0
 26 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8.95860731484177

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00105>
5.44855000202713

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    7.3792   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3417   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4542   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8167   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7042   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -6.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -7.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10 17  1  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  7  2  0     0  0
  4 14  1  6     0  0
 15 10  2  0     0  0
  8 16  1  1     0  0
 17 26  1  0     0  0
 18 10  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21 16  1  0     0  0
 22 18  1  0     0  0
 23 21  1  0     0  0
 24 14  1  0     0  0
 25  9  1  0     0  0
 26 34  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 23  2  0     0  0
 32 23  1  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
 35 24  1  0     0  0
 36 24  1  0     0  0
 37 27  1  0     0  0
 38 28  2  0     0  0
 39 31  1  0     0  0
 40 29  1  0     0  0
 41 30  2  0     0  0
 42 32  2  0     0  0
 43 41  1  0     0  0
 44 38  1  0     0  0
 45 42  1  0     0  0
 45 39  2  0     0  0
 44 37  2  0     0  0
 43 40  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.15490195998574

><pIC50 value against TTDC00105>
7.55284196865778

$$$$

          11280715062D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
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  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 10 17  1  1     0  0
 18 26  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 11  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24  8  1  0     0  0
 25 17  1  0     0  0
 26 30  2  0     0  0
 27 29  1  0     0  0
 28 12  1  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
 33 24  2  0     0  0
 34 33  1  0     0  0
  3 12  1  0     0  0
 28 34  2  0     0  0
 27 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00105>
7.4089353929735

$$$$

          11280715192D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    4.5167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -0.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9500   -0.9125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0917   -0.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6667   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9500   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8042   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5250   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
  4 10  1  6     0  0
 11 12  1  0     0  0
 12 20  2  0     0  0
  3 13  1  1     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16 34  1  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19  8  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 25  1  0     0  0
 23 10  1  0     0  0
 24 26  1  0     0  0
 25 27  2  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
  5 29  1  6     0  0
 30 13  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 11  1  0     0  0
 34 38  1  0     0  0
 35 30  1  0     0  0
 36 30  1  0     0  0
 37 29  1  0     0  0
 38 37  1  0     0  0
 22 24  2  0     0  0
 12 21  1  0     0  0
 16 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.04095860767891

><pIC50 value against TTDC00105>
6.95860731484177

$$$$

          11280714562D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.6417   -4.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -4.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -8.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042   -8.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11  5  2  0     0  0
 12  6  2  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  4  1  0     0  0
 18  4  2  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
 21 23  1  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.05551732784983

><pIC50 value against TTDC00105>
5.35457773065091

$$$$

  CDK    9/16/09,9:54

 55 60  0  0  0  0  0  0  0  0999 V2000
   18.5653  -25.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2804  -25.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8502  -25.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1351  -25.9143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4199  -25.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8502  -24.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9955  -25.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2804  -24.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9955  -26.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7107  -25.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4257  -25.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1408  -25.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4256  -26.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9756  -27.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1348  -28.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5188  -28.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8104  -28.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0974  -28.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0915  -29.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8047  -29.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5148  -29.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8559  -25.9143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1408  -24.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7839  -27.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710  -25.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7048  -25.9143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9871  -26.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1137  -26.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2941  -25.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2791  -25.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5619  -26.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5521  -27.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2656  -27.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9799  -27.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8377  -27.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264  -27.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077  -27.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3991  -28.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151  -28.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8308  -28.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804  -28.7442    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   18.5653  -24.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5653  -23.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8502  -23.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6069  -27.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0194  -27.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8415  -27.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2509  -27.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8321  -26.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0113  -26.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8534  -22.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1392  -21.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4231  -22.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4258  -23.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1406  -23.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  2  0  0  0  0 
 34 27  1  0  0  0  0 
 16 17  2  0  0  0  0 
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 17 18  1  0  0  0  0 
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 18 19  2  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
 32 35  1  0  0  0  0 
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 38 41  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
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 43 44  1  0  0  0  0 
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 10 11  1  0  0  0  0 
 45 46  2  0  0  0  0 
 12 22  1  0  0  0  0 
 46 47  1  0  0  0  0 
  3  6  2  0  0  0  0 
 47 48  2  0  0  0  0 
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 48 49  1  0  0  0  0 
 11 12  1  0  0  0  0 
 49 50  2  0  0  0  0 
 50 45  1  0  0  0  0 
  1  2  1  0  0  0  0 
 44 51  2  0  0  0  0 
 22 25  1  0  0  0  0 
 51 52  1  0  0  0  0 
 11 13  1  6  0  0  0 
 52 53  2  0  0  0  0 
  5 26  1  0  0  0  0 
 53 54  1  0  0  0  0 
  2  7  1  0  0  0  0 
 54 55  2  0  0  0  0 
 55 44  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.18708664335714

><pIC50 value against TTDC00105>
6.33441900898205

$$$$

          11280715172D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    2.1792   -0.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5792   -0.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2792   -1.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5750   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -2.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1750    1.5458    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.4125   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0958   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -0.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3917   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 15  2  0     0  0
 15 13  1  0     0  0
 16 12  2  0     0  0
 17 22  1  0     0  0
 18 14  1  0     0  0
 19 10  1  0     0  0
 20 23  1  0     0  0
 21  8  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
 16 14  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00105>
7.82102305270683

$$$$

          11280715092D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    3.4875   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -1.6292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5250   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542    1.4208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5000   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.4417    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  3  1  0     0  0
  6  1  1  0     0  0
  7 14  2  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  2  1  0     0  0
 19 21  1  0     0  0
 20 10  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
 15  7  1  0     0  0
 27 28  1  0     0  0
 22 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.0395292224657

><pIC50 value against TTDC00105>
5.09963287134353

$$$$

          05270816392D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    2.6777    0.0208    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6735   -0.8050    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3827   -1.2192    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3910    0.4324    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5881   -1.2512    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2377   -1.2512    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4948   -0.4664    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1752    0.0208    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8409   -0.4664    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1765    0.8466    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5381    1.2607    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5368    2.0865    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2538    0.8488    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2502    0.0197    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9619   -0.3921    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6797    0.8452    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9635    1.2616    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0958   -1.6308    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9679   -1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7955   -0.5040    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1061    0.0193    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3912    1.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1065    1.6710    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0939   -2.4551    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8029   -2.8666    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5183   -2.4583    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5202   -1.6340    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8066   -1.2180    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2298   -2.8737    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2254   -3.7006    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9382   -4.1160    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6559   -3.7057    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6563   -2.8756    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9429   -2.4638    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9436   -1.6380    0.0000 F   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  9  5  1  0     0  0
  3 18  1  0     0  0
  3 19  2  0     0  0
  8 10  1  6     0  0
  3 20  2  0     0  0
  1  2  1  0     0  0
  4 21  2  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  1  4  1  0     0  0
 22 23  1  0     0  0
 18 24  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 18 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
 29 30  2  0     0  0
  8  9  1  0     0  0
 30 31  1  0     0  0
 13 17  1  0     0  0
 31 32  2  0     0  0
 14 15  1  0     0  0
 32 33  1  0     0  0
 15  1  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 26 29  1  0     0  0
  1 16  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.86966623150499

><pIC50 value against TTDC00105>
6.02594909720712

$$$$

          11280714442D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    2.6000   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -3.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1667   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -3.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4542   -3.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7417   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -5.0792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2583   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -2.6042    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
  8 14  1  1     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 29  2  0     0  0
 32 27  2  0     0  0
 31 30  1  0     0  0
 32 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00105>
6.50863830616573

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00105>
7.44369749923271

$$$$

          11280715332D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    5.4542   -2.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7417   -3.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2167   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
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    6.2375   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -5.2500    0.0000 N   0  0  0  0  0  0           0  0  0
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    7.8500   -4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.4542   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4792   -5.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8667   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 27  1  0     0  0
 16 13  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 21  1  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 14  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 16  1  0     0  0
 30 16  1  0     0  0
 31 16  1  0     0  0
 21 23  2  0     0  0
  6  7  1  0     0  0
 15 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

  SciTegic01161211243D

 37 39  0  0  0  0            999 V2000
    4.1005  -11.7791    0.0000 C   0  0
    4.0993  -12.6068    0.0000 C   0  0
    4.8122  -13.0196    0.0000 C   0  0
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    4.7987   -9.7121    0.0000 N   0  0
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    6.2125   -8.0490    0.0000 C   0  0
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    3.3774  -10.5502    0.0000 C   0  0
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    6.2329  -17.9575    0.0000 C   0  0
    5.5197  -20.0221    0.0000 Cl  0  0
  7  9  2  0
  8 19  1  0
  4  5  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
 11  8  1  6
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 11 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
  3 23  1  0
 12 14  1  0
 26 29  1  0
  6  7  1  0
 29 30  1  0
 12 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 13 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 13 17  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 16 18  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00104>
8.01772876696043

><pIC50 value against TTDC00105>
6.74472749489669

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
7.74232142513082

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
  3 13  1  1     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19 20  1  0     0  0
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 21 16  1  0     0  0
 22 19  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
  8 15  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00105>
8.04575749056067

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    4.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  7  1  0     0  0
 20 18  1  0     0  0
 21 24  1  0     0  0
 22  8  1  0     0  0
 23 16  1  0     0  0
 24 20  1  0     0  0
 25 11  1  0     0  0
 26 19  1  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 22  2  0     0  0
 32 31  1  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 11  3  1  0     0  0
 32 25  2  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00105>
6.31875876262441

$$$$

          11280715092D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    1.4167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -3.0792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0125   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.6667    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7250   -2.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7042    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.7167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0125    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.8417    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10 14  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13 18  2  0     0  0
 14 19  1  0     0  0
 15  7  2  0     0  0
  4 16  1  6     0  0
  8 17  1  1     0  0
 18 23  1  0     0  0
 19 22  1  0     0  0
 20  6  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 19  2  0     0  0
 24 16  1  0     0  0
 25 10  1  0     0  0
 26  9  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 28  2  0     0  0
 34 32  2  0     0  0
 10 13  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00105>
6.65757731917779

$$$$

          05140812122D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
   12.5111   -5.4041    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5099   -6.2315    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2247   -6.6444    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9412   -6.2310    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9383   -5.4005    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2229   -4.9914    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2245   -7.4694    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5099   -7.8817    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5097   -8.7067    0.0000 C   0  0  2  0  0  0           0  0  0
   11.7952   -9.1190    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2241   -9.1194    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2239   -9.9444    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9387   -8.7070    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0808   -8.7063    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3662   -9.1187    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0810   -7.8813    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7958   -7.4672    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3669   -7.4668    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6531   -9.1197    0.0000 C   0  0  2  0  0  0           0  0  0
   15.3676   -8.7074    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0820   -9.1201    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3678   -7.8824    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6529   -9.9447    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3672  -10.3574    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3670  -11.1824    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7966   -8.7077    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5070   -9.1222    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2211   -8.7106    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2218   -7.8847    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5024   -7.4722    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7912   -7.8862    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0814  -11.5951    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0812  -12.4201    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7956  -12.8327    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3666  -12.8324    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2205   -4.1664    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9337   -3.7517    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9312   -2.9267    0.0000 C   0  0  0  0  0  0           0  0  0
 13 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 19 23  1  6     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 21 26  1  0     0  0
 11 13  1  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 10 14  1  0     0  0
 28 29  2  0     0  0
  3  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  3  4  2  0     0  0
 25 32  1  0     0  0
 14 16  1  6     0  0
 32 33  1  0     0  0
  7  8  1  0     0  0
 33 34  2  0     0  0
 33 35  1  0     0  0
 16 17  2  0     0  0
  6 36  1  0     0  0
 16 18  1  0     0  0
 36 37  1  0     0  0
  9  8  1  1     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.21467016498923

><pIC50 value against TTDC00105>
6.65757731917779

$$$$

          11280714572D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    7.6167  -12.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292  -13.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9000  -13.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    9.0417  -12.7542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1875  -12.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4667  -13.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542  -13.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167  -11.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9000  -13.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667  -12.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667  -13.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7542  -13.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -9.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542  -12.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4750  -12.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1042  -10.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500  -11.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542  -10.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792  -10.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750  -10.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042  -11.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417  -13.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875  -11.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792  -14.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1750  -10.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542  -13.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917  -11.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542  -14.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917  -15.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
  4 10  1  1     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13 25  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
  5 23  1  1     0  0
 24  9  1  0     0  0
 25 27  1  0     0  0
 26 15  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 16 19  1  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDC00105>
8.10790539730952

$$$$

          11280715022D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    3.8292   -0.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1125   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -0.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3917   -4.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6792   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -1.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3917   -3.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792    1.6833    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
    0.9667   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167    2.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 23  1  0     0  0
 12  4  1  0     0  0
 13 20  2  0     0  0
 14 13  1  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 17  2  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27  5  1  0     0  0
 28 30  2  0     0  0
 29 12  1  0     0  0
 30 26  1  0     0  0
 31 25  2  0     0  0
 32 28  1  0     0  0
 33  6  1  0     0  0
 34 29  2  0     0  0
 35 29  1  0     0  0
 36 32  1  0     0  0
 37 35  2  0     0  0
 38 34  1  0     0  0
 39 37  1  0     0  0
 19 13  1  0     0  0
 24 11  1  0     0  0
 28 31  1  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00105>
7.58502665202918

$$$$

          11280715152D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
  3 12  1  1     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22  5  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 12  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 30  1  0     0  0
 20 18  2  0     0  0
 32 33  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.22184874961636

><pIC50 value against TTDC00105>
7.22184874961636

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
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    3.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 28  1  0     0  0
 11  3  1  0     0  0
 29 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.20065945054642

><pIC50 value against TTDC00105>
7

$$$$

          11280715192D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    5.3042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3417   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2667   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3792   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7417   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8625   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2292   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -6.2542    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
  8 14  1  1     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 20  1  0     0  0
 28 23  2  0     0  0
 29 22  1  0     0  0
 30 21  2  0     0  0
 31 24  1  0     0  0
 32 31  2  0     0  0
 33 29  2  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00105>
6.45593195564972

$$$$

          11280715072D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -4.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3500   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
   11.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3417   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6 11  1  0     0  0
  7 30  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11 20  1  0     0  0
  3 12  1  6     0  0
 13  4  2  0     0  0
 14  6  2  0     0  0
 15  5  2  0     0  0
 16  4  1  0     0  0
 17 35  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21 25  2  0     0  0
 22 37  1  0     0  0
 23 21  1  0     0  0
 24 27  2  0     0  0
 25 28  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 12  1  0     0  0
 30 41  1  0     0  0
 31  7  1  0     0  0
 32  7  1  0     0  0
 33 34  1  0     0  0
  8 34  1  1     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 33  1  0     0  0
 38 19  1  0     0  0
 39 29  1  0     0  0
 40 29  1  0     0  0
 41 42  1  0     0  0
 42 38  1  0     0  0
 43 40  1  0     0  0
 44 39  1  0     0  0
 45 43  1  0     0  0
 21 24  1  0     0  0
 45 44  1  0     0  0
 17 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.5228787452803

><pIC50 value against TTDC00105>
8.62160209905186

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  1  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 28 27  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00105>
6.52287874528034

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7750   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7 24  1  0     0  0
  8  5  1  0     0  0
  3  9  1  1     0  0
 10  1  2  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  4  2  0     0  0
  5 15  1  1     0  0
 16  6  2  0     0  0
 17 30  1  0     0  0
 18 21  1  0     0  0
 19  4  1  0     0  0
 20  6  1  0     0  0
 21 22  2  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 29  1  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 11  1  0     0  0
 33 18  1  0     0  0
 34 28  1  0     0  0
 35 28  1  0     0  0
 36 32  2  0     0  0
 37 33  2  0     0  0
 11 18  2  0     0  0
 36 37  1  0     0  0
 31 17  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00105>
7.2518119729938

$$$$

  SciTegic02211115552D

 28 31  0  0  0  0            999 V2000
    5.9547  -15.2808    0.0000 C   0  0
    6.7798  -15.2808    0.0000 N   0  0
    7.0366  -14.4966    0.0000 C   0  0
    6.3673  -14.0097    0.0000 C   0  0  1  0  0  0
    5.7022  -14.4966    0.0000 N   0  0
    5.4689  -15.9476    0.0000 O   0  0
    7.8217  -14.2427    0.0000 O   0  0
    5.9464  -13.2931    0.0000 C   0  0
    6.7715  -13.2931    0.0000 C   0  0
    5.5256  -12.5763    0.0000 C   0  0
    5.1078  -11.8648    0.0000 C   0  0
    5.5187  -11.1444    0.0000 C   0  0
    5.1016  -10.4335    0.0000 N   0  0
    4.2880  -11.8697    0.0000 C   0  0
    7.5966  -13.2848    0.0000 N   0  0
    8.0882  -13.9473    0.0000 C   0  0
    8.0748  -12.6124    0.0000 C   0  0
    7.8119  -11.8303    0.0000 O   0  0
    8.8620  -12.8593    0.0000 C   0  0
    8.8691  -13.6829    0.0000 C   0  0
    9.5848  -14.0867    0.0000 C   0  0
   10.2939  -13.6682    0.0000 C   0  0
   10.2827  -12.8415    0.0000 C   0  0
    9.5665  -12.4414    0.0000 C   0  0
   10.9915  -12.4192    0.0000 O   0  0
   11.7117  -12.8218    0.0000 C   0  0
    3.8686  -11.1616    0.0000 C   0  0
    4.2790  -10.4414    0.0000 C   0  0
 27 14  2  0
 14 11  1  0
  3  7  2  0
  9 15  1  0
 15 16  1  0
  2  3  1  0
  4  8  1  1
 16 20  1  0
 19 17  1  0
 17 15  1  0
  3  4  1  0
 17 18  2  0
  4  9  1  0
  4  5  1  0
 19 20  2  0
  8 10  3  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  1  2  1  0
 23 24  2  0
 24 19  1  0
 11 12  2  0
 23 25  1  0
  1  6  2  0
 25 26  1  0
 27 28  1  0
 12 13  1  0
 13 28  2  0
M  END

><pIC50 value against TTDC00104>
6.36552272983927

><pIC50 value against TTDC00105>
5.23657200643706

$$$$

          11280715492D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    9.7862  -10.7284    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4969  -10.3168    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0713  -10.3168    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7862  -11.5517    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2119  -10.7284    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2119  -11.5517    0.0000 C   0  0  3  0  0  0           0  0  0
   10.4969  -11.9633    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4969  -12.7867    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7862  -13.1983    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0717  -12.7836    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3615  -13.1946    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3611  -14.0188    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0769  -14.4303    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7884  -14.0169    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4969   -9.4934    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9394  -11.9723    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6674  -11.5525    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9389  -12.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6678  -10.7123    0.0000 C   0  0  3  0  0  0           0  0  0
   13.3959  -10.2925    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2247   -9.0733    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2247   -8.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9524   -7.8128    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4969   -7.8128    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6801   -8.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6801   -9.0733    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4078   -9.4934    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9524   -9.4934    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9464  -10.3295    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1202  -10.7184    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8512  -10.3039    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  6 16  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 16 18  2  0     0  0
  2  5  1  0     0  0
 17 19  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
 20 27  2  0     0  0
 19 29  1  0     0  0
  1  3  2  0     0  0
 15 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 22 24  2  0     0  0
  1  2  1  0     0  0
 23 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
 26 28  1  0     0  0
 14  9  1  0     0  0
 28 29  1  0     0  0
  1  4  1  0     0  0
 20 30  1  0     0  0
  2 15  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.09151498112135

><pIC50 value against TTDC00105>
5.53760200210104

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
  6 13  1  1     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 23  1  0     0  0
 18 13  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 16  2  0     0  0
 23 24  2  0     0  0
 24 16  1  0     0  0
 25 20  1  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29  9  1  0     0  0
 30 14  1  0     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
 33 29  1  0     0  0
 34 33  1  0     0  0
 35 34  1  0     0  0
 36 32  2  0     0  0
 37 31  1  0     0  0
 38 36  1  0     0  0
 17 21  2  0     0  0
 38 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.42021640338319

><pIC50 value against TTDC00105>
7.30980391997149

$$$$

          11280715322D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    0.0167   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0167   -1.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6667   -3.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4875   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0250   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6500   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  7  3  1  1     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
  5 10  1  6     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  6  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22  8  1  0     0  0
 23 25  2  0     0  0
 24 20  2  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 30  1  0     0  0
 29 27  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 22  1  0     0  0
 33 32  1  0     0  0
  7 10  1  0     0  0
 23 24  1  0     0  0
  8 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
7.52287874528034

$$$$

          11280715172D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    2.0167   -1.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4167   -1.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1167   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4125   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2542   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -2.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2500   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6958   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917   -0.8167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9958   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -1.2292    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  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 17  2  0     0  0
 15 21  2  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
 19 26  1  0     0  0
 20 10  1  0     0  0
 21 27  1  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24  8  1  0     0  0
 25 29  2  0     0  0
 26 11  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 16 14  1  0     0  0
 28 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.42250820016277

><pIC50 value against TTDC00105>
8.24412514432751

$$$$

          11280715152D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    5.9375    0.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625    0.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3750   -1.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292    2.7333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3667    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -0.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6542    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    1.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0792    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292    3.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000    3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750    1.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0750    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542    3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792    4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.2250    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 13  2  0     0  0
  5 26  1  0     0  0
  6 19  1  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 16  1  0     0  0
 14  9  1  0     0  0
 15  3  1  0     0  0
 16  6  2  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19 23  1  0     0  0
 20 14  2  0     0  0
 21  8  1  0     0  0
 22  8  2  0     0  0
 23 28  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 31  2  0     0  0
 29  9  1  0     0  0
 30 21  2  0     0  0
 31 22  1  0     0  0
 32  7  2  0     0  0
 33 10  2  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 13  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
 30 28  1  0     0  0
 27  5  1  0     0  0
 35 34  1  0     0  0
  7  4  1  0     0  0
 32 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDC00105>
6.55284196865778

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    7.4042   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9292   -2.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5292   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -2.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4750   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -2.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1292   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    8.5792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5500   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8125   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  9  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11  8  2  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 10 14  1  6     0  0
 15  5  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
 20  4  2  0     0  0
 21  5  2  0     0  0
 15 22  1  1     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 12 25  1  1     0  0
 26 24  1  0     0  0
 27  8  1  0     0  0
 28 11  1  0     0  0
 29 13  1  0     0  0
 30 22  1  0     0  0
 31 17  1  0     0  0
 32 30  1  0     0  0
 33 30  1  0     0  0
 34 27  2  0     0  0
 35 34  1  0     0  0
 36 29  2  0     0  0
 37 36  1  0     0  0
 11 16  1  0     0  0
 35 28  2  0     0  0
  6 17  1  0     0  0
 31 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.1249387366083

><pIC50 value against TTDC00105>
6.82390874094432

$$$$

          11280715012D 1   1.00000     0.00000     0

 32 32  0     1  0            999 V2000
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
  6 15  1  1     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 26  1  0     0  0
 22 28  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 19  1  0     0  0
 28 27  1  0     0  0
 29 20  1  0     0  0
 30 17  1  0     0  0
 31 18  2  0     0  0
 32 31  1  0     0  0
 32 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00105>
6

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.8042   -3.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0917   -3.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -4.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7417   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9542   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5500   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7250   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 16 18  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00105>
7.82390874094432

$$$$

          05140812122D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    6.9228  -11.6619    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6379  -11.2627    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3530  -11.6619    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6379  -10.4690    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2077  -11.2627    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0607  -12.0748    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7624  -10.9447    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9436  -12.3789    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7717  -12.4877    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6452  -12.7885    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4734  -11.3595    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7678  -13.3108    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4747  -13.7236    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1902  -13.3177    0.0000 C   0  0  3  0  0  0           0  0  0
   11.1943  -12.4946    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4828  -12.0772    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8993  -13.7312    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8926  -14.5580    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6044  -14.9753    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3231  -14.5669    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3257  -13.7368    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6133  -13.3233    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0419  -13.3259    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0324  -14.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0270  -15.8101    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7393  -16.2264    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4575  -15.8170    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4589  -14.9870    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7460  -14.5743    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1746  -14.5751    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8892  -14.9890    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6049  -14.5771    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3195  -14.9910    0.0000 N   0  0  0  0  0  0           0  0  0
   18.3183  -15.8168    0.0000 C   0  0  0  0  0  0           0  0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
  1  5  1  0     0  0
 18 19  1  0     0  0
  6 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  6 11  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 12  1  0     0  0
 21 23  1  0     0  0
  3  6  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
  3  7  1  0     0  0
 25 26  1  0     0  0
  2  4  2  0     0  0
 26 27  2  0     0  0
  3  8  1  0     0  0
 27 28  1  0     0  0
  9 16  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 20 24  1  0     0  0
 12 13  1  0     0  0
 28 30  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.70774392864352

><pIC50 value against TTDC00105>
9.52287874528034

$$$$

          11280715192D 1   1.00000     0.00000     0

 43 45  0     1  0            999 V2000
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9875   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -2.8917    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
    7.4250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.2792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.9875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.4458   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.7042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042    0.7958    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
   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  1  0     0  0
  7 17  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12  2  2  0     0  0
  3 13  1  1     0  0
 14  7  2  0     0  0
  6 15  1  6     0  0
 16  7  1  0     0  0
 17 26  1  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20 13  1  0     0  0
 21  5  1  0     0  0
 22 20  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 32  1  0     0  0
 27 19  1  0     0  0
 28 19  2  0     0  0
 29 22  1  0     0  0
 30 22  2  0     0  0
 31 21  1  0     0  0
 32 31  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 25  2  0     0  0
 36 24  1  0     0  0
 37 30  1  0     0  0
 38 29  2  0     0  0
 39 28  1  0     0  0
 40 27  2  0     0  0
 41 35  1  0     0  0
 42 39  2  0     0  0
 43 37  2  0     0  0
 38 43  1  0     0  0
 40 42  1  0     0  0
 36 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00105>
8.24412514432751

$$$$

          11280715082D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    1.4167    1.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -3.1417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0125   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5625   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    2.5583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0875    2.3458    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7500    2.3458    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7042   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4375   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  9  1  0     0  0
  7  3  1  0     0  0
 11  8  1  6     0  0
  9 19  1  1     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  8  2  0     0  0
  5 15  1  6     0  0
 16  1  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 25  1  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24 26  2  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 15  1  0     0  0
 29 11  1  0     0  0
 30 22  1  0     0  0
 31 22  2  0     0  0
 32 28  1  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 34  2  0     0  0
 27 24  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00105>
6.08092190762393

$$$$

          11280714442D 1   1.00000     0.00000     0

 40 41  0     1  0            999 V2000
    6.5375   -2.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8167   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -2.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  8  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
 13  6  1  6     0  0
  7  1  1  0     0  0
  8 23  1  1     0  0
  9  8  1  0     0  0
  4 10  1  6     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14 22  1  0     0  0
 15 14  1  0     0  0
 16  3  2  0     0  0
 17  5  2  0     0  0
 18  6  2  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 30  1  0     0  0
 24  5  1  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27  6  1  0     0  0
 28  1  1  0     0  0
 29 32  1  0     0  0
 30 29  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 10  1  0     0  0
 34 10  1  0     0  0
 35 10  1  0     0  0
 36 13  1  0     0  0
 37 24  1  0     0  0
 38 36  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 21 14  2  0     0  0
 31 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00105>
7.67778070526608

$$$$

          11280715172D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    6.9417   -2.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3417   -2.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3167   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -1.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1792   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 28  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 15  2  0     0  0
 21 27  1  0     0  0
 22 13  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27 14  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 26  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 20 18  1  0     0  0
 29 17  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00105>
6.70996538863748

$$$$

          05140812122D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -5.3127    2.4774    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5976    2.8766    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8824    2.4774    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5976    3.6702    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.0279    2.8766    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1747    2.0645    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.4730    3.1947    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2919    1.7603    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4637    1.6516    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5902    1.3508    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7619    2.7798    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4676    0.8283    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7606    0.4155    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0451    0.8214    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0411    1.6447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7526    2.0621    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3360    0.4079    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3427   -0.4190    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3691   -0.8362    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0879   -0.4278    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0904    0.4023    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3780    0.8159    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8067    0.8134    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7972   -0.8441    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7918   -1.6710    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5041   -2.0873    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2223   -1.6779    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2237   -0.8478    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5108   -0.4353    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9394   -0.4359    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6540   -0.8498    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3699   -0.4379    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
  1  5  1  0     0  0
 18 19  1  0     0  0
  6 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  6 11  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 12  1  0     0  0
 21 23  1  0     0  0
  3  6  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
  3  7  1  0     0  0
 25 26  1  0     0  0
  2  4  2  0     0  0
 26 27  2  0     0  0
  3  8  1  0     0  0
 27 28  1  0     0  0
  9 16  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 20 24  1  0     0  0
 12 13  1  0     0  0
 28 30  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.34008379993015

><pIC50 value against TTDC00105>
8.69897000433602

$$$$

          11280714452D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    4.1542   -4.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -5.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -5.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -0.1750    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.5792   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -8.4292    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 19  1  0     0  0
  8 20  1  0     0  0
  9  8  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 24  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 25  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28  9  1  0     0  0
 29 30  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 23 19  2  0     0  0
 26 22  2  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00105>
5.54515513999149

$$$$

          11280714562D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    4.5667   -3.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3917   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917   -2.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5625   -4.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3375   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4917   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  9  3  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 21  1  0     0  0
 10  4  2  0     0  0
 11 17  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
  3 16  1  1     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21 23  2  0     0  0
 22 19  2  0     0  0
 23 20  1  0     0  0
 24 13  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 18 11  2  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.27572413039921

><pIC50 value against TTDC00105>
6.86966623150499

$$$$

          11280715022D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    4.3917   -1.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6750   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -1.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -4.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2417   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -3.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -2.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5042   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1000    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4  5  1  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 22  1  0     0  0
 12  3  1  0     0  0
 13  4  2  0     0  0
 14 20  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 17  2  0     0  0
 20 18  1  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 15  1  0     0  0
 26 15  2  0     0  0
 27  6  1  0     0  0
 28  5  1  0     0  0
 29 28  1  0     0  0
 30 32  2  0     0  0
 31 25  2  0     0  0
 32 26  1  0     0  0
 33 30  1  0     0  0
 34 33  1  0     0  0
 19 14  1  0     0  0
 21 11  1  0     0  0
 30 31  1  0     0  0
  8 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.0087739243075

$$$$

          08180812482D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -3.5922  -20.5896    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5922  -21.4201    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8770  -21.8329    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1573  -21.4201    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1573  -20.5896    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8770  -20.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8781  -19.3463    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4417  -20.1775    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7270  -20.5911    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0184  -21.0025    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3128  -19.8766    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1356  -21.3087    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0231  -21.8230    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6846  -22.2344    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3962  -21.8263    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3957  -21.0028    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6873  -20.5950    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083  -20.1785    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1109  -22.2401    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8266  -21.8280    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5372  -22.2431    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2524  -21.8317    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2537  -21.0051    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5340  -20.5915    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8219  -21.0053    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4408  -19.3517    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9688  -20.5921    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6841  -21.0047    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 23 27  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.2518119729938

><pIC50 value against TTDC00105>
7.10182351650232

$$$$

          11280715142D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    3.9042   -3.1292    0.0000 P   0  0  3  0  0  0           0  0  0
    4.4917   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12  9  1  0     0  0
 13 11  1  0     0  0
 12 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDC00105>
5.52287874528034

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7167   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
  3 12  1  1     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20 12  1  0     0  0
 21 15  1  0     0  0
 22 20  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDC00105>
5.69897000433602

$$$$

  SciTegic11161111432D

 34 37  0  0  0  0            999 V2000
    5.0583   -5.8428    0.0000 C   0  0
    4.3431   -5.4316    0.0000 N   0  0
    4.3403   -4.6090    0.0000 C   0  0  2  0  0  0
    5.0547   -4.1940    0.0000 C   0  0
    5.7699   -4.6053    0.0000 C   0  0
    6.4844   -4.1903    0.0000 C   0  0
    7.1995   -4.6016    0.0000 C   0  0
    7.2003   -5.4278    0.0000 C   0  0
    6.4858   -5.8428    0.0000 C   0  0
    5.7706   -5.4315    0.0000 C   0  0
    3.6251   -4.1977    0.0000 C   0  0
    3.6244   -3.3715    0.0000 O   0  0
    2.9127   -4.6090    0.0000 N   0  0
    2.1975   -4.1978    0.0000 O   0  0
    3.6275   -5.8431    0.0000 S   0  0
    3.6070   -6.6654    0.0000 C   0  0
    2.9319   -7.1361    0.0000 C   0  0
    3.1674   -7.9260    0.0000 C   0  0
    3.9898   -7.9464    0.0000 C   0  0
    4.2652   -7.1654    0.0000 S   0  0
    4.4624   -8.6252    0.0000 C   0  0
    4.9294   -9.3023    0.0000 C   0  0
    5.3984   -9.9831    0.0000 C   0  0
    5.0471  -10.7276    0.0000 C   0  0
    5.5141  -11.4048    0.0000 C   0  0
    6.3380  -11.3390    0.0000 C   0  0
    6.6929  -10.5924    0.0000 C   0  0
    6.2203   -9.9136    0.0000 C   0  0
    6.8050  -12.0161    0.0000 C   0  0
    7.6289  -11.9503    0.0000 C   0  0
    8.0995  -12.6254    0.0000 C   0  0
    8.9234  -12.5596    0.0000 C   0  0
    2.9083   -5.4292    0.0000 O   0  0
    2.8250   -6.0542    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
 11 12  2  0
 11 13  1  0
  3 11  1  1
 13 14  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  1  0
 15 16  1  0
 21 22  3  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 26 29  1  0
 22 23  1  0
 19 21  1  0
  2 15  1  0
 15 33  2  0
  1  2  1  0
 15 34  2  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00105>
7.95860731484177

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    1.7042   -2.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2667   -2.8917    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
    1.4625   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   11.7042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -2.5542    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
   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7 11  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10 27  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 17 10  2  0     0  0
 18  7  2  0     0  0
  8 19  1  1     0  0
 11 20  1  6     0  0
 21  1  1  0     0  0
 22 10  1  0     0  0
 23 12  1  0     0  0
 24 19  1  0     0  0
 25  4  2  0     0  0
 26  5  2  0     0  0
 27 35  1  0     0  0
 28 24  1  0     0  0
 29 20  1  0     0  0
 30 23  2  0     0  0
 31 23  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
 34 21  1  0     0  0
 35 34  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 25  1  0     0  0
 39 26  1  0     0  0
 40 33  2  0     0  0
 41 30  1  0     0  0
 42 31  2  0     0  0
 43 32  1  0     0  0
 44 40  1  0     0  0
 45 42  1  0     0  0
  5  4  1  0     0  0
 39 38  2  0     0  0
 43 44  2  0     0  0
 41 45  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
8.85387196432176

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 22  1  0     0  0
 16  1  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21  5  1  0     0  0
 22 19  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 27 26  1  0     0  0
 23 15  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00105>
6.09691001300806

$$$$

          11280715212D 1   1.00000     0.00000     0

 23 22  0     1  0            999 V2000
    2.4917   -1.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0375   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9417   -1.8000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8500   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -0.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.5542    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  3  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  5  1  0     0  0
  1  9  1  1     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  7  2  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
  6 15  1  6     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 14  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00105>
6.69897000433602

$$$$

          05140812122D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -4.8950  -18.4057    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1799  -18.0066    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4647  -18.4057    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.1799  -17.2129    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6102  -18.0066    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7572  -18.8186    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.0554  -17.6885    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8743  -19.1227    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0461  -19.2315    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1726  -19.5323    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3444  -18.1034    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0501  -20.0546    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3432  -20.4674    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6276  -20.0616    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6236  -19.2384    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3351  -18.8210    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0814  -20.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0749  -21.3019    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7866  -21.7192    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5053  -21.3107    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5078  -20.4806    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7955  -20.0672    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2241  -20.0697    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2146  -21.7271    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2092  -22.5540    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9215  -22.9703    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6396  -22.5608    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6410  -21.7309    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9282  -21.3182    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3568  -21.3190    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0714  -21.7329    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7871  -21.3210    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5016  -21.7348    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5005  -22.5606    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2174  -21.3229    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
  1  5  1  0     0  0
 18 19  1  0     0  0
  6 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  6 11  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 12  1  0     0  0
 21 23  1  0     0  0
  3  6  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
  3  7  1  0     0  0
 25 26  1  0     0  0
  2  4  2  0     0  0
 26 27  2  0     0  0
  3  8  1  0     0  0
 27 28  1  0     0  0
  9 16  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 20 24  1  0     0  0
 12 13  1  0     0  0
 28 30  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  6  9  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.27245874297144

><pIC50 value against TTDC00105>
9

$$$$

  SciTegic11161115462D

 35 38  0  0  0  0            999 V2000
   -3.4845  -18.8545    0.0000 C   0  0
   -4.2007  -19.2659    0.0000 C   0  0
   -4.2025  -20.0873    0.0000 C   0  0
   -3.4898  -20.5035    0.0000 N   0  0
   -2.7736  -20.0921    0.0000 C   0  0
   -2.7701  -19.2644    0.0000 C   0  0
   -2.7702  -18.4418    0.0000 S   0  0
   -2.3578  -17.7272    0.0000 O   0  0
   -3.1828  -17.7274    0.0000 O   0  0
   -2.0556  -18.8541    0.0000 C   0  0
   -2.0568  -19.6815    0.0000 C   0  0
   -1.3419  -20.0944    0.0000 C   0  0
   -0.6255  -19.6810    0.0000 C   0  0
   -0.6284  -18.8505    0.0000 C   0  0
   -1.3437  -18.4414    0.0000 C   0  0
    0.0896  -20.0924    0.0000 O   0  0
   -4.1991  -18.4421    0.0000 C   0  0
   -4.1993  -17.6171    0.0000 O   0  0
   -4.9135  -18.8548    0.0000 N   0  0
   -5.6281  -18.4425    0.0000 O   0  0
    0.8034  -19.6788    0.0000 C   0  0
    1.5152  -20.0906    0.0000 C   0  0
    2.2285  -19.6777    0.0000 C   0  0
    2.2277  -18.8518    0.0000 C   0  0
    1.5075  -18.4406    0.0000 C   0  0
    0.7972  -18.8559    0.0000 C   0  0
   -3.4927  -21.3285    0.0000 C   0  0
   -2.7799  -21.7394    0.0000 C   0  0
    2.9410  -18.4372    0.0000 O   0  0
    3.6566  -18.8476    0.0000 C   0  0
   -2.7814  -22.5613    0.0000 C   0  0
   -2.0695  -22.9722    0.0000 C   0  0
   -1.3562  -22.5603    0.0000 C   0  0
   -1.3594  -21.7333    0.0000 C   0  0
   -2.0719  -21.3262    0.0000 N   0  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 24 29  1  0
 15 10  1  0
 29 30  1  0
 28 31  2  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 32 33  2  0
  7  1  1  0
 33 34  1  0
  1  2  1  0
 34 35  2  0
 35 28  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
7.68613277963085

$$$$

          11280714452D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.2167   -4.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9292   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -4.2250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2167   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2375   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0167   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7000   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3542   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10 18  1  0     0  0
 11 10  3  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  5  1  0     0  0
 15  9  2  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21 22  1  0     0  0
 22 17  2  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25 19  1  0     0  0
 26 19  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
  5  8  2  0     0  0
 23 21  2  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
5.87942606879415

$$$$

          11280715022D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    3.1500   -4.1292    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4333   -6.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4292   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2875   -6.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -6.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583   -6.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  4  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 21  1  0     0  0
 16 15  1  0     0  0
 17  6  2  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 18  1  0     0  0
 21 19  2  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24  2  1  0     0  0
 25  6  1  0     0  0
 26 27  1  0     0  0
 27 23  2  0     0  0
 28 22  1  0     0  0
 29  5  1  0     0  0
 30  7  1  0     0  0
 31 33  1  0     0  0
 32 26  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 20 15  2  0     0  0
  9 31  1  0     0  0
 28 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00105>
6.2518119729938

$$$$

          11280715102D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    6.6042   -2.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0167   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -2.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4792   -4.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2542   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 19  1  0     0  0
 12 18  1  0     0  0
 13  5  2  0     0  0
 14 20  1  0     0  0
 15  6  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 14  1  0     0  0
 23  5  1  0     0  0
 24  6  1  0     0  0
 25 29  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 32  1  0     0  0
 21 14  2  0     0  0
 12  4  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61618463401957

><pIC50 value against TTDC00105>
6.37882371822496

$$$$

          11280715252D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -0.1958   -3.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9458   -3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1208   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7875   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -3.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5917   -3.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2625   -3.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4750   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6375   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8375   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8  9  1  6     0  0
  9  1  1  0     0  0
  6 10  1  1     0  0
 11  5  2  0     0  0
  7 12  1  6     0  0
 13  3  2  0     0  0
 14 15  1  0     0  0
 15  8  1  0     0  0
 16 22  1  0     0  0
 17 10  2  0     0  0
 18 27  2  0     0  0
 19 16  1  0     0  0
 20 12  1  0     0  0
 21 25  1  0     0  0
 22 26  2  0     0  0
 23 10  1  0     0  0
 24  5  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 31  1  0     0  0
 28 30  2  0     0  0
 29 11  1  0     0  0
 30 19  1  0     0  0
 31 19  2  0     0  0
 32 24  2  0     0  0
 33 32  1  0     0  0
  4 11  1  0     0  0
  7 14  1  0     0  0
 33 29  2  0     0  0
 21 16  2  0     0  0
 28 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.75448733218585

><pIC50 value against TTDC00105>
8.92081875395237

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 34  0     1  0            999 V2000
   -1.8208   -4.2750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1583   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -5.5500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2458   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4750   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -2.2167    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8208   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -1.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1000   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -3.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0958   -2.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7542   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3833   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125   -1.8042    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.2458   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -0.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6000   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8 18  1  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16 11  1  0     0  0
 10 17  1  6     0  0
 18 16  1  6     0  0
 19  7  2  0     0  0
 20  8  2  0     0  0
 21 13  2  0     0  0
 12 22  1  1     0  0
 23 13  1  0     0  0
 24  4  1  0     0  0
 25 18  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28 22  1  0     0  0
 29 17  1  0     0  0
 30 17  1  0     0  0
 31 17  1  0     0  0
 32 23  1  0     0  0
 33 28  1  0     0  0
 34 28  1  0     0  0
  5  4  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.38721614328026

><pIC50 value against TTDC00105>
6.80410034759077

$$$$

          11280714432D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -2.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7167   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.4792    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
  3  5  1  6     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15  4  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 25  2  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 28  2  0     0  0
 31 27  1  0     0  0
 32 30  1  0     0  0
 22 21  2  0     0  0
  6 14  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00105>
7.85387196432176

$$$$

          11280715082D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    4.7375    2.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -2.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5625    2.2583    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3167    2.9583    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417    2.9708    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7542    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8 29  1  1     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
  4 11  1  6     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  1  1  0     0  0
 16  1  1  0     0  0
 17  1  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21 18  1  0     0  0
 22 19  2  0     0  0
 23 22  1  0     0  0
 24 20  1  0     0  0
 25 14  1  0     0  0
 26 11  1  0     0  0
 27 31  1  0     0  0
 28 30  1  0     0  0
 29 28  1  0     0  0
 30 23  1  0     0  0
 31 25  1  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 33  1  0     0  0
 37 32  2  0     0  0
 38 35  1  0     0  0
 39 34  1  0     0  0
 40 36  2  0     0  0
 41 38  1  0     0  0
 21 23  2  0     0  0
 41 39  1  0     0  0
 40 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00105>
7.04431224968649

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    3.8875   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4833   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -6.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1958   -3.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1833   -7.5083    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4792   -9.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8917   -3.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5250   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8833   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7958   -3.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5917   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -3.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5958   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5833   -7.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8000   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -9.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2958    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -8.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792  -12.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  1  2  0     0  0
 11  3  2  0     0  0
  6 12  1  6     0  0
 13  3  1  0     0  0
  8 14  1  6     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 12  1  0     0  0
 13 20  1  1     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 24  2  0     0  0
 28 21  1  0     0  0
 29 22  2  0     0  0
 30 23  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
 31 30  2  0     0  0
 32 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00105>
8.18708664335714

$$$$

          11280715332D 1   1.00000     0.00000     0

 35 35  0     1  0            999 V2000
    1.4292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0000   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8125   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -1.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7083    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.0042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7167   -0.5792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7083   -0.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6375   -4.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750    0.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0125    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5 15  2  0     0  0
  6  2  1  0     0  0
 10  7  1  6     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15 22  1  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
  9 19  1  1     0  0
  8 20  1  6     0  0
 21 10  1  0     0  0
 22 25  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 27 28  1  0     0  0
 28 31  1  0     0  0
 29 26  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 27  1  0     0  0
 33 24  2  0     0  0
 34 23  1  0     0  0
 35 33  1  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00105>
5.79588001734407

$$$$

          11280715062D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
 10  4  2  0     0  0
  5 11  1  1     0  0
 12 19  1  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 18 11  1  0     0  0
 19 23  2  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 18  1  0     0  0
 25 18  1  0     0  0
 20 12  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.01772876696043

><pIC50 value against TTDC00105>
7.07058107428571

$$$$

          11280715342D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    6.4667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3125   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1875   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -5.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5917   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9125   -4.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4667   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -5.6667    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 23  1  0     0  0
 17 18  1  0     0  0
  8 18  1  1     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
  9 22  1  1     0  0
 23 17  1  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 16  1  0     0  0
 27 16  2  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  2  0     0  0
 32 30  2  0     0  0
 33 28  1  0     0  0
 29 33  2  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00105>
5.55284196865778

$$$$

          01230816052D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   11.1288  -13.2997    0.0000 S   0  0  3  0  0  0           0  0  0
   11.9537  -13.3119    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1166  -14.1246    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3563  -14.0323    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1784  -14.0408    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6020  -13.3217    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1884  -12.6024    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3651  -12.5985    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4244  -13.3267    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8372  -14.0444    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6596  -14.0495    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0658  -14.7681    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8909  -14.7728    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3132  -14.0548    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0743  -13.3381    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8938  -13.3431    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3129  -12.6287    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9003  -11.9154    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0727  -11.9129    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6610  -12.6261    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2983  -15.4914    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8813  -13.9960    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0564  -13.9838    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7881  -13.5543    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5616  -14.6420    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1272  -13.0618    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1409  -12.4748    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3039  -13.2874    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5769  -13.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7796  -14.3793    0.0000 N   0  0  0  0  0  0           0  0  0
  1  3  2  0     0  0
  2  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  2  1  0     0  0
  6  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 16  1  0     0  0
 15 11  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 15  2  0     0  0
 13 21  1  0     0  0
 22 23  1  0     0  0
 25 23  2  0     0  0
 24 26  2  0     0  0
  1 27  2  0     0  0
  1  2  1  0     0  0
 23 29  1  0     0  0
 29 24  1  0     0  0
 28 22  1  0     0  0
 28  1  1  0     0  0
 24 30  1  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.60695153358322

><pIC50 value against TTDC00105>
6.24641694110709

$$$$

          11280714532D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    4.4417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -3.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1625   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8750   -3.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4417   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5875   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3042   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -2.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.5750    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  2  9  1  1     0  0
  4 10  1  6     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16 15  2  0     0  0
 17 10  1  0     0  0
  7 18  1  1     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21 14  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 20  1  0     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 26  2  0     0  0
  7 29  1  6     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00105>
7.22914798835786

$$$$

  SciTegic11161115462D

 33 37  0  0  0  0            999 V2000
   -3.5804   -7.4253    0.0000 C   0  0
   -4.2966   -7.8367    0.0000 C   0  0
   -4.2983   -8.6581    0.0000 C   0  0
   -3.5856   -9.0743    0.0000 N   0  0
   -2.8694   -8.6629    0.0000 C   0  0
   -2.8660   -7.8353    0.0000 C   0  0
   -2.8660   -7.0126    0.0000 S   0  0
   -2.4537   -6.2981    0.0000 O   0  0
   -3.2787   -6.2983    0.0000 O   0  0
   -2.1514   -7.4250    0.0000 C   0  0
   -2.1526   -8.2523    0.0000 C   0  0
   -1.4378   -8.6652    0.0000 C   0  0
   -0.7213   -8.2519    0.0000 C   0  0
   -0.7242   -7.4213    0.0000 C   0  0
   -1.4396   -7.0122    0.0000 C   0  0
   -0.0062   -8.6632    0.0000 O   0  0
   -4.2949   -7.0130    0.0000 C   0  0
   -4.2951   -6.1880    0.0000 O   0  0
   -5.0093   -7.4256    0.0000 N   0  0
   -5.7239   -7.0133    0.0000 O   0  0
    0.7076   -8.2496    0.0000 C   0  0
    1.4194   -8.6614    0.0000 C   0  0
    1.4117   -7.0114    0.0000 C   0  0
    0.7013   -7.4267    0.0000 C   0  0
   -3.5885   -9.8993    0.0000 C   0  0
   -3.9985  -10.6113    0.0000 C   0  0
   -3.1735  -10.6142    0.0000 C   0  0
    2.1289   -7.4207    0.0000 C   0  0
    2.1356   -8.2446    0.0000 C   0  0
    2.8484   -8.6485    0.0000 O   0  0
    3.5592   -8.2331    0.0000 C   0  0
    3.5526   -7.4092    0.0000 C   0  0
    2.8351   -7.0007    0.0000 O   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 29  1  0
 11 12  1  0
 28 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
 26 25  1  0
 27 26  1  0
 25 27  1  0
  8  7  2  0
 13 14  1  0
 28 29  2  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
7.6675615400844

$$$$

          11280715332D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    6.1417   -7.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6167   -7.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1042   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -7.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -8.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -6.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -7.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -7.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2167   -6.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13 16  2  0     0  0
 14  8  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 20  2  0     0  0
 24 23  1  0     0  0
 15 13  1  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
6.52287874528034

$$$$

          11280715032D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
   -0.0625    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833    0.6750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9792    0.3875    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1000    0.3708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6208    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5875    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1375    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1833   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    0.7083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3333   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    1.7958    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13 28  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 27  1  0     0  0
 19 21  1  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
  5 25  1  6     0  0
 26  9  1  0     0  0
 27 24  1  0     0  0
 28 34  1  0     0  0
 29 18  1  0     0  0
 30 18  1  0     0  0
 31 26  1  0     0  0
 32 26  1  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
 16 19  2  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.18708664335714

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

          11280715482D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125    0.3708    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 13  1  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13 29  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18  9  2  0     0  0
 19  8  1  0     0  0
 20 28  2  0     0  0
 21 20  1  0     0  0
 22 11  2  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 19  2  0     0  0
 10 26  1  1     0  0
 27 23  2  0     0  0
 28 24  1  0     0  0
 29 35  2  0     0  0
 30 21  1  0     0  0
 31 21  2  0     0  0
 32  3  1  0     0  0
 33 11  1  0     0  0
 34 17  1  0     0  0
 35 31  1  0     0  0
 36 30  2  0     0  0
 37 16  1  0     0  0
 38 26  1  0     0  0
 39 26  1  0     0  0
 40 37  1  0     0  0
 41 37  1  0     0  0
 20 27  1  0     0  0
 36 29  1  0     0  0
  8  4  2  0     0  0
 17 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.52143350440616

><pIC50 value against TTDC00105>
5.96257350205938

$$$$

          11280714442D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2375   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  3  8  1  6     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  7  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  5  1  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 22  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.05551732784983

><pIC50 value against TTDC00105>
6.3936186348894

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    4.9375    0.1625    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6500   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625    0.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3750   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917    2.2583    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3667    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -0.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6542    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4875    3.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5042    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7917    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    0.1375    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 13  2  0     0  0
  5 25  1  0     0  0
  6 19  1  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15  6  2  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19 23  1  0     0  0
 20 14  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23 26  1  0     0  0
 24 31  1  0     0  0
 25 32  1  0     0  0
 26 30  1  0     0  0
 27 18  1  0     0  0
 28  9  1  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 27  1  0     0  0
 32 27  1  0     0  0
 33  7  2  0     0  0
 34 10  2  0     0  0
 35 16  1  0     0  0
 36 17  1  0     0  0
 37 13  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 26 29  2  0     0  0
 24  5  1  0     0  0
  7  4  1  0     0  0
 35 36  1  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.22184874961636

><pIC50 value against TTDC00105>
5.92081875395237

$$$$

          11280715132D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    3.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9042   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3375   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6 24  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
  3 10  1  6     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13 29  1  0     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16 31  1  0     0  0
 17 20  1  0     0  0
 18 15  1  0     0  0
 19 21  1  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 10  1  0     0  0
 24 36  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27 28  1  0     0  0
  7 28  1  1     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32 14  1  0     0  0
 33 17  1  0     0  0
 34 23  1  0     0  0
 35 23  1  0     0  0
 36 37  1  0     0  0
 37 32  1  0     0  0
 38 35  1  0     0  0
 39 34  1  0     0  0
 40 38  1  0     0  0
 19 17  2  0     0  0
 39 40  1  0     0  0
 30 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.698970004336

><pIC50 value against TTDC00105>
8.58335949266172

$$$$

          11280715072D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    4.0042   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -6.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1542   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -6.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2917   -6.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7250   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1500   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8625   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6 23  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
  3 10  1  6     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13 28  1  0     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16 30  1  0     0  0
 17 19  2  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 16  2  0     0  0
 22 10  1  0     0  0
 23 35  1  0     0  0
 24  6  1  0     0  0
 25  6  1  0     0  0
 26 27  1  0     0  0
  7 27  1  1     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 14  1  0     0  0
 32 17  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 36  1  0     0  0
 36 31  1  0     0  0
 37 33  1  0     0  0
 38 34  1  0     0  0
 39 38  1  0     0  0
 17 18  1  0     0  0
 39 37  1  0     0  0
 13 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.98716277529483

><pIC50 value against TTDC00105>
6.44611697335613

$$$$

          11280715342D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    6.8167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5417   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9417   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -3.5875    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  1  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 21  1  0     0  0
 16 17  1  0     0  0
  8 17  1  1     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21 16  1  0     0  0
 22 13  2  0     0  0
 23 13  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 28 23  2  0     0  0
 29 24  2  0     0  0
 30 26  2  0     0  0
 31 28  1  0     0  0
 27 31  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00105>
6.32330639037513

$$$$

          05270816392D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    0.6298   -1.3971    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6256   -2.2229    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3348   -2.6371    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3431   -0.9856    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6359   -2.6693    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8101   -2.6693    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5531   -1.8844    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2230   -1.3971    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8887   -1.8844    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2242   -0.5714    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5098   -0.1574    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5110    0.6684    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7940   -0.5692    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7976   -1.3984    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0859   -1.8100    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6318   -0.5729    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0845   -0.1566    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0478   -3.0487    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9201   -3.3513    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.0586    0.2529    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0459   -3.8730    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7549   -4.2845    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4703   -3.8763    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4722   -3.0520    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7587   -2.6359    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1817   -4.2916    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1774   -5.1185    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8902   -5.5339    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6078   -5.1236    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6082   -4.2935    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8948   -3.8818    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3235   -3.8807    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8867   -6.3597    0.0000 C   0  0  0  0  0  0           0  0  0
  9  5  1  0     0  0
  3 18  1  0     0  0
  3 19  2  0     0  0
  8 10  1  6     0  0
  3 20  2  0     0  0
  1  2  1  0     0  0
  4 21  2  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  1  4  1  0     0  0
 22 23  1  0     0  0
 18 24  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 18 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
 29 30  2  0     0  0
  8  9  1  0     0  0
 30 31  1  0     0  0
 13 17  1  0     0  0
 31 32  2  0     0  0
 14 15  1  0     0  0
 32 33  1  0     0  0
 15  1  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 26 29  1  0     0  0
  1 16  1  0     0  0
 33 35  1  0     0  0
 16 17  1  0     0  0
 31 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.5016894462104

><pIC50 value against TTDC00105>
5.66614985489745

$$$$

          11280715522D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -2.0265   -0.1036    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8457   -0.9086    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0690   -1.1621    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4539   -0.6077    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6274    0.2009    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4130    0.4522    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4572   -1.4661    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.0148   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9043   -2.0776    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0688   -2.0236    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8494   -1.7677    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4609   -2.3252    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0276   -0.9634    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8905   -2.8280    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1036   -3.0793    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4571   -4.5271    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2851   -4.4808    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0181   -5.2188    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2209   -5.0043    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1766   -4.1850    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4779   -3.7324    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6426   -5.5928    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8518   -6.3812    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6573   -6.5998    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2355   -6.0101    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9253   -3.8881    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0131    0.7530    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5986    1.3025    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2156    1.8555    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9981    1.5932    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6146    2.1410    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4537    2.9449    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6703    3.2086    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0522    2.6631    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0711    3.4949    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  2  0     0  0
  7 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 11 13  2  0     0  0
 10 14  1  0     0  0
 14 15  1  0     0  0
 16 17  2  0     0  0
 16 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 19 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 18 25  2  0     0  0
 16 26  1  0     0  0
 20 26  1  0     0  0
 15 26  1  0     0  0
  5 27  1  0     0  0
  1  2  2  0     0  0
 27 28  3  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  4  2  0     0  0
 29 30  2  0     0  0
  4  5  1  0     0  0
 30 31  1  0     0  0
  5  6  2  0     0  0
 31 32  2  0     0  0
  6  1  1  0     0  0
 32 33  1  0     0  0
  2  7  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
7.55284196865778

$$$$

  SciTegic03161210572D

 29 32  0  0  0  0            999 V2000
   15.4444  -25.2958    0.0000 C   0  0
   15.4432  -26.1232    0.0000 C   0  0
   16.1581  -26.5360    0.0000 C   0  0
   16.1563  -24.8830    0.0000 C   0  0
   16.8716  -25.2922    0.0000 C   0  0
   16.8719  -26.1186    0.0000 C   0  0
   17.6580  -26.3738    0.0000 O   0  0
   17.6576  -25.0366    0.0000 C   0  0
   18.1418  -25.7031    0.0000 C   0  0
   18.9591  -25.6162    0.0000 C   0  0
   19.2932  -24.8635    0.0000 C   0  0
   18.8040  -24.1968    0.0000 C   0  0
   17.9884  -24.2870    0.0000 C   0  0
   14.7284  -26.5351    0.0000 S   0  0
   14.0143  -26.1220    0.0000 N   0  0
   14.3083  -27.2458    0.0000 O   0  0
   15.1333  -27.2458    0.0000 O   0  0
   13.2995  -26.5340    0.0000 C   0  0  2  0  0  0
   12.5854  -26.1209    0.0000 C   0  0
   13.2989  -27.3590    0.0000 C   0  0
   12.5841  -27.7709    0.0000 C   0  0
   14.0130  -27.7720    0.0000 C   0  0
   12.5860  -25.2959    0.0000 O   0  0
   11.8706  -26.5328    0.0000 O   0  0
   19.1322  -23.4378    0.0000 C   0  0
   19.9383  -23.2621    0.0000 S   0  0
   20.0203  -22.4412    0.0000 C   0  0
   19.2648  -22.1095    0.0000 C   0  0
   18.7161  -22.7255    0.0000 N   0  0
  3  6  2  0
  2 14  1  0
  6  7  1  0
 14 15  1  0
  7  9  1  0
 14 16  2  0
  8  5  1  0
 14 17  2  0
  1  2  2  0
 15 18  1  0
  5  4  2  0
 18 19  1  0
  8  9  2  0
 18 20  1  1
  4  1  1  0
 20 21  1  0
  9 10  1  0
 20 22  1  0
  5  6  1  0
 19 23  2  0
 10 11  2  0
 19 24  1  0
 25 26  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
 13  8  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  2  0
 12 25  1  0
M  END

><pIC50 value against TTDC00104>
6.30016227413275

><pIC50 value against TTDC00105>
5.59687947882418

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    1.1000   -0.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.0208    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4708   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    2.1833    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2375   -0.3750    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1833   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6917   -0.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7500   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3750    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    1.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    1.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9417    0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    2.2583    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0333   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -0.0292    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 13  2  0     0  0
  5 17  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8 24  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17 21  1  0     0  0
 18 14  2  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21 25  1  0     0  0
 22  8  1  0     0  0
 23 30  1  0     0  0
 24 31  1  0     0  0
 25 28  2  0     0  0
 26 16  1  0     0  0
 27  9  1  0     0  0
 28 20  1  0     0  0
 29 19  2  0     0  0
 30 26  1  0     0  0
 31 26  1  0     0  0
 32  6  2  0     0  0
 33 10  2  0     0  0
 34 22  1  0     0  0
 35 13  1  0     0  0
 36 34  1  0     0  0
 37 34  1  0     0  0
 38 39  2  0     0  0
 39 33  1  0     0  0
 29 25  1  0     0  0
 23  8  1  0     0  0
  6  4  1  0     0  0
 38 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00105>
5.82390874094432

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    3.0250   -6.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0750   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7042   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6250   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7417   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2042   -7.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2167   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6250   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2542   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3000   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3000   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10 14  1  0     0  0
 11  7  1  0     0  0
 14 12  1  6     0  0
 13 10  1  0     0  0
 14 30  1  0     0  0
 15  3  2  0     0  0
 16  2  2  0     0  0
 17  7  2  0     0  0
 18  6  2  0     0  0
 19 12  2  0     0  0
  9 20  1  6     0  0
 21  1  1  0     0  0
 13 22  1  1     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 22  1  0     0  0
 26  5  1  0     0  0
 27  4  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 29  1  0     0  0
 31 20  1  0     0  0
 32 23  1  0     0  0
 33 23  2  0     0  0
 34 28  1  0     0  0
 35 28  2  0     0  0
 36 31  1  0     0  0
 37 31  1  0     0  0
 38 27  2  0     0  0
 39 26  2  0     0  0
 40 33  1  0     0  0
 41 32  2  0     0  0
 42 35  1  0     0  0
 43 34  2  0     0  0
 44 40  2  0     0  0
 45 42  2  0     0  0
  5  4  2  0     0  0
 38 39  1  0     0  0
 45 43  1  0     0  0
 44 41  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.24412514432751

><pIC50 value against TTDC00105>
6.85387196432176

$$$$

          11280714472D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.13076828026902

><pIC50 value against TTDC00105>
6.50863830616573

$$$$

          11280715252D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
   -1.2083   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0208   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8708   -0.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8500   -1.9917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -1.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5167   -1.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8417   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.7750    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3625   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    2.0583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.6583    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  7  1  6     0  0
  9  6  1  0     0  0
  6 10  1  1     0  0
  9 11  1  6     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 21  2  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 11  1  0     0  0
 20 26  2  0     0  0
 21 27  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 10  1  0     0  0
 25 28  1  0     0  0
 26 19  1  0     0  0
 27 19  2  0     0  0
 28 23  2  0     0  0
 29 22  1  0     0  0
 30 25  1  0     0  0
 31  5  1  0     0  0
 32  5  1  0     0  0
  5  4  1  0     0  0
  9 15  1  0     0  0
 16 20  1  0     0  0
 29 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.24260397120698

><pIC50 value against TTDC00105>
8.0268721464003

$$$$

          11280715342D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    7.5500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2750   -4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8292   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9875   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2667   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  6  8  1  6     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  9  1  0     0  0
 12  5  2  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17  4  1  0     0  0
 18 16  1  0     0  0
 19 29  1  0     0  0
 20 21  1  0     0  0
  9 21  1  1     0  0
 22  8  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 13  2  0     0  0
 26 13  1  0     0  0
 27 14  2  0     0  0
 28 14  1  0     0  0
 29 20  1  0     0  0
 30 19  1  0     0  0
 31 19  2  0     0  0
 32 26  2  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35 25  1  0     0  0
 36 31  1  0     0  0
 37 30  2  0     0  0
 38 34  1  0     0  0
 39 36  2  0     0  0
 40 32  1  0     0  0
 33 38  2  0     0  0
 35 40  2  0     0  0
 39 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00105>
6.24412514432751

$$$$

  SciTegic01161211252D

 29 31  0  0  0  0            999 V2000
    4.3340   -4.5242    0.0000 C   0  0
    3.6124   -4.9300    0.0000 C   0  0
    3.6097   -5.7532    0.0000 C   0  0
    4.3165   -6.1716    0.0000 N   0  0
    5.0328   -5.7659    0.0000 C   0  0
    5.0382   -4.9353    0.0000 C   0  0
    5.7604   -4.5241    0.0000 C   0  0
    5.7588   -5.3540    0.0000 C   0  0
    6.4735   -5.7685    0.0000 C   0  0
    7.1905   -5.3532    0.0000 C   0  0
    7.1903   -4.5229    0.0000 C   0  0
    6.4708   -4.1095    0.0000 C   0  0
    7.9021   -5.7712    0.0000 S   0  0
    5.0462   -4.1101    0.0000 S   0  0
    3.6201   -4.1107    0.0000 C   0  0
    3.6198   -3.2844    0.0000 O   0  0
    4.4615   -3.5264    0.0000 O   0  0
    5.6287   -3.5264    0.0000 O   0  0
    4.3165   -6.9978    0.0000 C   0  0
    8.6176   -5.3611    0.0000 C   0  0
    9.3254   -5.7793    0.0000 C   0  0
   10.0359   -5.3742    0.0000 C   0  0
   10.0435   -4.5529    0.0000 C   0  0
    9.3274   -4.1391    0.0000 C   0  0
    8.6213   -4.5478    0.0000 C   0  0
    5.0303   -7.4067    0.0000 C   0  0
    5.7437   -7.8219    0.0000 C   0  0
    2.9066   -4.5249    0.0000 N   0  0
    2.1928   -4.1113    0.0000 O   0  0
  1  2  1  0
  1 15  1  0
  7  8  2  0
  1  6  1  0
 15 16  2  0
  8  9  1  0
  2  3  1  0
 14 17  2  0
  9 10  2  0
 14 18  2  0
  3  4  1  0
  4 19  1  0
 10 11  1  0
 13 20  1  0
  4  5  1  0
 20 21  2  0
 11 12  2  0
 21 22  1  0
 12  7  1  0
 22 23  2  0
  5  6  1  0
 23 24  1  0
 10 13  1  0
 24 25  2  0
 25 20  1  0
 19 26  1  0
  7 14  1  0
 26 27  3  0
 14  1  1  0
 15 28  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00104>
9.48148606012211

><pIC50 value against TTDC00105>
7.88605664769316

$$$$

  SciTegic01161211243D

 33 34  0  0  0  0            999 V2000
    2.5988   -1.5004    0.0000 S   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.2014   -3.0021    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    3.6377   -2.1009    0.0000 O   0  0
    2.5984   -2.7004    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
    4.1630   -3.6035    0.0000 O   0  0
   -2.6024    2.6977    0.0000 O   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
    6.5020   -3.7510    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   15.4969   -1.1267    0.0000 Cl  0  0
    6.4990   -0.7516    0.0000 C   0  0
    6.5041   -4.9510    0.0000 O   0  0
   10.3987   -1.5029    0.0000 C   0  0
    7.7988   -1.5020    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    9.0990   -0.7525    0.0000 C   0  0
   11.6994   -0.7556    0.0000 C   0  0
   10.3958   -3.0029    0.0000 C   0  0
   11.6933   -3.7556    0.0000 C   0  0
   12.9969   -1.5082    0.0000 C   0  0
   12.9938   -3.0082    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  6  1  0
  1  7  2  0
  1  8  2  0
  5  9  1  0
  4 10  2  0
  5 11  2  0
  5 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  2  0
  9 17  1  0
 15 17  2  0
  9 18  2  0
 16 18  1  0
  3 20  1  0
 14 21  1  0
 20 23  1  0
 12 24  1  0
 12 25  2  0
 13 26  1  0
 24 26  2  0
 13 27  2  0
 25 27  1  0
 22 28  1  0
 23 28  1  0
 22 29  2  0
 22 30  1  0
 30 31  2  0
 29 32  1  0
 31 33  1  0
 32 33  2  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00105>
7

$$$$

          11280714452D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    3.7167   -4.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7167   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -5.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24  7  1  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 10 16  1  0     0  0
 23 21  2  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00105>
6.10957898119909

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    1.4625   -4.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7125   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5792   -5.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0375   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8667   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9167   -4.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1292   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -6.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792    0.3583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.5500   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  8  4  1  6     0  0
  5  9  1  0     0  0
  6  2  2  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9 10  1  6     0  0
 10  1  1  0     0  0
  5 11  1  1     0  0
 12  7  2  0     0  0
 13 18  1  0     0  0
 14  4  2  0     0  0
 15  4  2  0     0  0
 16  4  1  0     0  0
 17  3  2  0     0  0
 18  9  1  0     0  0
 19 23  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 20  1  0     0  0
 23 34  2  0     0  0
 24 33  1  0     0  0
 25 20  2  0     0  0
 26 11  1  0     0  0
 27 32  2  0     0  0
 28 29  1  0     0  0
 29 16  1  0     0  0
 30  7  1  0     0  0
 31 22  2  0     0  0
 32 25  1  0     0  0
 33 28  2  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36 12  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 12  6  1  0     0  0
  8 13  1  0     0  0
 38 36  2  0     0  0
 24 19  2  0     0  0
 27 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.41680122603138

><pIC50 value against TTDC00105>
6.59687947882418

$$$$

          11280715202D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    2.8167   -7.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2417   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -8.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8875   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0042   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3667   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3667   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3292   -8.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -8.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8500   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5625   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5625   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10 14  1  0     0  0
 11  7  1  0     0  0
 14 12  1  6     0  0
 13 10  1  0     0  0
 14 30  1  0     0  0
 15  3  2  0     0  0
 16  2  2  0     0  0
 17  7  2  0     0  0
 18  6  2  0     0  0
 19 12  2  0     0  0
  9 20  1  6     0  0
 13 21  1  1     0  0
 22  1  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 21  1  0     0  0
 26  5  1  0     0  0
 27  4  1  0     0  0
 28 25  1  0     0  0
 29 20  1  0     0  0
 30 36  1  0     0  0
 31 23  1  0     0  0
 32 23  2  0     0  0
 33 28  1  0     0  0
 34 28  2  0     0  0
 35 22  1  0     0  0
 36 35  1  0     0  0
 37 29  1  0     0  0
 38 29  1  0     0  0
 39 26  2  0     0  0
 40 27  2  0     0  0
 41 32  1  0     0  0
 42 31  2  0     0  0
 43 34  1  0     0  0
 44 33  2  0     0  0
 45 41  2  0     0  0
 46 43  2  0     0  0
  5  4  2  0     0  0
 40 39  1  0     0  0
 46 44  1  0     0  0
 45 42  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.06550154875643

><pIC50 value against TTDC00105>
8.09691001300806

$$$$

          11280715192D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    8.4667   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -6.3500    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3667   -7.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2250   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -5.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7750   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -6.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -6.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -5.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.7000    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5792   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  7  2  0     0  0
 11 12  1  0     0  0
 12  9  1  0     0  0
  5 13  1  6     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
  9 16  1  1     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 13  1  0     0  0
 20 18  1  0     0  0
 21  7  1  0     0  0
 22 16  1  0     0  0
 23 10  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 28  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 30  1  0     0  0
 10  6  1  0     0  0
 29 23  2  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8.2518119729938

$$$$

  SciTegic08041117222D

 43 46  0  0  0  0            999 V2000
    8.1337  -11.3530    0.0000 N   0  0
    8.4258  -12.1241    0.0000 N   0  0
    9.2500  -12.0877    0.0000 C   0  0
    9.4701  -11.2926    0.0000 N   0  0
    8.7819  -10.8377    0.0000 N   0  0
    9.7120  -12.7713    0.0000 C   0  0
    9.3492  -13.5128    0.0000 C   0  0
    9.8105  -14.1958    0.0000 C   0  0
   10.6344  -14.1377    0.0000 C   0  0
   10.9947  -13.3908    0.0000 C   0  0
   10.5312  -12.7109    0.0000 C   0  0
   11.0974  -14.8206    0.0000 O   0  0
   10.7375  -15.5630    0.0000 C   0  0
    0.9875  -10.5875    0.0000 C   0  0
    0.9875  -11.4125    0.0000 C   0  0
    1.6995  -11.8209    0.0000 N   0  0
    2.4115  -11.4125    0.0000 C   0  0
    2.4115  -10.5875    0.0000 C   0  0
    1.6995  -10.1709    0.0000 C   0  0
    0.9601   -9.7848    0.0000 C   0  0
    0.2643  -10.2281    0.0000 N   0  0
    0.9242   -8.9606    0.0000 O   0  0
   -0.4675   -9.8470    0.0000 O   0  0
    2.4083   -9.7542    0.0000 S   0  0
    3.1260  -10.1611    0.0000 C   0  0
    2.8167   -9.0375    0.0000 O   0  0
    1.8208   -9.1667    0.0000 O   0  0
    3.1287  -10.9845    0.0000 C   0  0
    3.8455  -11.3913    0.0000 C   0  0
    4.5577  -10.9731    0.0000 C   0  0
    4.5486  -10.1439    0.0000 C   0  0
    3.8312   -9.7408    0.0000 C   0  0
    5.2759  -11.3791    0.0000 O   0  0
    5.9866  -10.9600    0.0000 C   0  0
    6.7048  -11.3660    0.0000 C   0  0
    7.4155  -10.9470    0.0000 C   0  0
   11.2005  -16.2458    0.0000 F   0  0
    9.9146  -15.6225    0.0000 F   0  0
   10.3208  -16.2750    0.0000 F   0  0
    1.6995  -12.6417    0.0000 C   0  0
    0.9887  -13.0521    0.0000 C   0  0
    0.9887  -13.8729    0.0000 O   0  0
    0.2778  -14.2833    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
 30 31  1  0
 20 22  2  0
 31 32  2  0
 32 25  1  0
 15 16  1  0
 30 33  1  0
 21 23  1  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
 19 24  1  0
 35 36  1  0
 17 18  1  0
 24 25  1  0
 18 19  1  0
 24 26  2  0
 24 27  2  0
 19 20  1  0
 25 28  2  0
 14 15  1  0
 28 29  1  0
 20 21  1  0
 29 30  2  0
 14 19  1  0
 36  1  1  0
  7  8  1  0
 13 37  1  0
  8  9  2  0
 13 38  1  0
  9 10  1  0
 13 39  1  0
 10 11  2  0
 16 40  1  0
 11  6  1  0
 40 41  1  0
  9 12  1  0
 41 42  1  0
 12 13  1  0
 42 43  1  0
M  END

><pIC50 value against TTDC00104>
6.63827216398241

><pIC50 value against TTDC00105>
8.06048074738138

$$$$

  SciTegic01161211212D

 21 23  0  0  0  0            999 V2000
   -4.8280    0.8193    0.0000 C   0  0
   -4.1598    0.3374    0.0000 N   0  0
   -3.4950    0.8240    0.0000 C   0  0
   -3.7524    1.6066    0.0000 C   0  0
   -4.5761    1.6037    0.0000 N   0  0
   -3.3391    2.3218    0.0000 C   0  0
   -2.5136    2.3216    0.0000 N   0  0
   -2.0320    1.6517    0.0000 N   0  0
   -2.0317    2.9873    0.0000 C   0  0
   -1.2466    2.7321    0.0000 C   0  0
   -1.2492    1.9071    0.0000 C   0  0
   -0.5371    1.4943    0.0000 C   0  0
    0.1780    1.9052    0.0000 C   0  0
    0.1765    2.7334    0.0000 C   0  0
   -0.5361    3.1426    0.0000 C   0  0
   -2.7090    0.5715    0.0000 O   0  0
   -5.6122    0.5615    0.0000 O   0  0
   -2.2874    3.7723    0.0000 O   0  0
   -4.3370    2.1893    0.0000 C   0  0
    0.8905    3.1477    0.0000 O   0  0
    1.6064    2.7364    0.0000 C   0  0
  4  5  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  4  6  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15 10  1  0
  7  8  1  0
  3 16  2  0
  2  3  1  0
  1 17  2  0
  3  4  1  0
  9 18  2  0
  8 11  1  0
  4 19  1  0
 10  9  1  0
 14 20  1  0
  9  7  1  0
 20 21  1  0
M  END

><pIC50 value against TTDC00104>
5.33733659042596

><pIC50 value against TTDC00105>
5

$$$$

          11280714482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.33441900898205

><pIC50 value against TTDC00105>
7.76955107862173

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDC00105>
7.1890957193313

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -0.4833    0.5958    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7875   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4875   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5000   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7500   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -0.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5750   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9167    0.7333    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.0417   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 10  2  0     0  0
 17  8  2  0     0  0
 18  7  1  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 18  2  0     0  0
  9 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 36  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 11  1  0     0  0
 33 10  1  0     0  0
 34 16  1  0     0  0
 35 29  1  0     0  0
 36 30  2  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 16 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.76955107862173

><pIC50 value against TTDC00105>
6.84163750790475

$$$$

          11280715332D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    5.9542   -3.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2417   -3.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7167   -4.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7000   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4750   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 16 18  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00105>
7.79588001734407

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  3  8  1  1     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12 11  2  0     0  0
 13  4  2  0     0  0
  5 14  1  1     0  0
 15  6  2  0     0  0
 16  4  1  0     0  0
 17 19  1  0     0  0
 18  6  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 25  1  0     0  0
 22 32  1  0     0  0
 23 26  1  0     0  0
 24 18  1  0     0  0
 25 27  2  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 16  1  0     0  0
 29 21  1  0     0  0
 30 14  1  0     0  0
 31 10  1  0     0  0
 32 28  1  0     0  0
 33 17  1  0     0  0
 34 30  1  0     0  0
 35 30  1  0     0  0
 36 31  2  0     0  0
 37 33  2  0     0  0
 10 17  2  0     0  0
 36 37  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09151498112135

><pIC50 value against TTDC00105>
5.72124639904717

$$$$

  SciTegic05061116452D

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

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00105>
6.22184874961636

$$$$

          11280714562D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.6542    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7875   -1.6917    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0708   -1.0167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    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  9  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 21  1  0     0  0
 16 22  2  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
  3 20  1  1     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25  5  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 23 11  2  0     0  0
 15  9  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00105>
8.04575749056067

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    6.8292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2750   -4.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8292   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9875   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0750   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1000    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 24  1  0     0  0
 18 19  1  0     0  0
  8 19  1  1     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
  9 23  1  1     0  0
 24 18  1  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 30 34  2  0     0  0
 32 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.48148606012211

><pIC50 value against TTDC00105>
7.74472749489669

$$$$

          11280715022D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    2.9292   -1.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2125   -0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4917   -1.2750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -2.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6417   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167    1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 15  1  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 14  8  2  0     0  0
 26 28  1  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00105>
5.6675615400844

$$$$

  CDK    9/16/09,9:59

 34 35  0  0  0  0  0  0  0  0999 V2000
   -5.2056   -1.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    1.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -0.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -2.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -1.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
  7 18  1  0  0  0  0 
  1  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 34  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 12  2  0  0  0  0 
 34 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  1  1  0  0  0 
 13 14  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  1  2  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  4  2  0  0  0  0 
  6  8  1  1  0  0  0 
 11 16  1  0  0  0  0 
 24 29  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 26  2  0  0  0  0 
 27 29  2  0  0  0  0 
 12 15  1  0  0  0  0 
 19 30  1  6  0  0  0 
 15 13  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 16  2  0  0  0  0 
 30 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.21467016498923

><pIC50 value against TTDC00105>
7.39794000867204

$$$$

          11280715012D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    2.7125   -4.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9917   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -4.2292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1500   -6.6917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8708   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -5.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5625   -6.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4292   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -6.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0125   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2958   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0125   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -8.7500    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  8  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  4  1  0     0  0
 14  5  2  0     0  0
 15 21  1  0     0  0
 16 15  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 18  1  0     0  0
 21 19  2  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24  5  1  0     0  0
 25  6  1  0     0  0
 26 29  1  0     0  0
 27 13  1  0     0  0
 28 22  1  0     0  0
 29 23  2  0     0  0
 30  7  1  0     0  0
 31 33  1  0     0  0
 32 26  1  0     0  0
 33 30  1  0     0  0
 34 36  1  0     0  0
 35 24  1  0     0  0
 36 35  1  0     0  0
 37 27  2  0     0  0
 38 27  1  0     0  0
 39 32  1  0     0  0
 40 34  1  0     0  0
 41 37  1  0     0  0
 42 38  2  0     0  0
 43 42  1  0     0  0
 15 20  2  0     0  0
  8 31  1  0     0  0
 28 26  2  0     0  0
 41 43  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00105>
6.67778070526608

$$$$

          11280715072D 1   1.00000     0.00000     0

 47 49  0     1  0            999 V2000
   12.6375   -3.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3500   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6292   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
   13.3500   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5 20  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 24  1  0     0  0
 10 13  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  9  1  0     0  0
  4 16  1  6     0  0
 17  5  2  0     0  0
 18  9  2  0     0  0
 19 10  2  0     0  0
 20 25  1  0     0  0
 21  6  2  0     0  0
 22  6  1  0     0  0
 23 10  1  0     0  0
 24 37  1  0     0  0
 25 15  1  0     0  0
 26 33  2  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 30 42  1  0     0  0
 31 26  1  0     0  0
 32 35  2  0     0  0
 33 36  1  0     0  0
 34 23  1  0     0  0
 35 30  1  0     0  0
 36 30  2  0     0  0
 37 41  1  0     0  0
 38 16  1  0     0  0
 39 40  1  0     0  0
 11 40  1  1     0  0
 41 29  1  0     0  0
 42 39  1  0     0  0
 43 38  1  0     0  0
 44 38  1  0     0  0
 45 44  1  0     0  0
 46 43  1  0     0  0
 47 45  1  0     0  0
 27 29  2  0     0  0
 47 46  1  0     0  0
 26 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.5228787452803

><pIC50 value against TTDC00105>
8.19722627470802

$$$$

          11280715322D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    0.0167   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0167   -1.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6667   -3.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4875   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0250   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6500   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  7  3  1  1     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
  5 10  1  6     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  6  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 23  1  0     0  0
 23  8  1  0     0  0
 24 22  2  0     0  0
 25 27  2  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 32  1  0     0  0
 31 29  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
  7 10  1  0     0  0
 25 26  1  0     0  0
  8 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
7.33724216831843

$$$$

          11280715172D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
   10.2417   -1.6167    0.0000 S   0  0  3  0  0  0           0  0  0
   10.1792   -2.2417    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6000   -2.6417    0.0000 C   0  0  1  0  0  0           0  0  0
    9.6792   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.2417    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5917   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2417   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7417   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0000   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1167   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6667   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8167   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2500   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8792    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4542    0.7875    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  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  3  7  1  1     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  7  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16 11  2  0     0  0
 17 19  2  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 17 18  1  0     0  0
  7  6  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.35556141053216

><pIC50 value against TTDC00105>
6.53313237964589

$$$$

          11280715032D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    0.9292   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667   -0.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4042   -0.3792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1083   -0.6792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6333   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792    0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0375   -2.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8125   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  6  2  0     0  0
 11  7  2  0     0  0
 12 31  1  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15 20  1  0     0  0
 16  9  1  0     0  0
 17 32  1  0     0  0
 18 25  1  0     0  0
 19 21  1  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 27  2  0     0  0
 26 17  2  0     0  0
 27 17  1  0     0  0
  4 28  1  1     0  0
  5 29  1  6     0  0
 30 28  1  0     0  0
 31 36  1  0     0  0
 32 30  1  0     0  0
 33 14  1  0     0  0
 34 18  1  0     0  0
 35 29  1  0     0  0
 36 35  1  0     0  0
 15 19  2  0     0  0
 18 24  2  0     0  0
 15 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00105>
8.04095860767891

$$$$

          11280715092D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    1.4167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -3.0792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0125   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.6667    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7250   -2.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4167   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.7167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.8417    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
  8 14  1  1     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
 19 22  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 13  1  0     0  0
 25  9  1  0     0  0
 26 19  1  0     0  0
 27 15  2  0     0  0
 28 15  1  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 23 19  2  0     0  0
 32 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00105>
7.14266750356873

$$$$

          11280715342D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    6.4667   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -4.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1792   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -5.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6125   -4.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.8917   -4.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4667   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -5.6542    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 23  1  0     0  0
 17 18  1  0     0  0
  8 18  1  1     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
  9 22  1  6     0  0
 23 17  1  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 16  1  0     0  0
 27 16  2  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  2  0     0  0
 32 30  2  0     0  0
 33 28  1  0     0  0
 29 33  2  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.80134291304558

><pIC50 value against TTDC00105>
5.27164621797877

$$$$

          11280715102D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    3.5292   -5.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -5.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4292   -5.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4042   -7.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -6.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -6.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -8.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -8.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3792   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -8.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -3.8625    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 12  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 22  1  0     0  0
 13 21  1  0     0  0
 14  5  2  0     0  0
 15 25  2  0     0  0
 16 15  1  0     0  0
 17 23  1  0     0  0
 18  6  2  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23  8  1  0     0  0
 24 19  2  0     0  0
 25 20  1  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28  5  1  0     0  0
 29  6  1  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 30  1  0     0  0
 34 38  1  0     0  0
 35 17  2  0     0  0
 36 28  1  0     0  0
 37 23  2  0     0  0
 38 36  1  0     0  0
 39 33  1  0     0  0
 40 34  1  0     0  0
 41 42  2  0     0  0
 42 37  1  0     0  0
 15 24  1  0     0  0
 13  4  1  0     0  0
 35 41  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.06499684854635

$$$$

          05140812122D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    8.7178  -29.5909    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4342  -29.1910    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1505  -29.5909    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4342  -28.3959    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8669  -29.1910    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0014  -29.1910    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5762  -28.7866    0.0000 N   0  0  3  0  0  0           0  0  0
   11.2855  -29.8815    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4496  -28.5044    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2810  -29.2009    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9882  -28.7999    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9968  -27.9831    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2920  -27.5689    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5787  -27.9714    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7144  -27.5754    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4272  -27.9973    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1468  -27.5910    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1550  -26.7629    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4373  -26.3429    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7206  -26.7516    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8699  -26.3555    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5833  -26.7765    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3024  -26.3692    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3094  -25.5411    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5912  -25.1221    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8751  -25.5317    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4421  -25.5157    0.0000 F   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  2  4  2  0     0  0
  5  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  5  9  2  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
  3  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
  1  6  1  0     0  0
 21 22  2  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
  5  7  1  0     0  0
 23 24  2  0     0  0
  7 14  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
 11 12  1  0     0  0
 19 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00105>
8.52287874528034

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

          11280714522D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    5.4042   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -2.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6917   -2.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1167   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5542   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2667   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5542   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -1.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0917   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
  6 10  1  6     0  0
 11  5  2  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
  2 16  1  0     0  0
  2 17  1  0     0  0
 18 13  1  0     0  0
 19  9  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 19  1  0     0  0
 24 19  1  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 27  2  0     0  0
 25 26  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00105>
6.76955107862173

$$$$

          11280715022D 1   1.00000     0.00000     0

 31 30  0     1  0            999 V2000
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  3  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
  7 18  1  1     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 28  1  0     0  0
 23 30  1  0     0  0
 24 29  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00105>
7.22184874961636

$$$$

          11280714442D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
 12  6  1  6     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
  3 10  1  6     0  0
 11 19  2  0     0  0
 12  9  1  0     0  0
 13  2  2  0     0  0
 14  4  2  0     0  0
 15  6  2  0     0  0
  8 16  1  1     0  0
 17  4  1  0     0  0
 18 24  2  0     0  0
 19 25  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 23  1  0     0  0
 23 16  1  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26  5  1  0     0  0
 27  7  1  0     0  0
 28 26  2  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 12  1  0     0  0
 33 28  1  0     0  0
 34 17  1  0     0  0
 35 20  1  0     0  0
 36 32  1  0     0  0
 37 36  1  0     0  0
 38 27  2  0     0  0
 39 37  1  0     0  0
 40 38  1  0     0  0
 11 18  1  0     0  0
 33 20  2  0     0  0
 40 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.16115090926275

><pIC50 value against TTDC00105>
5.69897000433602

$$$$

          11280714552D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
   -0.3333   -1.2750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4208   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6375   -0.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3792   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.2750    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5167   -4.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -0.4500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0083    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583   -2.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -5.3917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8042   -5.3917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1000   -4.3917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9500   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 13  1  0     0  0
  7  9  1  1     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  9  1  0     0  0
 13 26  1  0     0  0
 14 25  1  0     0  0
 15 14  1  0     0  0
 16  7  1  0     0  0
 17 12  2  0     0  0
 18 16  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 31  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 32  2  0     0  0
 26 30  1  0     0  0
 27 18  1  0     0  0
 28  9  1  0     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 27  2  0     0  0
 32 27  1  0     0  0
 33  5  1  0     0  0
 34  5  1  0     0  0
  5  4  1  0     0  0
 14 22  2  0     0  0
 26 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.74472749489669

><pIC50 value against TTDC00105>
5.50863830616573

$$$$

          11280715202D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00105>
7.79588001734407

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    6.4667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3125   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1875   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -5.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5917   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9125   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4667   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -5.6667    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 24  1  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
  8 19  1  1     0  0
  9 20  1  6     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 17  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 16  2  0     0  0
 28 16  1  0     0  0
 29 18  1  0     0  0
 30 25  2  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 31  2  0     0  0
 30 35  1  0     0  0
 32 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.45593195564972

><pIC50 value against TTDC00105>
5.49485002168009

$$$$

  Mrv0541 04051115152D          

 21 21  0  0  0  0            999 V2000
   -0.8081    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    3.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.0945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -3.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -2.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 19 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00105>
6.87614835903291

$$$$

          11280715342D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    6.8292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2750   -4.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8292   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9875   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0750   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -5.6667    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 24  1  0     0  0
 18 19  1  0     0  0
  8 19  1  1     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
  9 23  1  1     0  0
 24 18  1  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
 30 34  2  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.42021640338319

><pIC50 value against TTDC00105>
8.04575749056067

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
  3 13  1  1     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19 22  1  0     0  0
 20 19  1  0     0  0
 21 16  1  0     0  0
 22 17  2  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
  8 15  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.44369749923271

><pIC50 value against TTDC00105>
7.44369749923271

$$$$

          11280715072D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
   11.1542   -4.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0042   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -6.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1542   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1500   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -6.1042    0.0000 C   0  0  1  0  0  0           0  0  0
   11.8667   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4375   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7250   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.3917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5 17  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  2  2  0     0  0
  4 14  1  6     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17 31  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 28  1  0     0  0
 21  9  1  0     0  0
 22 18  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 25 36  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 30  2  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 35  1  0     0  0
 32 14  1  0     0  0
 33 34  1  0     0  0
 10 34  1  1     0  0
 35 24  1  0     0  0
 36 33  1  0     0  0
 37 32  1  0     0  0
 38 32  1  0     0  0
 39 38  1  0     0  0
 40 37  1  0     0  0
 41 39  1  0     0  0
 22 24  2  0     0  0
 41 40  1  0     0  0
 20 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.98716277529483

><pIC50 value against TTDC00105>
6.44611697335613

$$$$

  SciTegic10121214162D

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
7.85387196432176

$$$$

          11280715012D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    3.1500   -4.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4292   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0042   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2875   -6.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -6.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -6.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 11  2  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12 19  1  0     0  0
 13 12  1  0     0  0
 14  4  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 16  1  0     0  0
 19 17  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23  4  1  0     0  0
 24 26  2  0     0  0
 25 21  2  0     0  0
 26 22  1  0     0  0
 27  5  1  0     0  0
 28 24  1  0     0  0
 29 27  1  0     0  0
 30 29  1  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 34 28  1  0     0  0
 18 12  2  0     0  0
 11 30  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00105>
6.49485002168009

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    5.2792   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -6.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7125   -6.9375    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4292   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.5250    0.0000 C   0  0  1  0  0  0           0  0  0
   11.0000   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -7.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7125   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -5.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7167   -6.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1417   -6.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0000   -7.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4292   -6.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -8.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0000   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -9.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292  -10.1375    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  3  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
  3 10  1  6     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  4  1  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 17 10  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
  6 20  1  1     0  0
 21 28  1  0     0  0
 22 19  1  0     0  0
 23 14  1  0     0  0
 24 18  1  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 30 24  2  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 33 29  2  0     0  0
 34 31  1  0     0  0
 34 32  1  0     0  0
 33 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.51427857351842

><pIC50 value against TTDC00105>
5.97469413473523

$$$$

          11280714522D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    3.9792   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5500   -2.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6917   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1250   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1250   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  2  9  1  1     0  0
  6 10  1  6     0  0
 11  5  2  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 16 15  2  0     0  0
  3 17  1  6     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
  3 20  1  1     0  0
 21  9  1  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 23  2  0     0  0
 29 27  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.3767507096021

><pIC50 value against TTDC00105>
7.60205999132796

$$$$

          11290713132D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00105>
6.34678748622466

$$$$

          11280715012D 1   1.00000     0.00000     0

 34 33  0     1  0            999 V2000
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  3  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
  7 18  1  1     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 31  1  0     0  0
 23 33  1  0     0  0
 24 32  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 20  1  0     0  0
 33 26  1  0     0  0
 34 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00105>
7.04575749056067

$$$$

          11280715072D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    5.8292   -8.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5417   -8.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -8.2625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1167   -7.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9750   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -9.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -8.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -9.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -7.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9750   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6875   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6875   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917  -10.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875  -10.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
  3 10  1  1     0  0
 11  5  2  0     0  0
 12  7  2  0     0  0
  4 13  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 22  2  0     0  0
 18 13  1  0     0  0
 19 16  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 17  1  0     0  0
 26 14  1  0     0  0
 27 24  2  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 28  2  0     0  0
 32 31  1  0     0  0
 17 23  1  0     0  0
 32 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.25963731050576

><pIC50 value against TTDC00105>
5.65757731917779

$$$$

          11280715242D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -1.4208   -2.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1708   -2.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3458   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0125   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    0.1208    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7000   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0375   -2.6250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7500   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -4.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9333   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -0.1375    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 18  1  0     0  0
  5  4  2  0     0  0
  6  2  2  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  9  1  0     0  0
 11 12  1  6     0  0
 12  1  1  0     0  0
  9 13  1  1     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16  7  2  0     0  0
 10 17  1  6     0  0
 18 24  2  0     0  0
 19  3  2  0     0  0
 20 21  1  0     0  0
 21 11  1  0     0  0
 22 13  2  0     0  0
 23 28  2  0     0  0
 24 29  1  0     0  0
 25 17  1  0     0  0
 26 13  1  0     0  0
 27  7  1  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 14  1  0     0  0
 31 15  1  0     0  0
 32 16  1  0     0  0
 33 27  2  0     0  0
 34 31  2  0     0  0
 35 30  2  0     0  0
 36 33  1  0     0  0
 16  6  1  0     0  0
 10 20  1  0     0  0
 36 32  2  0     0  0
 18 23  1  0     0  0
 15 14  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.08144546944973

><pIC50 value against TTDC00105>
8.09691001300806

$$$$

          11280715082D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    2.6000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -2.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.9708   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.2917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 18  2  0     0  0
 15 27  1  0     0  0
 16 14  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 13  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22 12  1  0     0  0
 23  9  1  0     0  0
 24 28  1  0     0  0
 25 26  1  0     0  0
  6 26  1  1     0  0
 27 25  1  0     0  0
 28 22  1  0     0  0
 29 24  2  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 23  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 38 33  1  0     0  0
 14 17  1  0     0  0
 37 36  1  0     0  0
 38 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
10.5228787452803

><pIC50 value against TTDC00105>
8.13608262304214

$$$$

          11280714492D 1   1.00000     0.00000     0

 33 33  0     1  0            999 V2000
    4.0167   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -4.1125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9792   -2.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9792   -3.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4542   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -3.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4167   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -0.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9417   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0917   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4542   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -4.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0542   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 19  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
  4 13  1  6     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 23  1  0     0  0
 20 17  1  0     0  0
 21 32  1  0     0  0
  6 22  1  1     0  0
 23 22  1  0     0  0
 24 13  1  0     0  0
  9 25  1  1     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 18  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 33  1  0     0  0
 33 25  1  0     0  0
  5 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00105>
9

$$$$

          11280715202D 1   1.00000     0.00000     0

 50 53  0     1  0            999 V2000
    0.8792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0250   -8.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3542   -4.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5167   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9542   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -7.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5667   -8.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4167   -8.6292    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8500   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6 11  1  0     0  0
  7 20  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11 16  1  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14 10  1  0     0  0
 15 43  1  0     0  0
 16 31  1  0     0  0
 17 45  1  0     0  0
 18  1  2  0     0  0
  4 19  1  6     0  0
 20 14  1  0     0  0
 21  5  2  0     0  0
 22 41  1  0     0  0
 23  7  2  0     0  0
 24 10  2  0     0  0
 25 12  2  0     0  0
 26 12  1  0     0  0
 27  3  1  0     0  0
 28  3  1  0     0  0
 29  3  1  0     0  0
 30 33  1  0     0  0
 31 34  2  0     0  0
 32 19  1  0     0  0
 33 32  2  0     0  0
 34 32  1  0     0  0
 35 26  1  0     0  0
 36  9  1  0     0  0
 37  9  1  0     0  0
 38  6  2  0     0  0
 39 11  2  0     0  0
  8 40  1  1     0  0
 41 37  1  0     0  0
 42 36  1  0     0  0
 43 49  1  0     0  0
 13 44  1  1     0  0
 45 46  1  0     0  0
 46 40  1  0     0  0
 47 39  1  0     0  0
 48 47  2  0     0  0
 49 50  1  0     0  0
 50 44  1  0     0  0
 16 30  2  0     0  0
 15  5  1  0     0  0
 22 42  1  0     0  0
 48 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.15490195998574

><pIC50 value against TTDC00105>
6.23507701535011

$$$$

          11280715352D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    0.5542   -1.6917    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1500   -2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -2.9375    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9708   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1417   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -3.7625    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8500   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -5.4125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8625    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -6.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.9375    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11 16  2  0     0  0
 12 11  1  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15  5  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20  9  1  0     0  0
 21  4  1  0     0  0
 22 26  1  0     0  0
 23 24  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 22 27  1  6     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
  3 30  1  1     0  0
 11 17  1  0     0  0
 22 10  1  0     0  0
 23 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
5.60380065290426

$$$$

          11280715192D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    1.2125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -2.8917    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
    1.4625   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.8417   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
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  8 24  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  8  1  0     0  0
 14  1  2  0     0  0
 15  3  2  0     0  0
 16  8  2  0     0  0
 17  5  2  0     0  0
  6 18  1  1     0  0
  9 19  1  6     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22  2  1  0     0  0
 23 18  1  0     0  0
 24 34  1  0     0  0
 25 23  1  0     0  0
 26  4  2  0     0  0
 27 10  2  0     0  0
 28 19  1  0     0  0
 29 21  2  0     0  0
 30 21  1  0     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
 33 22  1  0     0  0
 34 33  1  0     0  0
 35 28  1  0     0  0
 36 28  1  0     0  0
 37 26  1  0     0  0
 38 37  2  0     0  0
 39 32  2  0     0  0
 40 29  1  0     0  0
 41 30  2  0     0  0
 42 31  1  0     0  0
 43 39  1  0     0  0
 44 41  1  0     0  0
 10 11  1  0     0  0
 27 38  1  0     0  0
 42 43  2  0     0  0
 40 44  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.13667713987954

><pIC50 value against TTDC00105>
8.25963731050576

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00105>
5.88605664769316

$$$$

  CDK    9/16/09,9:57

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.2569   -9.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -9.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705  -10.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -9.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -8.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -7.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -7.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -7.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -8.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -9.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -7.4388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -7.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -8.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -6.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295   -7.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -5.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -7.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618   -6.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984  -10.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8233  -10.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -9.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -9.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2563  -11.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727  -11.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 17  2  0  0  0  0 
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  4  5  1  0  0  0  0 
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  2  3  1  0  0  0  0 
 15 20  1  0  0  0  0 
  5  6  2  0  0  0  0 
 18 21  2  0  0  0  0 
  6  1  1  0  0  0  0 
 18 22  1  0  0  0  0 
  8 13  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  8  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  4 24  1  0  0  0  0 
 11 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  5  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  8  9  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.27654432796481

><pIC50 value against TTDC00105>
9

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.5375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.3750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  2  0     0  0
  5  3  1  0     0  0
  6 14  1  0     0  0
 13  7  1  6     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
  3 11  1  6     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14 21  2  0     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
  8 18  1  1     0  0
 19  5  1  0     0  0
 20 28  2  0     0  0
 21 29  1  0     0  0
 22 24  1  0     0  0
 23  4  1  0     0  0
 24 12  2  0     0  0
 25  7  1  0     0  0
 26 27  1  0     0  0
 27 18  1  0     0  0
 28 26  1  0     0  0
 29 26  2  0     0  0
 30 22  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 11  1  0     0  0
 34 13  1  0     0  0
 35 19  1  0     0  0
 36 34  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
 14 20  1  0     0  0
 22  9  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

          11280715072D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    2.6000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -2.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.3417    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.2417   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7375    2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.5625    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.6500   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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 14 18  1  0     0  0
 15 27  1  0     0  0
 16 13  1  0     0  0
 17 19  1  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 12  1  0     0  0
 22  9  1  0     0  0
 23 14  1  0     0  0
 24 28  1  0     0  0
 25 26  1  0     0  0
  6 26  1  1     0  0
 27 25  1  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 24  2  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 33  1  0     0  0
 37 32  1  0     0  0
 38 34  2  0     0  0
 39 36  1  0     0  0
 14 17  2  0     0  0
 39 37  1  0     0  0
 38 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.2218487496164

><pIC50 value against TTDC00105>
8.38090666937326

$$$$

          11280715172D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    1.8042   -3.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2042   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2042   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -4.6500    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0417   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4708   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -3.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 15  2  0     0  0
 15 13  1  0     0  0
 16 12  2  0     0  0
 17 22  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20 23  1  0     0  0
 21  8  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 16 14  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
9.15490195998574

$$$$

          11280715192D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    6.0750   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3625   -5.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5042   -6.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    8.2167   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9292   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3542   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0750   -4.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9292   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
  4 10  1  6     0  0
  3 11  1  1     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14 19  2  0     0  0
 15  6  1  0     0  0
 16 20  1  0     0  0
 17 16  2  0     0  0
 18 10  1  0     0  0
 19  8  1  0     0  0
  7 20  1  6     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23  8  2  0     0  0
 24 29  2  0     0  0
 25 18  2  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 31  1  0     0  0
 32 30  2  0     0  0
 24 14  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.06550154875643

><pIC50 value against TTDC00105>
8

$$$$

  CDK    9/16/09,9:54

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

><pIC50 value against TTDC00104>
8.07058107428571

><pIC50 value against TTDC00105>
6.38195190328791

$$$$

          11280715062D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    5.0542   -2.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -2.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6750   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -2.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6667   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9500   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -1.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1917   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
  9 12  1  6     0  0
 13 11  2  0     0  0
  1 14  1  1     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
 17 10  2  0     0  0
 18  5  1  0     0  0
 19 10  1  0     0  0
  7 20  1  6     0  0
 21 18  1  0     0  0
 22 11  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 13  6  1  0     0  0
 29 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.05060999335509

><pIC50 value against TTDC00105>
7.69897000433602

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00105>
5.92081875395237

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
 10  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9 17  1  0     0  0
 10  7  1  0     0  0
 11  9  2  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
  6 15  1  1     0  0
 16  4  1  0     0  0
 17 23  2  0     0  0
 18  5  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 15  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29 10  1  0     0  0
 30 16  1  0     0  0
 31 19  2  0     0  0
 32 19  1  0     0  0
 33 29  1  0     0  0
 34 33  1  0     0  0
 35 34  1  0     0  0
 36 32  2  0     0  0
 37 31  1  0     0  0
 38 36  1  0     0  0
 17 22  1  0     0  0
 38 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.11918640771921

><pIC50 value against TTDC00105>
7.18708664335714

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.9292   -2.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1417   -3.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5542   -4.1125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7375   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0875   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2250   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6500   -5.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9500   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1125   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -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  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 19  2  0     0  0
 19 17  1  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 22  1  0     0  0
 18 20  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
8.04575749056067

$$$$

          11280715172D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    1.5542   -1.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5917   -0.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9792   -1.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0500   -2.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9750   -2.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -2.9292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0667   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -3.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -3.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  3  5  1  1     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  7  2  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 23  2  0     0  0
 19  4  1  0     0  0
 20  4  1  0     0  0
 21 14  1  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 13  1  0     0  0
 12 25  1  1     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 21  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 31 27  2  0     0  0
 32 30  2  0     0  0
  5  4  1  0     0  0
 22 18  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79048498545737

><pIC50 value against TTDC00105>
7.7281583934635

$$$$

          11280714542D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   10.3917   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6792   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -4.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1250   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  3  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6 13  1  0     0  0
  7  3  2  0     0  0
  8 16  2  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11 15  1  0     0  0
 12  2  1  0     0  0
 13 20  1  0     0  0
 14 18  2  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17  9  2  0     0  0
 18 10  1  0     0  0
 19  6  1  0     0  0
 20 21  1  0     0  0
 21 14  1  0     0  0
 11  5  2  0     0  0
 17 14  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00105>
7.20760831050175

$$$$

          11280714452D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    7.5167   -1.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5167   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8000   -2.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0875   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7125   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6542    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3750    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0875    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -2.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8000    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5125    1.8333    0.0000 S   0  0  0  0  0  0           0  0  0
   11.8000    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2292    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 19  1  0     0  0
  6  1  1  0     0  0
  7  5  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  7  1  0     0  0
 21  4  1  0     0  0
 22 25  1  0     0  0
 23 22  1  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 23  1  0     0  0
 27 20  1  0     0  0
 28 20  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 29  2  0     0  0
 16 10  1  0     0  0
 24 22  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00105>
5.46852108295775

$$$$

          11280715172D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    3.4167   -1.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8167   -1.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5042   -1.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8125   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6500   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4125    0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -1.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9250    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  3  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17 10  1  0     0  0
 18 13  1  0     0  0
 19  8  1  0     0  0
 20 18  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23 19  1  0     0  0
 13 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00105>
7.34678748622466

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDC00105>
7.34678748622466

$$$$

          11280715012D 1   1.00000     0.00000     0

 32 31  0     1  0            999 V2000
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  3  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
  7 18  1  1     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 29  1  0     0  0
 23 31  1  0     0  0
 24 30  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 20  1  0     0  0
 31 26  1  0     0  0
 32 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00105>
7.15490195998574

$$$$

          05140812122D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.9537   -1.6910    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2373   -1.2912    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5210   -1.6910    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2373   -0.4963    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8047   -1.2912    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.6700   -1.2912    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0954   -0.8869    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3862   -1.9817    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2220   -0.6047    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3908   -1.3012    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6837   -0.9002    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.0835    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3797    0.3307    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0930   -0.0718    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0426    0.3242    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7554   -0.0976    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    0.3086    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4830    1.1366    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7655    1.5567    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0489    1.1480    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1980    1.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9113    1.1232    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6304    1.5303    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6373    2.3584    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9193    2.7774    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2031    2.3677    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7702    2.3838    0.0000 Cl  0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  2  4  2  0     0  0
  5  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  5  9  2  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
  3  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
  1  6  1  0     0  0
 21 22  2  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
  5  7  1  0     0  0
 23 24  2  0     0  0
  7 14  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
 11 12  1  0     0  0
 19 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.20760831050175

><pIC50 value against TTDC00105>
7.25963731050576

$$$$

          11280715192D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    8.4667   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -6.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5542   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -6.6750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8917   -6.2625    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3667   -7.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2250   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.6750    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7750   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -7.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7542   -5.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -7.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -6.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -8.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -7.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -6.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3250   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -5.9917    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  6  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11  7  1  0     0  0
 12  9  2  0     0  0
  6 13  1  6     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
  7 16  1  1     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 19  2  0     0  0
 11 21  1  6     0  0
 22 18  1  0     0  0
 23  9  1  0     0  0
 24 16  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 12  1  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 23  2  0     0  0
 32 31  1  0     0  0
 12  8  1  0     0  0
 32 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00105>
8.92081875395237

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00104>
6.1249387366083

><pIC50 value against TTDC00105>
8.67778070526608

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00105>
5.85387196432176

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00105>
6.35654732351381

$$$$

          11280715152D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
  3 12  1  1     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20 12  1  0     0  0
 21 20  1  0     0  0
 22 20  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5

><pIC50 value against TTDC00105>
5.39794000867204

$$$$

          05140812122D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    8.9873  -21.8755    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7035  -21.4757    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4197  -21.8755    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7035  -20.6809    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1361  -21.4757    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2711  -21.4757    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8452  -21.0714    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5546  -22.1662    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7188  -20.7892    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5498  -21.4856    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2568  -21.0847    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2654  -20.2680    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5609  -19.8538    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8477  -20.2563    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9830  -19.8605    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6957  -20.2823    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4152  -19.8760    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4233  -19.0482    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7058  -18.6282    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9892  -19.0368    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1382  -18.6407    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8514  -19.0616    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5704  -18.6545    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5774  -17.8266    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8594  -17.4075    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1433  -17.8171    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7105  -17.8011    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2831  -19.0740    0.0000 O   0  0  0  0  0  0           0  0  0
   18.2763  -19.9009    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9890  -20.3205    0.0000 C   0  0  0  0  0  0           0  0  0
  5  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  5  9  2  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
  3  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
  1  6  1  0     0  0
 21 22  2  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
  5  7  1  0     0  0
 23 24  2  0     0  0
  7 14  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
 11 12  1  0     0  0
 19 27  1  0     0  0
 12 13  2  0     0  0
 23 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  4  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.00086945871263

><pIC50 value against TTDC00105>
8.39794000867204

$$$$

  SciTegic04021211102D

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

><pIC50 value against TTDC00104>
6.61978875828839

><pIC50 value against TTDC00105>
5.4089353929735

$$$$

          11280715082D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    1.4167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -3.0792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0125   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.6667    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7250   -2.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4167   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.7167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    2.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.8417    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
  8 14  1  1     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 22  2  0     0  0
 18 19  1  0     0  0
 19 14  1  0     0  0
 20 17  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 13  1  0     0  0
 26  9  1  0     0  0
 27 20  1  0     0  0
 28 15  1  0     0  0
 29 15  2  0     0  0
 30 25  1  0     0  0
 31 25  1  0     0  0
 32 27  1  0     0  0
 33 27  1  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 34  2  0     0  0
 21 17  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00105>
7.36653154442041

$$$$

          11280714452D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.1542   -4.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -5.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -5.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8542   -0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -8.4292    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 19  1  0     0  0
  8 20  1  0     0  0
  9  8  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 24  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 25  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27  9  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
 30 22  1  0     0  0
 31 28  2  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
 23 19  2  0     0  0
 26 22  2  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00105>
5.40671393297954

$$$$

          11280714562D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.6417   -4.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -5.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -5.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -6.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -6.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0667   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -5.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -6.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20 17  1  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 22  1  0     0  0
 13 15  1  0     0  0
 21 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00105>
7.06550154875643

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  8  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
  4 14  1  1     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 17  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 14  1  0     0  0
 23 22  1  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 11 10  1  0     0  0
 28 27  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDC00105>
5.69897000433602

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2417   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1042   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  3  7  1  1     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
  5 13  1  1     0  0
 14  8  2  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17  9  2  0     0  0
 18 16  1  0     0  0
 19  6  2  0     0  0
 20 19  1  0     0  0
 21 13  1  0     0  0
 22  9  1  0     0  0
 23 20  2  0     0  0
 24 15  1  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 17 23  1  0     0  0
 29 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.3767507096021

><pIC50 value against TTDC00105>
7.33724216831843

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    8.3250   -5.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4042   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9000   -5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5750   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -6.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9917   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.7667    0.0000 C   0  0  2  0  0  0           0  0  0
   11.1167   -5.7750    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4375   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8917   -6.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    7.8167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4917   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8667   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3625   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1500   -7.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1500   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5167   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9625   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9125   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1417   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1917   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -7.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5917   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2042   -2.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   13.2917   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7625   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0417   -1.4000    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  5  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9  8  1  6     0  0
 10  7  1  0     0  0
  7 11  1  1     0  0
 10 12  1  6     0  0
 13  3  1  0     0  0
 14  2  2  0     0  0
 15  5  2  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18 17  1  0     0  0
 19 20  1  0     0  0
 20 25  1  0     0  0
 21 11  2  0     0  0
 22 13  2  0     0  0
 23 16  2  0     0  0
 24 12  1  0     0  0
 25 33  2  0     0  0
 26 32  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 11  1  0     0  0
 30 34  1  0     0  0
 31 30  1  0     0  0
 32 24  2  0     0  0
 33 24  1  0     0  0
 34 28  2  0     0  0
 35 27  1  0     0  0
 36 31  1  0     0  0
  3  6  1  0     0  0
 10 18  1  0     0  0
 22 23  1  0     0  0
 26 20  2  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00105>
6.51570016065321

$$$$

  SciTegic08041117222D

 35 38  0  0  0  0            999 V2000
    2.7042   -8.9667    0.0000 C   0  0
    2.7042   -9.7917    0.0000 C   0  0
    3.4162  -10.2000    0.0000 O   0  0
    4.1282   -9.7917    0.0000 C   0  0
    4.1282   -8.9667    0.0000 C   0  0
    3.4162   -8.5500    0.0000 C   0  0
    2.6768   -8.1640    0.0000 C   0  0
    1.9810   -8.6072    0.0000 N   0  0
    2.6409   -7.3398    0.0000 O   0  0
    1.2492   -8.2262    0.0000 O   0  0
    4.1250   -8.1333    0.0000 S   0  0
    4.8427   -8.5402    0.0000 C   0  0
    4.5334   -7.4167    0.0000 O   0  0
    3.5375   -7.5458    0.0000 O   0  0
    4.8454   -9.3636    0.0000 C   0  0
    5.5622   -9.7704    0.0000 C   0  0
    6.2744   -9.3523    0.0000 C   0  0
    6.2653   -8.5230    0.0000 C   0  0
    5.5479   -8.1200    0.0000 C   0  0
    6.9926   -9.7582    0.0000 O   0  0
    7.7033   -9.3392    0.0000 C   0  0
    8.4215   -9.7451    0.0000 C   0  0
    9.1318   -9.3268    0.0000 C   0  0
    9.8512   -9.7304    0.0000 N   0  0
    9.9499  -10.5490    0.0000 C   0  0
   10.7587  -10.7115    0.0000 N   0  0
   11.1631   -9.9922    0.0000 N   0  0
   10.6041   -9.3856    0.0000 N   0  0
    9.3710  -11.1366    0.0000 C   0  0
    8.5733  -10.9271    0.0000 C   0  0
    7.9945  -11.5139    0.0000 C   0  0
    8.2136  -12.3101    0.0000 C   0  0
    9.0168  -12.5164    0.0000 C   0  0
    9.5922  -11.9281    0.0000 N   0  0
    7.6352  -12.8984    0.0000 C   0  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 11 14  2  0
 25 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00105>
8.52287874528034

$$$$

  CDK    9/16/09,9:54

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

><pIC50 value against TTDC00104>
7.43179827593301

><pIC50 value against TTDC00105>
5.85387196432176

$$$$

          11280715342D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    0.7750  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -10.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -10.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2917  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7750   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -11.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7750   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8167  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7750   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833  -11.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -7.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3833  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -11.4542    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  1  1  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7 16  2  0     0  0
  8 14  1  0     0  0
  4  9  1  6     0  0
 10 21  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  1  2  0     0  0
 14 11  1  0     0  0
 15  3  2  0     0  0
 16 22  1  0     0  0
 17  8  2  0     0  0
 18  6  1  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 22  2  0     0  0
 22 31  1  0     0  0
 23  7  1  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 11 26  1  1     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 12 30  1  6     0  0
 31 25  1  0     0  0
 32 18  2  0     0  0
 33 18  1  0     0  0
 34 19  1  0     0  0
 35 19  2  0     0  0
 36 23  1  0     0  0
 37 34  2  0     0  0
 38 35  1  0     0  0
 39 32  1  0     0  0
 40 33  2  0     0  0
 41 40  1  0     0  0
 42 38  2  0     0  0
 37 42  1  0     0  0
  7  6  1  0     0  0
 39 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.76955107862173

><pIC50 value against TTDC00105>
6.95860731484177

$$$$

          11280715332D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    5.9542   -3.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2417   -3.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7167   -4.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 16 18  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8.52287874528034

$$$$

          11280715312D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    3.7292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7292   -1.8417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -2.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -4.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8125   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  3  6  1  6     0  0
  7  9  1  0     0  0
  8  3  1  0     0  0
  5  9  1  1     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23  9  1  0     0  0
 16 24  1  6     0  0
 25 19  1  0     0  0
 26 16  1  0     0  0
 27 25  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
  5  6  1  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
8.69897000433602

$$$$

          03140815512D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
   13.6271  -10.5190    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3439  -10.0995    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9125  -10.1078    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0585  -10.5108    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3398   -9.2736    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0472   -8.8571    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7613   -9.2657    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4815   -8.8460    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7653  -10.0847    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1902   -9.2539    0.0000 C   0  0  2  0  0  0           0  0  0
   17.9108   -8.8338    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6234   -9.2373    0.0000 N   0  0  0  0  0  0           0  0  0
   19.3443   -8.8173    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9068   -8.0007    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1942  -10.0722    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9190  -10.4852    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2306  -10.7481    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6607  -10.1480    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8347  -11.4723    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0261  -11.3222    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4911  -11.9436    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7623  -12.7172    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5737  -12.8663    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1085  -12.2453    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0432   -8.0257    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3230   -7.6130    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6024   -8.0330    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8898   -7.6252    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8848   -6.8057    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1680   -6.3993    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4544   -6.8148    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4582   -7.6455    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1776   -8.0557    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  2  4  2  0     0  0
  2  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  8 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 11 14  2  0     0  0
 10 15  1  6     0  0
 15 16  1  0     0  0
 16 20  1  0     0  0
 19 17  1  0     0  0
 17 18  1  0     0  0
 18 16  2  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  6 25  2  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.55284196865778

><pIC50 value against TTDC00105>
5.71669877129645

$$$$

          11280715152D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    2.2375    1.7458    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    1.7708    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3542    5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6250    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    3.9333    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0458    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000    4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    1.3833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0458    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417    2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417    5.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3167    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3375    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250    3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667    4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    1.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    3.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917    5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292    6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500    6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5 18  2  0     0  0
  6  3  1  0     0  0
  7 22  1  0     0  0
  8 27  1  0     0  0
  9 13  1  0     0  0
 10  8  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13  7  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  4  1  0     0  0
 17  6  2  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20  7  2  0     0  0
 21  4  2  0     0  0
 22 26  1  0     0  0
 23 19  2  0     0  0
 24 11  2  0     0  0
 25 11  1  0     0  0
 26 29  1  0     0  0
 27 31  1  0     0  0
 28 30  1  0     0  0
 29 34  1  0     0  0
 30 17  1  0     0  0
 31 17  1  0     0  0
 32 12  1  0     0  0
 33 24  1  0     0  0
 34 25  2  0     0  0
 35  9  2  0     0  0
 36 16  1  0     0  0
 37 16  1  0     0  0
 38 16  1  0     0  0
 39 13  2  0     0  0
 40 18  1  0     0  0
 41 42  2  0     0  0
 42 39  1  0     0  0
 29 33  2  0     0  0
 28  8  1  0     0  0
  9  5  1  0     0  0
 35 41  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDC00105>
5.82390874094432

$$$$

          11280715012D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    3.6417   -1.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9292   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -1.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -2.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2042   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -3.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6292   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292    1.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10 24  1  0     0  0
 11 18  2  0     0  0
 12 11  1  0     0  0
 13  5  2  0     0  0
 14  4  2  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23  4  1  0     0  0
 24 29  1  0     0  0
 25  5  1  0     0  0
 26 28  2  0     0  0
 27 19  2  0     0  0
 28 20  1  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 26  1  0     0  0
 32 34  1  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 36 32  1  0     0  0
 17 11  1  0     0  0
 30 24  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00105>
6.2839966563652

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.13076828026902

><pIC50 value against TTDC00105>
6.14874165128093

$$$$

          11280714452D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    3.6250   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6250   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -6.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -8.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25  7  1  0     0  0
 26 25  1  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 31  1  0     0  0
 30 27  1  0     0  0
 31 30  1  0     0  0
 32 28  1  0     0  0
 33 29  1  0     0  0
 16 10  1  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00105>
5.63078414258986

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
  5 10  1  1     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13 15  1  0     0  0
 14 10  1  0     0  0
 15 14  2  0     0  0
  6 16  1  1     0  0
 17  7  2  0     0  0
 18 21  1  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21 22  2  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 16  1  0     0  0
 25 13  1  0     0  0
  8 26  1  1     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 18  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 25  2  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 29  2  0     0  0
 36 33  1  0     0  0
 13 18  2  0     0  0
 34 36  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00105>
6.79588001734407

$$$$

          11280715052D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  8  2  0     0  0
 11 13  1  0     0  0
 12  2  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20  8  1  0     0  0
 12 21  1  1     0  0
 22 10  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 24  1  0     0  0
 28 20  2  0     0  0
 29 25  1  0     0  0
 30 28  1  0     0  0
  3 10  1  0     0  0
 22 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.67778070526608

><pIC50 value against TTDC00105>
8.08092190762393

$$$$

          11280715442D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00105>
7.25963731050576

$$$$

          11280715072D 1   1.00000     0.00000     0

 30 30  0     1  0            999 V2000
    5.8292   -7.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5417   -8.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -7.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9750   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -7.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4000   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -8.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417   -7.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -7.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -9.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -6.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9750   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6875   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875  -10.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -9.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917  -11.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
  3 10  1  1     0  0
 11  4  2  0     0  0
 12  7  2  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16 20  2  0     0  0
 17 15  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
  6 23  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.36653154442041

><pIC50 value against TTDC00105>
5.39794000867204

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7750   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 14  1  0     0  0
 13 23  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
 10 17  1  1     0  0
 18 12  2  0     0  0
 19 30  1  0     0  0
 20  7  1  0     0  0
 21 12  1  0     0  0
 22 21  1  0     0  0
 23 24  1  0     0  0
 24 29  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27  8  1  0     0  0
 28 17  1  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31 25  1  0     0  0
 32 11  1  0     0  0
 33 28  1  0     0  0
 34 28  1  0     0  0
 35 27  2  0     0  0
 36 35  1  0     0  0
  3 11  1  0     0  0
 32 36  2  0     0  0
 31 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.14874165128093

><pIC50 value against TTDC00105>
7.52287874528034

$$$$

          11280715142D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    3.4042   -2.6750    0.0000 P   0  0  3  0  0  0           0  0  0
    3.9917   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1917   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3667   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -1.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7542   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 14 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00105>
6

$$$$

          11280714482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00105>
9.22184874961636

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
    6.7683    2.1913    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5129    2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2546    2.1788    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4322    1.3794    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5798    1.3831    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9179    0.7328    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0924    0.7369    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5192    3.3659    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1267    2.7111    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9029    2.6903    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6700    2.3846    0.0000 S   0  0  3  0  0  0           0  0  0
   10.4322    2.0738    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9786    3.1505    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3635    1.6178    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5390    1.2595    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3005    0.9485    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9518    1.4535    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8367    2.2729    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0751    2.5801    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7169    1.1427    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8302    0.3248    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1750   -0.1788    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2880   -0.9960    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0536   -1.3076    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7071   -0.7957    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5907    0.0197    0.0000 C   0  0  0  0  0  0           0  0  0
 11 13  2  0     0  0
  1  2  1  0     0  0
 11 14  2  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  2  8  2  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  1  9  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
  1  5  1  0     0  0
 17 20  1  0     0  0
  3 10  1  6     0  0
 20 21  1  0     0  0
  4  6  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  7  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.43415218132648

><pIC50 value against TTDC00105>
6.01592296609717

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
  3 13  1  1     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19 20  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
  8 15  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00105>
8.09691001300806

$$$$

          11280715332D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    5.6542   -3.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9417   -4.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4167   -5.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5917   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -5.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2750   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -2.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4000   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5750   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
  3 10  1  6     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 16 18  2  0     0  0
  7 10  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00105>
7.16115090926274

$$$$

          11280715342D 1   1.00000     0.00000     0

 34 34  0     1  0            999 V2000
    0.6917   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -8.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -8.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2125   -8.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4250   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -9.5042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3833   -8.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7292   -8.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6917   -8.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -9.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4250   -8.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -8.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4625   -8.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6917   -9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667  -10.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -8.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -9.5042    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
  8 20  1  1     0  0
  9 21  1  6     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 28  1  0     0  0
 27 30  1  0     0  0
 28 27  1  0     0  0
 29 24  1  0     0  0
 30 29  1  0     0  0
 31 25  1  0     0  0
 32 23  2  0     0  0
 33 22  1  0     0  0
 34 32  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00105>
7.60205999132796

$$$$

          11280714552D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    1.6417   -4.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -4.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13 15  2  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 10  2  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 23  1  0     0  0
 16 13  1  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00105>
6.69897000433602

$$$$

          11280714542D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    6.2000    0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6458   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6292   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  3  0     0  0
  4 13  1  0     0  0
  5  6  1  0     0  0
  6  9  2  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9 17  1  0     0  0
 10 16  2  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13 20  1  0     0  0
 14 19  1  0     0  0
 15  4  1  0     0  0
 16 12  1  0     0  0
 17 12  2  0     0  0
 18  8  1  0     0  0
 19 11  2  0     0  0
 20 21  1  0     0  0
 21 14  1  0     0  0
 22  2  1  0     0  0
  6 10  1  0     0  0
 18 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.22914798835786

><pIC50 value against TTDC00105>
5.39794000867204

$$$$

          11280715022D 1   1.00000     0.00000     0

 26 25  0     1  0            999 V2000
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  3  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
  7 18  1  1     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 25  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
7

$$$$

          11280715052D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  8  2  0     0  0
 11 13  1  0     0  0
 12  2  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20  8  1  0     0  0
 12 21  1  1     0  0
 22 10  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 29  1  0     0  0
 28 24  1  0     0  0
 29 28  1  0     0  0
 30 20  2  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
  3 10  1  0     0  0
 22 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.18045606445813

><pIC50 value against TTDC00105>
7.9100948885606

$$$$

          11280715012D 1   1.00000     0.00000     0

 32 31  0     1  0            999 V2000
    1.9500   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -4.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9125   -3.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500    3.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  3  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
  7 17  1  1     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 29  1  0     0  0
 22 31  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 22  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 25  1  0     0  0
 31 30  1  0     0  0
 32 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.04575749056067

><pIC50 value against TTDC00105>
5.15490195998574

$$$$

          11280714482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00105>
7

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.3375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.1250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1542   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2042   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1625   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1125   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7250   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0250   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1625   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2875   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  1     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 22  1  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 11  3  1  0     0  0
 23 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.35654732351381

><pIC50 value against TTDC00105>
7.85387196432176

$$$$

          11280714482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.07572071393812

><pIC50 value against TTDC00105>
8.63827216398241

$$$$

          11280715312D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.7292   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7292   -2.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -3.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9792   -4.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0292   -3.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4292   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6042   -6.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4917   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  5  7  1  1     0  0
  3  8  1  6     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15  7  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 27  2  0     0  0
 19 15  1  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22  4  1  0     0  0
 23 25  2  0     0  0
 24 20  2  0     0  0
 25 21  1  0     0  0
 26 17  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 32  2  0     0  0
 30 19  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
  5  8  1  0     0  0
 24 23  1  0     0  0
 29 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
8.22184874961636

$$$$

          05140812122D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.6315  -16.5226    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9153  -16.1229    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1990  -16.5226    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9153  -15.3280    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4827  -16.1229    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.3477  -16.1229    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7735  -15.7186    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0642  -16.8133    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9000  -15.4364    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0690  -16.1328    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3619  -15.7318    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3533  -14.9152    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0579  -14.5011    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7711  -14.9036    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3642  -14.5076    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0769  -14.9294    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7965  -14.5232    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8045  -13.6953    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0871  -13.2753    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3704  -13.6839    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5194  -13.2879    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2327  -13.7087    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9516  -13.3016    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9586  -12.4737    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2406  -12.0546    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5245  -12.4643    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  2  4  2  0     0  0
  5  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  5  9  2  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
  3  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
  1  6  1  0     0  0
 21 22  2  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
  5  7  1  0     0  0
 23 24  2  0     0  0
  7 14  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00105>
8.22184874961636

$$$$

          11280714552D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    9.3750   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6625   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.9542    0.0000 P   0  0  3  0  0  0           0  0  0
    7.9417   -3.9417    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0917   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
   10.8042   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -5.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5125   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8000   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
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   11.5167   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
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   10.6792   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5250   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3625   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.2292    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  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  5  8  1  6     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17 23  1  0     0  0
 18 17  1  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 20  1  0     0  0
 22 16  1  0     0  0
 23 22  2  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29 14  1  0     0  0
 30 24  1  0     0  0
 31 24  2  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 30  2  0     0  0
 35 32  1  0     0  0
 36 33  2  0     0  0
 37 31  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
 35 39  2  0     0  0
 17 21  2  0     0  0
 34 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00105>
5.79588001734407

$$$$

          11280715052D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    6.7917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.9792   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.0250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.1500    0.0000 C   0  0  1  0  0  0           0  0  0
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    3.8875   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3667   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.0750   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6250   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.3917   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
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  5  1  2  0     0  0
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  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 24  1  0     0  0
 26 29  1  0     0  0
 27 22  1  0     0  0
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 29 25  1  0     0  0
 30 21  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  3 11  1  0     0  0
 23 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.33724216831843

><pIC50 value against TTDC00105>
6.93554201077308

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    3.8500   -6.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -6.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9500   -6.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2417   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.4500   -6.0250    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.0042   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -8.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  3  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
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 22 12  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 23  2  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 25  2  0     0  0
 33 28  2  0     0  0
 34 29  1  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 35  2  0     0  0
 38 34  2  0     0  0
 18 19  2  0     0  0
 33 38  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
8.79588001734407

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
    0.5328   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00105>
7.39794000867204

$$$$

          11280715382D 1   1.00000     0.00000     0

 48 51  0     1  0            999 V2000
    0.3250   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -4.8167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2708   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -4.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1000   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6375   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -4.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6375   -4.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2042   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -6.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9167   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7750   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7750   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10 14  1  0     0  0
 11  5  1  0     0  0
 14 12  1  6     0  0
 13 10  1  0     0  0
 14 34  1  0     0  0
 15  1  2  0     0  0
 16  4  2  0     0  0
 17  5  2  0     0  0
 18 12  2  0     0  0
  7 19  1  6     0  0
 13 20  1  1     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23  2  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 26 29  2  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31  3  2  0     0  0
 32  8  2  0     0  0
 33 19  1  0     0  0
 34 39  1  0     0  0
 35 26  1  0     0  0
 36 21  2  0     0  0
 37 21  1  0     0  0
 38 23  1  0     0  0
 39 38  1  0     0  0
 40 35  1  0     0  0
 41 33  1  0     0  0
 42 33  1  0     0  0
 43 31  1  0     0  0
 44 43  2  0     0  0
 45 40  1  0     0  0
 46 37  2  0     0  0
 47 36  1  0     0  0
 48 46  1  0     0  0
  9  8  1  0     0  0
 44 32  1  0     0  0
 30 26  1  0     0  0
 48 47  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00105>
8.02227639471115

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 26  0     1  0            999 V2000
    1.9167   -5.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9542   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -6.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8792   -5.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2000   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  3  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
  7 18  1  1     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 24  1  0     0  0
 23 26  1  0     0  0
 24 23  1  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 27 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.82390874094432

><pIC50 value against TTDC00105>
7.74472749489669

$$$$

  CDK    9/16/09,10:8

 43 46  0  0  0  0  0  0  0  0999 V2000
    4.7290   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   -1.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -3.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -5.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -6.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -5.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -7.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -9.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -9.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -9.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -2.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074   -1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943    0.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    0.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5924   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913   -3.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074   -1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -4.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   -4.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559   -3.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4415   -5.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -5.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   -6.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   -6.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059   -5.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624   -5.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 13  2  0  0  0  0 
 21 26  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 25 27  1  6  0  0  0 
 12 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 27 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 24 31  1  1  0  0  0 
 15 16  2  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 32  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 38 39  2  0  0  0  0 
 19 20  2  0  0  0  0 
 39 40  1  0  0  0  0 
 20 15  1  0  0  0  0 
 40 41  2  0  0  0  0 
  2  3  2  0  0  0  0 
 41 42  1  0  0  0  0 
 21 22  1  0  0  0  0 
 42 43  2  0  0  0  0 
 43 38  1  0  0  0  0 
 36 38  1  0  0  0  0 
 21  1  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.89380910273658

><pIC50 value against TTDC00105>
5.30111686324741

$$$$

          11280715132D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   10.7667   -0.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3500   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
   11.4917   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0500   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3292   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5 17  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  2  2  0     0  0
  4 14  1  6     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17 31  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 19  2  0     0  0
 23 22  1  0     0  0
 24 36  1  0     0  0
 25 28  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 30  2  0     0  0
 29 24  2  0     0  0
 30 24  1  0     0  0
 31 35  1  0     0  0
 32 14  1  0     0  0
 33 34  1  0     0  0
 10 34  1  1     0  0
 35 23  1  0     0  0
 36 33  1  0     0  0
 37 25  1  0     0  0
 38 32  1  0     0  0
 39 32  1  0     0  0
 40 39  1  0     0  0
 41 38  1  0     0  0
 42 40  1  0     0  0
 23 21  2  0     0  0
 41 42  1  0     0  0
 27 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
8.52578373592375

$$$$

  CDK    9/16/09,10:5

 25 27  0  0  0  0  0  0  0  0999 V2000
   -4.3250   -6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -7.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -6.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -8.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -7.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407   -6.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -6.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -6.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -5.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -6.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431   -6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -7.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -7.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -7.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -6.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -7.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -8.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -9.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -8.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -7.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -7.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  1  6  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  4  5  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.03151705144606

><pIC50 value against TTDC00105>
6.61978875828839

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
   -0.1544   -0.4880    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1585   -1.3140    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5507   -1.7282    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5591   -0.0764    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4205   -1.7604    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5946   -1.7604    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3375   -0.9753    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0076   -0.4880    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.6733   -0.9753    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0089    0.3379    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2942    0.7519    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2955    1.5779    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.8687    0.7527    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2639   -2.1399    0.0000 N   0  0  3  0  0  0           0  0  0
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    1.2746    1.1623    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2620   -2.9643    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9711   -3.3759    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6866   -2.9676    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6885   -2.1432    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9749   -1.7270    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3982   -3.3829    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3938   -4.2099    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1067   -4.6255    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8245   -4.2150    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8249   -3.3849    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1114   -2.9731    0.0000 C   0  0  0  0  0  0           0  0  0
  1 16  1  0     0  0
 16 17  1  0     0  0
  9  5  1  0     0  0
  3 18  1  0     0  0
  3 19  2  0     0  0
  8 10  1  6     0  0
  3 20  2  0     0  0
  1  2  1  0     0  0
  4 21  2  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  1  4  1  0     0  0
 22 23  1  0     0  0
 18 24  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 18 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
 29 30  2  0     0  0
  8  9  1  0     0  0
 30 31  1  0     0  0
 13 17  1  0     0  0
 31 32  2  0     0  0
 14 15  1  0     0  0
 32 33  1  0     0  0
 15  1  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00105>
6.43651891460559

$$$$

          11280714532D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    3.8417    0.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    2.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.6917    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 15  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18  3  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 21  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 32 28  1  0     0  0
  9 14  2  0     0  0
 27 32  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.76955107862173

><pIC50 value against TTDC00105>
5.60205999132796

$$$$

          11280715492D 1   1.00000     0.00000     0

 28 28  0     1  0            999 V2000
    0.1792  -20.0467    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8097  -20.0635    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4183  -20.8358    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0285  -20.8715    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1919  -21.1211    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8113  -21.0988    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1919  -21.9315    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8491  -21.9994    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4177  -22.1739    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9823  -22.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3589  -22.9653    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9968  -22.9678    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3497  -23.2325    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6651  -19.3800    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3167  -19.4127    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1375  -19.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5499  -18.6980    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5501  -20.1269    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3749  -18.6978    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.1372  -17.9836    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3122  -17.9837    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8996  -17.2693    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8999  -18.6983    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7872  -17.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7875  -19.4122    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3746  -17.2689    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6122  -17.9831    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0246  -17.2686    0.0000 O   0  0  0  0  0  0           0  0  0
  1 14  2  0     0  0
  1  3  1  0     0  0
  2 15  1  0     0  0
  2  4  1  6     0  0
 15 16  1  0     0  0
  3  5  1  0     0  0
 16 17  1  0     0  0
  4  6  1  0     0  0
 16 18  2  0     0  0
  5  7  1  0     0  0
 17 19  1  0     0  0
  6  8  1  0     0  0
 17 20  1  0     0  0
  7  9  1  0     0  0
 20 21  1  0     0  0
  8 10  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 21 23  1  0     0  0
 10 12  1  0     0  0
 19 24  1  0     0  0
 11 13  1  0     0  0
 19 25  1  6     0  0
 12 13  1  0     0  0
 24 26  2  0     0  0
  1  2  1  0     0  0
 24 27  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
6.30102999566398

$$$$

          05140812122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.58169870868026

><pIC50 value against TTDC00105>
9

$$$$

          11280715052D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  8  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8 10  1  6     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  9  2  0     0  0
 13 15  1  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16  3  2  0     0  0
 17  2  2  0     0  0
 11 18  1  1     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 13  1  0     0  0
 22 21  1  0     0  0
 23  9  1  0     0  0
 24 18  1  0     0  0
 25 12  1  0     0  0
 14 26  1  1     0  0
 27 20  1  0     0  0
 28 20  2  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 23  2  0     0  0
 32 31  1  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 33  2  0     0  0
  4 12  1  0     0  0
 25 32  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.19382002601611

><pIC50 value against TTDC00105>
7.4089353929735

$$$$

          11280715172D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    2.5542   -0.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5167   -1.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9375   -2.0375    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9292   -2.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5000   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.6250    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3417   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167    1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  1     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 12  1  0     0  0
 23 17  1  0     0  0
 24 25  1  0     0  0
 25 15  1  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
 17 19  2  0     0  0
  4  6  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.7851561519523

><pIC50 value against TTDC00105>
8.17392519729917

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
  3 13  1  1     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 19  1  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
  8 15  1  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
8.52287874528034

$$$$

          11280714442D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7167   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1917   -2.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3542   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167   -4.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  4  6  1  6     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 27  1  0     0  0
 24 28  2  0     0  0
 25 21  1  0     0  0
 26 19  2  0     0  0
 27 22  2  0     0  0
 28 20  1  0     0  0
 29 18  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 24 26  1  0     0  0
  5 16  1  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00105>
8.20065945054642

$$$$

          11280715202D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.5167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -0.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9500   -0.9125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0917   -0.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6667   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9500   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  4  9  1  6     0  0
  3 10  1  1     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14 25  1  0     0  0
 15  7  1  0     0  0
 16 19  1  0     0  0
 17  9  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
  5 23  1  6     0  0
 24 10  1  0     0  0
 25 31  1  0     0  0
 26 13  2  0     0  0
 27 13  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 30  1  0     0  0
 32 27  2  0     0  0
 33 26  1  0     0  0
 34 32  1  0     0  0
 16 18  2  0     0  0
 14 16  1  0     0  0
 34 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.02227639471115

><pIC50 value against TTDC00105>
8.05060999335509

$$$$

          11280715352D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    4.2542   -2.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5500   -3.7167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5417   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7250   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -4.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -6.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5542   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2750    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  6     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  4  1  0     0  0
  2 21  1  0     0  0
 22 24  1  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 18  1  0     0  0
 26 19  1  0     0  0
 27 26  1  0     0  0
 27 28  1  6     0  0
 29 22  1  0     0  0
 30 29  1  0     0  0
  9 15  1  0     0  0
 27 25  1  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.60032627851896

><pIC50 value against TTDC00105>
5.21112488422458

$$$$

          11280715012D 1   1.00000     0.00000     0

 33 32  0     1  0            999 V2000
    1.9167   -5.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9542   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -6.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8792   -5.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -5.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  3  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
  7 17  1  1     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 30  1  0     0  0
 22 32  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 22  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 25  1  0     0  0
 32 31  1  0     0  0
 33 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00105>
5

$$$$

          11280715072D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -4.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3500   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
   11.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3417   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6 11  1  0     0  0
  7 29  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11 20  1  0     0  0
  3 12  1  6     0  0
 13  4  2  0     0  0
 14  6  2  0     0  0
 15  5  2  0     0  0
 16  4  1  0     0  0
 17 34  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21 36  1  0     0  0
 22 25  1  0     0  0
 23 18  1  0     0  0
 24 26  1  0     0  0
 25 27  2  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 12  1  0     0  0
 29 41  1  0     0  0
 30  7  1  0     0  0
 31  7  1  0     0  0
 32 33  1  0     0  0
  8 33  1  1     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 32  1  0     0  0
 37 19  1  0     0  0
 38 22  1  0     0  0
 39 28  1  0     0  0
 40 28  1  0     0  0
 41 42  1  0     0  0
 42 37  1  0     0  0
 43 40  1  0     0  0
 44 39  1  0     0  0
 45 43  1  0     0  0
 22 24  2  0     0  0
 45 44  1  0     0  0
 17 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.698970004336

><pIC50 value against TTDC00105>
8.58335949266172

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    5.6375   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0667   -6.9375    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7875   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -6.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2125   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -7.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9250   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -5.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -5.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6417   -5.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5000   -6.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2125   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -6.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3542   -6.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -8.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875  -10.1375    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  3  1  0     0  0
  5  8  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10 16  1  0     0  0
  3 11  1  6     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  4  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 22  1  0     0  0
  7 22  1  1     0  0
 23 21  1  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
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 34 31  1  0     0  0
 34 32  1  0     0  0
 33 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00105>
5.83268266525182

$$$$

  SciTegic08041117222D

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M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
7.54211810326601

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
7.43297363384094

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
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   -4.5621   -9.3618    0.0000 F   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
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 11 14  2  0     0  0
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 16 19  1  0     0  0
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 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
6.82390874094432

$$$$

          11280715252D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.8750   -0.0292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1208   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
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  2  1  1  0     0  0
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 18  1  1  0     0  0
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  4  3  1  0     0  0
 33 34  1  0     0  0
  7 13  1  0     0  0
 21 16  2  0     0  0
 29 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDC00105>
7.74472749489669

$$$$

  CDK    9/16/09,9:54

 44 47  0  0  0  0  0  0  0  0999 V2000
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   -4.9503   -8.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3427   -9.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
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  1  2  1  0  0  0  0 
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  3  4  1  0  0  0  0 
  5 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
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  2  8  1  1  0  0  0 
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 38 39  1  0  0  0  0 
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 39 40  1  0  0  0  0 
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 41 42  1  0  0  0  0 
 42 38  1  0  0  0  0 
 35 38  1  0  0  0  0 
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 39 43  2  0  0  0  0 
 20 21  1  0  0  0  0 
 42 44  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.10237290870956

><pIC50 value against TTDC00105>
6.03621217265444

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    6.8792   -5.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2792   -5.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9792   -5.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2750   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -5.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792   -5.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5042   -6.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1125   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13 25  2  0     0  0
 14  7  2  0     0  0
 15  3  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18 19  1  0     0  0
 19 10  1  0     0  0
 20 21  2  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 28  1  0     0  0
 24 12  1  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 30  1  0     0  0
 28 15  1  0     0  0
 29 35  2  0     0  0
 30 23  1  0     0  0
 31 18  2  0     0  0
 32 26  1  0     0  0
 33 27  1  0     0  0
 34 27  2  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
 37 33  2  0     0  0
 38 36  2  0     0  0
 22 20  1  0     0  0
 13 29  1  0     0  0
 38 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDC00105>
8.65757731917779

$$$$

          11280715342D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    6.8667   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -4.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -4.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5917   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0125   -4.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8667   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042   -4.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.1167    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  1  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15 21  1  0     0  0
 16 17  1  0     0  0
  8 17  1  1     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 14  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 26  2  0     0  0
 29 28  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.26760624017703

><pIC50 value against TTDC00105>
5.46852108295775

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00105>
7.74232142513082

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5375   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  3  0     0  0
 11  6  1  6     0  0
  7  2  1  0     0  0
  8 23  1  0     0  0
  9  7  1  0     0  0
  3 10  1  6     0  0
 11  9  1  0     0  0
 12 20  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16  6  2  0     0  0
  7 17  1  1     0  0
 18  4  1  0     0  0
 19 13  1  0     0  0
 20 30  2  0     0  0
 21 29  1  0     0  0
 22 13  2  0     0  0
 23 28  2  0     0  0
 24  6  1  0     0  0
 25 26  1  0     0  0
 26 17  1  0     0  0
 27 19  2  0     0  0
 28 22  1  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 10  1  0     0  0
 32 10  1  0     0  0
 33 10  1  0     0  0
 34 11  1  0     0  0
 35 18  1  0     0  0
 36 34  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
 12 21  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00105>
8.04575749056067

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
6.49485002168009

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 15  2  0     0  0
 10  4  2  0     0  0
 11  8  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
  3 16  1  1     0  0
 17  4  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20  8  1  0     0  0
 21 20  2  0     0  0
 22 21  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
  9 14  1  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00105>
7.76955107862173

$$$$

  SciTegic05161214222D

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

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00105>
5.39794000867204

$$$$

          11280714452D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    7.3292   -1.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3292   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3292   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5250   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -3.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    9.4667   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1875    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6125    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3250    1.5208    0.0000 S   0  0  0  0  0  0           0  0  0
   11.6125    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0417    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750   -5.4917    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 10  1  0     0  0
  5  4  3  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 16  2  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20  5  1  0     0  0
 21  6  1  0     0  0
 22 25  1  0     0  0
 23 22  1  0     0  0
 24 18  1  0     0  0
 25 19  2  0     0  0
 10 26  1  1     0  0
 27 23  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 26  1  0     0  0
 31 28  2  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
 17 11  1  0     0  0
 24 22  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00105>
5.29242982390206

$$$$

          11280715122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00105>
7.85387196432176

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
7.74232142513082

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    6.4667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1917   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5917   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9042   -4.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4667   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625   -5.6667    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 24  1  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
  8 19  1  1     0  0
  9 20  1  1     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 17  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 16  2  0     0  0
 28 16  1  0     0  0
 29 18  1  0     0  0
 30 25  2  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 31  2  0     0  0
 30 35  1  0     0  0
 32 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.20760831050175

><pIC50 value against TTDC00105>
5.07058107428571

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    5.7875   -2.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0750   -3.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5417   -3.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7167   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4042   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1125   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8917   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5792   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 17  1  0     0  0
 22 23  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 26  2  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 17 19  2  0     0  0
  6  7  1  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
7.76955107862173

$$$$

          11280714442D 1   1.00000     0.00000     0

 40 41  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9667   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6792   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
 11  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  3  9  1  6     0  0
 10 19  2  0     0  0
 11  8  1  0     0  0
 12 13  1  0     0  0
 13 25  2  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
  7 22  1  1     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25 31  1  0     0  0
 26 30  2  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34  9  1  0     0  0
 35 11  1  0     0  0
 36 23  1  0     0  0
 37 24  1  0     0  0
 38 35  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 13 26  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.46852108295774

><pIC50 value against TTDC00105>
7.30980391997149

$$$$

          11280714522D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    4.5875   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -2.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1542   -2.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -2.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4417   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5792   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8500   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6792   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125   -2.8167    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  7  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
  2 10  1  1     0  0
 11  4  2  0     0  0
  7 12  1  6     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16 15  2  0     0  0
 17  8  1  0     0  0
  3 18  1  6     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
  3 21  1  1     0  0
 22 10  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 26  2  0     0  0
 30 23  1  0     0  0
 31 24  2  0     0  0
 32 25  1  0     0  0
 33 29  1  0     0  0
 34 31  1  0     0  0
 32 33  2  0     0  0
 30 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.2839966563652

><pIC50 value against TTDC00105>
7.04095860767891

$$$$

          11280715412D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    7.2917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042    0.1333    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7250    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5792   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4417   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  6  2  0     0  0
 11 14  2  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16 11  1  0     0  0
 17  3  1  0     0  0
 18 16  2  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 21  1  0     0  0
  2  5  1  0     0  0
 15 11  1  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.0467236633327

><pIC50 value against TTDC00105>
5.04575749056067

$$$$

          11280715382D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    6.2000   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -3.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4875   -3.9500    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9125   -3.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -3.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9125   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.5375    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2000   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -4.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -2.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9125   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -5.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6250   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
 13  7  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
  4 11  1  6     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
  8 14  1  1     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 20  2  0     0  0
 30 28  2  0     0  0
 31 26  2  0     0  0
 30 29  1  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.32790214206428

><pIC50 value against TTDC00105>
5.44369749923271

$$$$

          11280715062D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2500   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 24  1  0     0  0
 21 32  1  0     0  0
 22 25  1  0     0  0
 23 19  1  0     0  0
 24 26  2  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 18  1  0     0  0
 28 20  1  0     0  0
 29  8  1  0     0  0
 30 16  1  0     0  0
 31 11  1  0     0  0
 32 27  1  0     0  0
 33 30  1  0     0  0
 34 30  1  0     0  0
 35 29  2  0     0  0
 36 35  1  0     0  0
  3 11  1  0     0  0
 31 36  2  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.2839966563652

><pIC50 value against TTDC00105>
7.95860731484177

$$$$

          11280715072D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    8.4292   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -3.1167    0.0000 P   0  0  3  0  0  0           0  0  0
    7.0042   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -3.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    9.8542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -4.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2917   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917    1.4333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.1417    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  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  5  8  1  6     0  0
  9 12  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12 19  1  0     0  0
  4 13  1  0     0  0
 14  6  2  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  6  1  0     0  0
 18  3  1  0     0  0
 19 25  1  0     0  0
 20 15  1  0     0  0
 21 27  2  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25 30  2  0     0  0
 26 29  1  0     0  0
 27 32  1  0     0  0
 28 31  2  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31 22  1  0     0  0
 32 22  2  0     0  0
 33 16  1  0     0  0
 34  8  1  0     0  0
 35  8  1  0     0  0
 36  8  1  0     0  0
 37  9  1  0     0  0
 38 16  1  0     0  0
 39 17  1  0     0  0
 40 33  1  0     0  0
 41 37  2  0     0  0
 42 41  1  0     0  0
 21 28  1  0     0  0
 19 26  2  0     0  0
 42 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.18045606445813

><pIC50 value against TTDC00105>
5.79588001734407

$$$$

          11280714562D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    2.3375   -4.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9375   -4.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -3.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.9667    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.8583   -4.1042    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.7750   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 25  1  0     0  0
 23 19  1  0     0  0
 24 26  1  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 29  2  0     0  0
 13  8  1  0     0  0
 20 19  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00105>
7.65757731917779

$$$$

          11280714442D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.2000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
 10  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11 19  2  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  9  2  0     0  0
 15  5  2  0     0  0
  6 16  1  1     0  0
 17  4  1  0     0  0
 18 24  2  0     0  0
 19 25  1  0     0  0
 20 14  1  0     0  0
 21  5  1  0     0  0
 22 23  1  0     0  0
 23 16  1  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26 20  1  0     0  0
 27  9  1  0     0  0
 28 27  2  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32 10  1  0     0  0
 33 28  1  0     0  0
 34 17  1  0     0  0
 35 32  1  0     0  0
 36 35  1  0     0  0
 37 36  1  0     0  0
 11 18  1  0     0  0
 33 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.31875876262441

><pIC50 value against TTDC00105>
7.67778070526608

$$$$

          11280714482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.1249387366083

><pIC50 value against TTDC00105>
8.72124639904717

$$$$

          11280715312D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    3.7292   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7292   -2.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -3.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0292   -3.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4292   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -4.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  6  5  1  1     0  0
  6  4  1  0     0  0
  3  7  1  6     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  5  1  0     0  0
 14  8  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 26  2  0     0  0
 18 13  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22 23  2  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 16  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 33  2  0     0  0
 29 18  2  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 27  1  0     0  0
 33 29  1  0     0  0
  6  7  1  0     0  0
 22 24  1  0     0  0
 28 17  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.65757731917779

><pIC50 value against TTDC00105>
8

$$$$

          11280715082D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    0.4917   -4.8292    0.0000 P   0  0  3  0  0  0           0  0  0
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4875   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0625   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    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  7  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8 19  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
  5 11  1  6     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  1  1  0     0  0
 15  1  1  0     0  0
 16 25  1  0     0  0
  4 17  1  1     0  0
 18 13  1  0     0  0
 19 18  1  0     0  0
 20 11  1  0     0  0
 21 27  1  0     0  0
 22  8  1  0     0  0
 23  8  1  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 21  2  0     0  0
 29 21  1  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
 37 32  1  0     0  0
 37 33  2  0     0  0
 35 36  1  0     0  0
 16 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.09044397075882

><pIC50 value against TTDC00105>
5.07572071393812

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7750   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  3  7  1  1     0  0
  8 11  1  0     0  0
  9 21  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  1  2  0     0  0
 13  4  2  0     0  0
  5 14  1  1     0  0
 15  8  2  0     0  0
 16 30  1  0     0  0
 17  4  1  0     0  0
 18  8  1  0     0  0
 19 10  2  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 28  1  0     0  0
 23  6  2  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26 23  1  0     0  0
 27 14  1  0     0  0
 28 17  1  0     0  0
 29 10  1  0     0  0
 30 25  1  0     0  0
 31 24  1  0     0  0
 32 26  2  0     0  0
 33 19  1  0     0  0
 34 27  1  0     0  0
 35 27  1  0     0  0
 36 29  2  0     0  0
 37 36  1  0     0  0
 19 32  1  0     0  0
 37 33  2  0     0  0
 31 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22914798835786

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

          11280715332D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    5.8250   -2.8042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1125   -3.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5792   -4.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9292   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 22  1  0     0  0
 27 25  1  0     0  0
 16 18  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
8.69897000433602

$$$$

          11280714452D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    3.6250   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6250   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6250   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1875   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -0.6750    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.0500   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -8.1042    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 19  1  0     0  0
  8 20  1  0     0  0
  9  8  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 24  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 25  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28  9  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 23 19  2  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00105>
5.06449273417529

$$$$

          11280715132D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    5.0542   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -2.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4875   -3.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2042   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6292   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -4.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0667   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6292   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167    0.7833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2000   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -4.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0542   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10 17  1  0     0  0
  3 11  1  6     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17 15  1  0     0  0
 18 23  1  0     0  0
 19  6  1  0     0  0
 20 30  1  0     0  0
 21 18  1  0     0  0
 22 25  1  0     0  0
 23 26  2  0     0  0
 24 16  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 11  1  0     0  0
 28 29  1  0     0  0
  7 29  1  1     0  0
 30 28  1  0     0  0
 31 27  1  0     0  0
 32 27  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 22 18  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
9.09691001300806

$$$$

          11280715062D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
   -1.9708   -0.7625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2583   -2.0625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2583    0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5458    0.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1667    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9708    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8375   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708    1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6833    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7208   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    2.4333    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6208    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    3.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  1     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
  7 14  1  1     0  0
 15  8  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
  4  5  1  0     0  0
 29 30  1  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00105>
6.27818938478745

$$$$

          11280715312D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    0.0167   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0167   -1.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6667   -3.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4875   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -4.3625    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2833   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0250   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  7  3  1  1     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
  5 11  1  6     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  6  2  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 23  2  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 10  1  0     0  0
 26 10  1  0     0  0
 27 19  1  0     0  0
 28 22  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
  7 11  1  0     0  0
 22 24  1  0     0  0
  8 10  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
8.52287874528034

$$$$

          11280715412D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    2.5000    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    0.7583    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5000    1.9958    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292    1.9958    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7792    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125    3.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  6  2  0     0  0
 11 15  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  3  1  0     0  0
 15 18  1  0     0  0
 16 14  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 22  2  0     0  0
 30 26  2  0     0  0
 31 28  1  0     0  0
  2  5  1  0     0  0
 17 15  2  0     0  0
 27 31  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00105>
6.03151705144606

$$$$

          11280714442D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    5.0500   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -9.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -9.5625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7625   -9.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7625   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -9.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4750   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292  -10.3875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7625   -9.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0500   -8.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042  -10.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0500  -10.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292  -11.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167  -10.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -9.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -8.3167    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  1  1  0     0  0
  5  1  1  0     0  0
 10  6  1  6     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  4  9  1  6     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12 20  1  0     0  0
 13 12  1  0     0  0
 14  3  2  0     0  0
 15  6  2  0     0  0
  7 16  1  1     0  0
 17 28  1  0     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 29  2  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23 26  1  0     0  0
 24 25  1  0     0  0
 25 16  1  0     0  0
 26 19  2  0     0  0
 27 18  1  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31  9  1  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34 10  1  0     0  0
 35 21  1  0     0  0
 36 21  2  0     0  0
 37 34  1  0     0  0
 38 37  1  0     0  0
 39 38  1  0     0  0
 40 35  2  0     0  0
 41 36  1  0     0  0
 42 41  2  0     0  0
 40 42  1  0     0  0
 12 17  2  0     0  0
 23 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDC00105>
8.39794000867204

$$$$

          11280715342D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    6.4667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3125   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1875   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5917   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9125   -4.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4667   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -1.1000    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 23  1  0     0  0
 17 18  1  0     0  0
  8 18  1  1     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
  9 22  1  1     0  0
 23 17  1  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 16  1  0     0  0
 27 16  2  0     0  0
 28 22  1  0     0  0
 29 24  1  0     0  0
 30 25  2  0     0  0
 31 26  2  0     0  0
 32 27  1  0     0  0
 33 30  1  0     0  0
 34 32  2  0     0  0
 29 33  2  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.48148606012211

><pIC50 value against TTDC00105>
5.30102999566398

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
10.0457574905607

><pIC50 value against TTDC00105>
7.30102999566398

$$$$

          11280715012D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    3.9875   -1.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2667   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5500   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8375   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4000   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -2.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8375   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 16  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12 24  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 12  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22  4  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 27  1  0     0  0
 26 18  1  0     0  0
 27 19  2  0     0  0
 28 25  1  0     0  0
 29 28  1  0     0  0
 15  9  1  0     0  0
 23 12  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.32790214206428

><pIC50 value against TTDC00105>
5.32790214206428

$$$$

          11280715152D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     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 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20  5  1  0     0  0
 21 19  1  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 26 27  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.22184874961636

><pIC50 value against TTDC00105>
6.39794000867204

$$$$

          11280714442D 1   1.00000     0.00000     0

 40 41  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9667   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
 11  5  1  6     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  3  9  1  6     0  0
 10 19  2  0     0  0
 11  8  1  0     0  0
 12 13  1  0     0  0
 13 25  2  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
  7 22  1  1     0  0
 23  4  1  0     0  0
 24 30  2  0     0  0
 25 31  1  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34  9  1  0     0  0
 35 11  1  0     0  0
 36 23  1  0     0  0
 37 27  1  0     0  0
 38 35  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 13 24  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDC00105>
7.50863830616573

$$$$

          11280714442D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2375   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6542   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  3  8  1  6     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 22  1  0     0  0
  7  6  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8.88605664769316

$$$$

          11280715192D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    8.4667   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -5.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6042   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -6.3500    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3250   -5.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3667   -7.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2250   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.3500    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7750   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0375   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -6.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792   -7.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3250   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -5.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.7000    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5792   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12  9  2  0     0  0
  2 13  1  1     0  0
 14  3  2  0     0  0
  6 15  1  6     0  0
 16  4  2  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 11 19  1  6     0  0
 20 15  1  0     0  0
 21 18  1  0     0  0
 22  9  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 29  1  0     0  0
 31 26  2  0     0  0
 32 25  1  0     0  0
 33 31  1  0     0  0
 12  8  1  0     0  0
 30 24  2  0     0  0
 33 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00105>
8.10790539730952

$$$$

          11280715022D 1   1.00000     0.00000     0

 31 31  0     1  0            999 V2000
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
  6 16  1  1     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 24  1  0     0  0
 23 27  1  0     0  0
 24 23  1  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 21  1  0     0  0
 29 18  2  0     0  0
 30 19  1  0     0  0
 31 30  2  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
5.99956592252068

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   13.7792   -4.7875    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9792   -4.5667    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4000   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9917   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6167   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7125   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4125   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1292   -2.3917    0.0000 C   0  0  3  0  0  0           0  0  0
   12.7542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -4.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3792   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5000   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3417   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4917   -1.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6000   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.3250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.7042   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6292   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2417   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0500   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  7  2  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8 13  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11 17  1  0     0  0
 12 11  1  0     0  0
 13  9  1  0     0  0
 14  6  2  0     0  0
 15  8  1  0     0  0
 16  6  1  0     0  0
 17 26  2  0     0  0
 18 25  1  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 15  1  0     0  0
 22 21  1  0     0  0
 23 27  1  0     0  0
 24  5  1  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 23  1  0     0  0
 30 16  1  0     0  0
 31  7  1  0     0  0
 32 33  1  0     0  0
 33 31  2  0     0  0
  3  5  1  0     0  0
 24 32  2  0     0  0
 18 11  2  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
8.49485002168009

$$$$

          11280715052D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    3.3542   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
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    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7500   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
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    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6292   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7 10  1  6     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 17  1  0     0  0
 15 12  1  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 11 20  1  1     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 22  1  0     0  0
 24  9  1  0     0  0
 25 20  1  0     0  0
 26 13  1  0     0  0
 27 25  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 29  1  0     0  0
  4 13  1  0     0  0
 26 30  2  0     0  0
 16 15  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.05551732784983

><pIC50 value against TTDC00105>
8.27572413039921

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
7.74232142513082

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00105>
5.44369749923271

$$$$

          11280714442D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    3.2625   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5417   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -2.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6875   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.4000    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1125   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -3.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2625    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -2.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5417   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9750    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -2.8125    0.0000 N   0  0  0  0  0  0           0  0  0
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    2.5500    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
 10  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9 13  1  0     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12  4  2  0     0  0
 13 19  2  0     0  0
 14  5  2  0     0  0
 15  9  1  0     0  0
  6 16  1  1     0  0
 17  4  1  0     0  0
 18  5  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 29  2  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 10  1  0     0  0
 27 15  2  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 17  1  0     0  0
 31 26  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
 34 28  2  0     0  0
 35 27  1  0     0  0
 36 34  1  0     0  0
 21  9  2  0     0  0
 36 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.61978875828839

><pIC50 value against TTDC00105>
5.82390874094432

$$$$

          11280715212D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    1.0667   -2.7750    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5417   -2.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0167   -2.7750    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5083   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0250   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5375   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13 11  2  0     0  0
 14 10  1  0     0  0
  3 15  1  1     0  0
 16  9  1  0     0  0
  2 17  1  1     0  0
 18 12  1  0     0  0
 19 20  1  0     0  0
 20 25  1  0     0  0
 21 18  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 22  1  0     0  0
 28 26  1  0     0  0
 12 14  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00105>
6.30102999566398

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    3.4469    1.6512    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4457    0.8233    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1611    0.4101    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8780    0.8237    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8751    1.6549    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1593    2.0643    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7318    2.0639    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1568    2.8899    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5886    2.0704    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3051    1.6603    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0176    1.2509    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7158    2.3764    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8978    0.9421    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0165    0.4281    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7281    0.0189    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4398    0.4312    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4355    1.2572    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7233    1.6627    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1562    0.0209    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8698    0.4361    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5842    0.0235    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2972    0.4380    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2949    1.2645    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5735    1.6747    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8633    1.2578    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0080    1.6807    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7249    1.2713    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 11 14  2  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  6  8  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  5  9  1  0     0  0
 16 19  1  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  2  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 10 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
 10 13  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76447155309245

><pIC50 value against TTDC00105>
6.51144928349956

$$$$

          11280715332D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    5.6625   -3.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9500   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4167   -5.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5917   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -5.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4042   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
  3 10  1  6     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 16 18  2  0     0  0
  7 10  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
7.79588001734407

$$$$

          11280714442D 1   1.00000     0.00000     0

 40 41  0     1  0            999 V2000
    3.6167   -9.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -2.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9042   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -9.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0500   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -9.0875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292  -10.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7625   -9.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9042   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042  -10.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -8.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -7.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3292   -2.0750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0417   -2.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1917   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -9.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -7.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500  -10.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292  -11.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167  -10.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  9  1  0     0  0
 13  7  1  6     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10 14  1  0     0  0
 11  8  1  0     0  0
  4 12  1  6     0  0
 13 11  1  0     0  0
 14 23  2  0     0  0
 15  3  2  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
 18  2  1  0     0  0
 19  2  1  0     0  0
 20  2  1  0     0  0
  8 21  1  1     0  0
 22  5  1  0     0  0
 23 29  1  0     0  0
 24 28  2  0     0  0
 25  7  1  0     0  0
 26 27  1  0     0  0
 27 21  1  0     0  0
 28 26  1  0     0  0
 29 26  2  0     0  0
 30 32  1  0     0  0
 31 10  1  0     0  0
 32 31  2  0     0  0
 33 12  1  0     0  0
 34 12  1  0     0  0
 35 12  1  0     0  0
 36 13  1  0     0  0
 37 22  1  0     0  0
 38 36  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 14 24  1  0     0  0
 30  6  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.44369749923271

><pIC50 value against TTDC00105>
5.95860731484178

$$$$

          11280714552D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    1.6417   -4.4125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -4.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -5.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -5.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7792   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -6.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -8.1042    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  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  5  2  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13 14  2  0     0  0
 14 10  1  0     0  0
 15  9  2  0     0  0
 16 11  1  0     0  0
 17 13  1  0     0  0
 18 12  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
 15 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00105>
6.73518217699046

$$$$

          11280714452D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    7.3792   -0.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3792   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -2.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5042   -6.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9500   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5167    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9500    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6625    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6625    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3750    1.9083    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2250   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -7.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0917    1.4958    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  9  1  0     0  0
  5  3  1  0     0  0
  6 24  1  0     0  0
  7  1  1  0     0  0
  8  6  3  0     0  0
  9 14  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 18  1  0     0  0
 13 12  1  0     0  0
 14 20  2  0     0  0
 15  5  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20  8  1  0     0  0
 21 34  1  0     0  0
 22 13  2  0     0  0
 23 13  1  0     0  0
 24  3  1  0     0  0
 25  5  1  0     0  0
 26 27  1  0     0  0
 27 23  2  0     0  0
 28 22  1  0     0  0
 29  4  1  0     0  0
 30  4  1  0     0  0
 31 26  1  0     0  0
 32 33  1  0     0  0
 33 36  2  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 20  1  0     0  0
 37 31  1  0     0  0
 19 12  2  0     0  0
 28 26  2  0     0  0
  9 32  2  0     0  0
 35 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00105>
5.45345733652187

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.2000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1042   -3.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
 11  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  3  9  1  6     0  0
 10 22  1  0     0  0
 11  8  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  2  2  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
  7 20  1  1     0  0
 21  4  1  0     0  0
 22 30  2  0     0  0
 23 29  1  0     0  0
 24  6  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 15  1  0     0  0
 28 20  1  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31  9  1  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34 11  1  0     0  0
 35 21  1  0     0  0
 36 34  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
 10 23  2  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.79588001734407

><pIC50 value against TTDC00105>
5.82390874094432

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 34  0     1  0            999 V2000
    3.5542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -3.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0083   -3.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -3.1250    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7333   -3.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4167   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0000   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042    3.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4250   -5.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7042   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  9  7  1  6     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 13  1  0     0  0
  8 18  1  1     0  0
 19  9  1  0     0  0
 20 24  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 18  1  0     0  0
 24 28  1  0     0  0
 25 17  1  0     0  0
 26 17  1  0     0  0
 27 31  1  0     0  0
 28 27  1  0     0  0
 29 23  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 21  2  0     0  0
 33 22  1  0     0  0
 34 33  2  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00105>
6.61978875828839

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    2.3705   -9.0008    0.0000 C   0  0
    2.3705   -9.8259    0.0000 C   0  0
    3.0826  -10.2343    0.0000 O   0  0
    3.7947   -9.8259    0.0000 C   0  0
    3.7947   -9.0008    0.0000 C   0  0
    3.0826   -8.5842    0.0000 C   0  0
    2.3431   -8.1980    0.0000 C   0  0
    1.6473   -8.6414    0.0000 N   0  0
    2.3072   -7.3738    0.0000 O   0  0
    0.9154   -8.2602    0.0000 O   0  0
    3.7915   -8.1674    0.0000 S   0  0
    4.5092   -8.5744    0.0000 C   0  0
    4.1999   -7.4507    0.0000 O   0  0
    3.2039   -7.5799    0.0000 O   0  0
    4.5119   -9.3978    0.0000 C   0  0
    5.2288   -9.8047    0.0000 C   0  0
    5.9411   -9.3864    0.0000 C   0  0
    5.9320   -8.5572    0.0000 C   0  0
    5.2145   -8.1540    0.0000 C   0  0
    6.6593   -9.7925    0.0000 O   0  0
    7.3701   -9.3733    0.0000 C   0  0
    8.0884   -9.7794    0.0000 C   0  0
    8.7988   -9.3607    0.0000 C   0  0
    9.5166   -9.7666    0.0000 C   0  0
    9.6146  -10.5853    0.0000 N   0  0
   10.4227  -10.7496    0.0000 N   0  0
   10.8286  -10.0317    0.0000 N   0  0
   10.2713   -9.4240    0.0000 N   0  0
    9.0112  -11.1437    0.0000 C   0  0
    8.2234  -10.8964    0.0000 C   0  0
    7.6174  -11.4545    0.0000 C   0  0
    7.7980  -12.2600    0.0000 C   0  0
    8.5900  -12.5044    0.0000 C   0  0
    9.1926  -11.9446    0.0000 C   0  0
    7.1918  -12.8203    0.0000 O   0  0
    6.4034  -12.5754    0.0000 C   0  0
    5.7972  -13.1357    0.0000 F   0  0
    6.2213  -11.7702    0.0000 F   0  0
    5.6000  -12.3583    0.0000 F   0  0
 12 15  2  0
  1  2  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 23 24  1  0
 24 25  1  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 20 21  1  0
  3  4  1  0
 29 30  2  0
 21 22  1  0
 30 31  1  0
  6 11  1  0
 31 32  2  0
 22 23  1  0
 32 33  1  0
  4  5  1  0
 33 34  2  0
 34 29  1  0
 25 29  1  0
 11 12  1  0
 32 35  1  0
  5  6  1  0
 35 36  1  0
 11 13  2  0
 36 37  1  0
 11 14  2  0
 36 38  1  0
  6  7  1  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.36653154442041

><pIC50 value against TTDC00105>
8.00436480540245

$$$$

          11280715072D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    3.8250   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.6167    0.0000 P   0  0  3  0  0  0           0  0  0
    2.3917   -0.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5417   -1.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9625    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    3.1083    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  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  5  8  1  6     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
  4 11  1  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 11  1  0     0  0
 17 13  1  0     0  0
 18 16  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 14  1  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
 25 18  2  0     0  0
 26 18  1  0     0  0
 27 23  2  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 24  1  0     0  0
 31 30  2  0     0  0
 32 29  1  0     0  0
 32 28  2  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00105>
5.56863623584101

$$$$

          11280714442D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -2.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9000   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6 12  1  0     0  0
  3  7  1  6     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 22  2  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 24  1  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
 30 28  1  0     0  0
 19 21  1  0     0  0
  6  5  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.16749108729376

><pIC50 value against TTDC00105>
8.48148606012211

$$$$

          11280715212D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
   -2.4333   -0.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.9583   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750   -0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9583   -1.3792    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3875   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7417    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    1.6333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.4333   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -3.1875    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  3  1  0     0  0
  1  6  1  6     0  0
  7 14  2  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  2  1  0     0  0
 19 21  1  0     0  0
 20 10  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
  7 15  1  0     0  0
 28 27  1  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00105>
6.84466396253494

$$$$

          11280714442D 1   1.00000     0.00000     0

 30 30  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
  6 13  1  1     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16 13  1  0     0  0
 17 16  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 14  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 28  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.82390874094432

><pIC50 value against TTDC00105>
5.42021640338319

$$$$

          11280715202D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    3.3667   -7.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8167   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4417   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9667   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -6.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500   -8.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -7.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6 15  1  0     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11 14  1  0     0  0
 14 12  1  6     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
 19  7  2  0     0  0
 20  6  2  0     0  0
 21 12  2  0     0  0
 10 22  1  6     0  0
 15 23  1  1     0  0
 24 13  1  0     0  0
 25 12  1  0     0  0
 26 23  1  0     0  0
 27  5  1  0     0  0
 28  4  1  0     0  0
 29 26  1  0     0  0
 30 22  1  0     0  0
 31 24  1  0     0  0
 32 24  2  0     0  0
 33 29  1  0     0  0
 34 29  2  0     0  0
 35 30  1  0     0  0
 36 30  1  0     0  0
 37 28  2  0     0  0
 38 27  2  0     0  0
 39 34  1  0     0  0
 40 33  2  0     0  0
 41 32  1  0     0  0
 42 31  2  0     0  0
 43 41  2  0     0  0
 44 39  2  0     0  0
  5  4  2  0     0  0
 37 38  1  0     0  0
 44 40  1  0     0  0
 43 42  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
7.48148606012211

$$$$

  SciTegic01161211212D

 34 37  0  0  0  0            999 V2000
    1.1593  -10.8924    0.0000 C   0  0
    0.4421  -11.3011    0.0000 C   0  0
    0.4374  -12.1220    0.0000 C   0  0
    1.1483  -12.5405    0.0000 N   0  0
    1.8719  -11.3047    0.0000 C   0  0
    0.4444  -10.4824    0.0000 S   0  0
    1.8746  -10.4783    0.0000 C   0  0
    1.8765  -12.1297    0.0000 C   0  0
   -0.2694  -10.8974    0.0000 C   0  0
   -0.9837  -10.4827    0.0000 C   0  0
   -1.6971  -10.8970    0.0000 C   0  0
   -1.6951  -11.7236    0.0000 C   0  0
   -0.9738  -12.1341    0.0000 C   0  0
   -0.2634  -11.7175    0.0000 C   0  0
    0.0250   -9.7623    0.0000 O   0  0
    0.8507   -9.7623    0.0000 O   0  0
   -2.4084  -12.1395    0.0000 O   0  0
   -3.1252  -11.7297    0.0000 C   0  0
   -3.1236  -10.9062    0.0000 C   0  0
   -3.8396  -10.4964    0.0000 C   0  0
   -4.5539  -10.9124    0.0000 C   0  0
   -4.5477  -11.7424    0.0000 C   0  0
   -3.8311  -12.1483    0.0000 C   0  0
   -5.2712  -10.5035    0.0000 Cl  0  0
    2.5901  -10.8903    0.0000 N   0  0
    1.8736   -9.6526    0.0000 O   0  0
    3.3047  -10.4766    0.0000 O   0  0
    1.1405  -13.3661    0.0000 C   0  0
    1.8518  -13.7856    0.0000 C   0  0
    1.8411  -14.6091    0.0000 C   0  0
    2.5515  -15.0283    0.0000 C   0  0
    3.2714  -14.6221    0.0000 C   0  0
    3.2764  -13.7922    0.0000 C   0  0
    2.5653  -13.3765    0.0000 C   0  0
  1  5  1  0
 12 17  1  0
  2  3  1  0
 17 18  1  0
  6  9  1  0
 18 19  2  0
  3  4  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
  4  8  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  8  5  1  0
 21 24  1  0
 11 12  2  0
  7 25  1  0
  1  2  1  0
  7 26  2  0
 12 13  1  0
 25 27  1  0
  6  1  1  0
  4 28  1  0
 13 14  2  0
 28 29  1  0
 14  9  1  0
 29 30  2  0
 30 31  1  0
  6 15  2  0
 31 32  2  0
  1  7  1  0
 32 33  1  0
  6 16  2  0
 33 34  2  0
 34 29  1  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.25963731050576

$$$$

          11280715342D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    6.8125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2500   -4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -5.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9542   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8125   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1042   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  5  8  1  6     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11  9  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 28  1  0     0  0
 19 20  1  0     0  0
  9 20  1  1     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23  8  1  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 14  2  0     0  0
 27 14  1  0     0  0
 28 19  1  0     0  0
 29 18  2  0     0  0
 30 18  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 27  2  0     0  0
 34 24  2  0     0  0
 35 30  2  0     0  0
 36 29  1  0     0  0
 37 33  1  0     0  0
 38 31  2  0     0  0
 39 35  1  0     0  0
 32 37  2  0     0  0
 34 38  1  0     0  0
 36 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.3829996588791

><pIC50 value against TTDC00105>
7.31875876262441

$$$$

          11280714442D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2375   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  3  8  1  6     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  7  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  5  1  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 24  1  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.46852108295774

><pIC50 value against TTDC00105>
6.74472749489669

$$$$

  SciTegic01161211243D

 30 31  0  0  0  0            999 V2000
   -4.3063   -0.3113    0.0000 C   0  0
   -4.3102    0.5137    0.0000 S   0  0
   -4.3177    1.3430    0.0000 N   0  0
   -3.4852    0.5194    0.0000 O   0  0
   -5.1351    0.5037    0.0000 O   0  0
   -3.6070    1.7621    0.0000 C   0  0
   -2.8888    1.3561    0.0000 C   0  0
   -2.1782    1.7751    0.0000 N   0  0
   -2.8812    0.5311    0.0000 O   0  0
   -1.4598    1.3693    0.0000 O   0  0
   -5.0360    1.7490    0.0000 O   0  0
   -5.0436    2.5739    0.0000 C   0  0
   -5.7618    2.9800    0.0000 C   0  0
   -4.3329    2.9930    0.0000 C   0  0
   -4.9672   -0.8014    0.0000 C   0  0
   -4.7085   -1.5850    0.0000 C   0  0
   -3.8834   -1.5810    0.0000 C   0  0
   -3.6322   -0.7953    0.0000 S   0  0
   -3.3953   -2.2463    0.0000 C   0  0
   -2.8143   -2.8280    0.0000 C   0  0
   -2.2323   -3.4103    0.0000 C   0  0
   -2.4482   -4.2057    0.0000 C   0  0
   -1.8669   -4.7875    0.0000 C   0  0
   -1.0708   -4.5746    0.0000 C   0  0
   -0.8592   -3.7747    0.0000 C   0  0
   -1.4420   -3.1963    0.0000 C   0  0
   -0.4865   -5.1574    0.0000 C   0  0
   -0.6991   -5.9545    0.0000 C   0  0
   -0.1148   -6.5372    0.0000 C   0  0
   -0.3274   -7.3343    0.0000 C   0  0
  7  8  1  0
  7  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  1  1  0
  2  5  2  0
 17 19  1  0
  8 10  1  0
 19 20  3  0
  2  3  1  0
 20 21  1  0
  3 11  1  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
  1  2  1  0
 24 25  1  0
 12 13  1  0
 25 26  2  0
 26 21  1  0
  6  7  1  0
 24 27  1  0
 12 14  1  0
 27 28  1  0
  1 15  2  0
 28 29  1  0
  2  4  2  0
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
6.44369749923271

><pIC50 value against TTDC00105>
5.36653154442041

$$$$

          11280715012D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    2.5542   -4.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8375   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -6.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1250   -5.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2667   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -5.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4000   -7.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  5  1  0     0  0
 13 19  1  0     0  0
 14 13  1  0     0  0
 15  4  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 16  1  0     0  0
 19 17  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22  4  1  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26 29  1  0     0  0
 27  6  1  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
 30 11  1  0     0  0
 31 12  1  0     0  0
 32 28  1  0     0  0
 18 13  2  0     0  0
  5 26  1  0     0  0
 24 23  2  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00105>
6.20065945054642

$$$$

          11280714452D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    7.3292   -1.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3292   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3292   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5250   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -3.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    9.4667   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1875    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6125    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6125    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3250    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0417    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750   -5.4917    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 10  1  0     0  0
  5  4  3  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 16  2  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20  5  1  0     0  0
 21  6  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 10 25  1  1     0  0
 26 22  1  0     0  0
 27 20  2  0     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
 17 11  1  0     0  0
 24 22  2  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDC00105>
5.43179827593301

$$$$

          11280715132D 1   1.00000     0.00000     0

 32 32  0     1  0            999 V2000
    7.2042   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4875   -2.2500    0.0000 C   0  0  1  0  0  0           0  0  0
    8.6292   -1.8375    0.0000 C   0  0  2  0  0  0           0  0  0
    9.3417   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9167   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0625   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0417   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542   -0.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0667   -3.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.8667   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
  6 13  1  1     0  0
 14  7  2  0     0  0
  5 15  1  6     0  0
  8 16  1  1     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
 22 16  1  0     0  0
 23 15  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 30  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00105>
6.89619627904404

$$$$

  SciTegic04021211102D

 28 30  0  0  0  0            999 V2000
   10.5007    0.5597    0.0000 O   0  0
   11.3008    0.3440    0.0000 S   0  0
   11.0854    1.1454    0.0000 O   0  0
   10.5919   -0.8954    0.0000 C   0  0  2  0  0  0
   10.5919   -1.7204    0.0000 C   0  0
   11.3045   -2.1309    0.0000 N   0  0
   12.0128   -1.7204    0.0000 C   0  0
   12.0128   -0.8954    0.0000 C   0  0
   11.3045   -0.4809    0.0000 N   0  0
    9.8775   -2.1360    0.0000 O   0  0
   12.7273   -2.1360    0.0000 O   0  0
   11.3045   -2.9558    0.0000 O   0  0
    9.8757   -0.4871    0.0000 C   0  0
    9.8733    0.3379    0.0000 C   0  0
    9.1620   -0.8996    0.0000 C   0  0
   12.0099    0.7618    0.0000 C   0  0
   12.7253    0.3478    0.0000 C   0  0
   13.4380    0.7649    0.0000 C   0  0
   13.4347    1.5908    0.0000 C   0  0
   12.7129    1.9978    0.0000 C   0  0
   12.0032    1.5825    0.0000 C   0  0
   14.1474    2.0053    0.0000 O   0  0
   14.8647    1.5990    0.0000 C   0  0
   14.8680    0.7742    0.0000 C   0  0
   15.5845    0.3638    0.0000 C   0  0
   16.2981    0.7825    0.0000 C   0  0
   16.2907    1.6117    0.0000 C   0  0
   15.5736    2.0142    0.0000 C   0  0
  5  6  1  0
 13 15  1  0
  9  2  1  0
  6  7  1  0
  2 16  1  0
  7  8  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
  5 10  2  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
 21 16  1  0
  7 11  2  0
 19 22  1  0
 22 23  1  0
  6 12  1  0
 23 24  2  0
  2  1  2  0
 24 25  1  0
  4 13  1  1
 25 26  2  0
  4  9  1  0
 26 27  1  0
 13 14  1  0
 27 28  2  0
 28 23  1  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00105>
6.65757731917779

$$$$

          11280715152D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -7.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
  3 12  1  1     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 18  1  0     0  0
 22 15  1  0     0  0
 23  5  1  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
 26 12  1  0     0  0
 27 26  1  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 29  1  0     0  0
 20 18  2  0     0  0
 32 31  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00105>
7.52287874528034

$$$$

          11280715192D 1   1.00000     0.00000     0

 47 50  0     1  0            999 V2000
    1.7042   -2.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2667   -2.8917    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
    1.4625   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1125   -0.0292    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
   10.9750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7 11  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10 29  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 17 10  2  0     0  0
  8 18  1  1     0  0
 19  7  2  0     0  0
 11 20  1  6     0  0
 21 22  1  0     0  0
 22 18  1  0     0  0
 23 21  1  0     0  0
 24  1  1  0     0  0
 25 10  1  0     0  0
 26 12  1  0     0  0
 27  4  2  0     0  0
 28  5  2  0     0  0
 29 38  1  0     0  0
 30 23  1  0     0  0
 31 20  1  0     0  0
 32 21  2  0     0  0
 33 23  2  0     0  0
 34 26  1  0     0  0
 35 26  2  0     0  0
 36 30  1  0     0  0
 37 24  1  0     0  0
 38 37  1  0     0  0
 39 31  1  0     0  0
 40 31  1  0     0  0
 41 28  1  0     0  0
 42 27  1  0     0  0
 43 32  1  0     0  0
 44 43  2  0     0  0
 45 34  2  0     0  0
 46 35  1  0     0  0
 47 46  2  0     0  0
  5  4  1  0     0  0
 41 42  2  0     0  0
 33 44  1  0     0  0
 45 47  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.35654732351381

><pIC50 value against TTDC00105>
6.35654732351381

$$$$

          11280715132D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    3.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0500   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15 25  1  0     0  0
 16 19  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22  9  1  0     0  0
 23 24  1  0     0  0
  6 24  1  1     0  0
 25 23  1  0     0  0
 26 12  1  0     0  0
 27 33  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 16  1  0     0  0
 31 22  1  0     0  0
 32 22  1  0     0  0
 33 34  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 18 16  2  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.698970004336

><pIC50 value against TTDC00105>
8.23136189875239

$$$$

          11280714552D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 N   0  3  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -0.6542    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.7875   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    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 18  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 13  1  0     0  0
 13 20  1  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 21  1  0     0  0
 18 22  2  0     0  0
  4 19  1  1     0  0
 20 16  2  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24  5  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 23 13  2  0     0  0
 17  7  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.21467016498923

><pIC50 value against TTDC00105>
7.82390874094432

$$$$

          11280715082D 1   1.00000     0.00000     0

 41 42  0     1  0            999 V2000
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  9  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11 21  1  0     0  0
 12 22  1  0     0  0
  3 13  1  6     0  0
 14  4  2  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18  4  1  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 23 28  2  0     0  0
 24  7  1  0     0  0
 25 35  1  0     0  0
 26 23  1  0     0  0
 27 30  2  0     0  0
 28 31  1  0     0  0
 29 19  1  0     0  0
 30 25  1  0     0  0
 31 25  2  0     0  0
 32 13  1  0     0  0
 33 34  1  0     0  0
  8 34  1  1     0  0
 35 33  1  0     0  0
 36 24  1  0     0  0
 37 32  1  0     0  0
 38 32  1  0     0  0
 39 38  1  0     0  0
 40 37  1  0     0  0
 41 39  1  0     0  0
 23 27  1  0     0  0
 41 40  1  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
9.01772876696043

$$$$

          11280715332D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    5.6625   -3.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9500   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4167   -5.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5917   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -5.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4042   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
  3 10  1  6     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 16 18  2  0     0  0
  7 10  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00105>
7.82390874094432

$$$$

          11280714452D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.6000   -2.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6000   -3.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8000   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0167   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 19  1  0     0  0
  6  1  1  0     0  0
  7  5  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  7  1  0     0  0
 21  4  1  0     0  0
 22 23  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
 16 10  1  0     0  0
 24 22  2  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00105>
5.64206515299955

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    1.1917    0.3708    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9042   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3708   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3750    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.0792    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0875    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7875   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2375    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    1.6083    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0542    0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625    2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208    0.3458    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 12  2  0     0  0
  5 17  1  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  5  2  0     0  0
 15 18  2  0     0  0
 16  3  1  0     0  0
 17 22  1  0     0  0
 18 28  1  0     0  0
 19 13  2  0     0  0
 20  7  2  0     0  0
 21  7  1  0     0  0
 22 23  1  0     0  0
 23 30  1  0     0  0
 24 16  1  0     0  0
 25  8  1  0     0  0
 26 15  1  0     0  0
 27 31  1  0     0  0
 28 32  1  0     0  0
 29 20  1  0     0  0
 30 21  2  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
 33  6  2  0     0  0
 34  9  2  0     0  0
 35 12  1  0     0  0
 36 37  2  0     0  0
 37 34  1  0     0  0
 23 29  2  0     0  0
 27 18  1  0     0  0
  6  4  1  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.09691001300806

><pIC50 value against TTDC00105>
6.25963731050576

$$$$

          11280715292D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    4.5875   -2.9000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5875   -3.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -4.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1000   -3.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0750   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  4  6  1  6     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 20  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 15  1  0     0  0
 21 23  2  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 22 21  1  0     0  0
 14  3  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.10790539730952

><pIC50 value against TTDC00105>
8.16115090926274

$$$$

          11280714432D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
    4.6750   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6750   -1.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9250   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7500   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -4.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4125   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -3.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4750   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4625   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0500   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  5  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  6  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 15  1  0     0  0
  9 23  1  6     0  0
 24 19  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
  6  5  1  0     0  0
 18 25  1  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.2839966563652

><pIC50 value against TTDC00105>
8.46852108295774

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
   -1.9708   -0.7625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    0.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2583   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458    0.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6000    0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9708    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3375   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1667   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292    0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6833    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167    1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2708   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667    2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  1     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 11 16  1  1     0  0
 17  6  2  0     0  0
 10 18  1  1     0  0
 19 12  2  0     0  0
 20 13  2  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25 21  1  0     0  0
 26 18  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 22  1  0     0  0
 31 26  1  0     0  0
 32 26  1  0     0  0
 33 24  2  0     0  0
 34 23  2  0     0  0
  7  8  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00105>
8.04095860767891

$$$$

          11280715312D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
    3.2167   -1.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2167   -1.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7375   -1.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8750   -3.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.9917    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  1  0     0  0
  3  5  1  6     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  7  8  1  1     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16 17  2  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
  7  5  1  0     0  0
 16 18  1  0     0  0
 26 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00105>
7.31875876262441

$$$$

  CDK    9/16/09,9:57

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.4363  -23.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351  -24.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499  -25.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665  -24.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636  -23.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481  -23.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735  -23.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899  -23.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024  -23.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997  -22.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786  -22.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690  -22.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121  -22.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079  -21.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204  -20.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728  -21.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7175  -20.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369  -20.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3509  -22.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706  -19.9499    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    1.7202  -25.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1291  -25.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132  -24.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922  -26.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737  -26.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379  -26.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646  -27.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026  -26.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947  -27.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211  -26.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 11 12  2  0  0  0  0 
 16 24  1  0  0  0  0 
 12  7  1  0  0  0  0 
 21 25  1  0  0  0  0 
  5  7  1  0  0  0  0 
 20 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  3  4  2  0  0  0  0 
 28 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 32 33  1  0  0  0  0 
  7  8  2  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
 16 19  1  0  0  0  0 
 32 36  1  6  0  0  0 
 18 17  1  0  0  0  0 
 36 37  1  0  0  0  0 
 17 15  1  0  0  0  0 
 36 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.86966623150499

><pIC50 value against TTDC00105>
7.09151498112135

$$$$

          11280715332D 1   1.00000     0.00000     0

 22 23  0     1  0            999 V2000
    6.1667   -2.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4542   -3.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9292   -4.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7875   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6500   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5792   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2792   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9125   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 18  1  0     0  0
 17 11  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
 16 19  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -3.6341  -10.1609    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5191  -11.1603    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7137  -10.9821    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3907   -9.8316    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9376  -10.4492    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7587  -10.3698    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.9163  -10.5760    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9163  -11.4056    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2018  -11.8181    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4827  -11.4056    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4827  -10.5760    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2018  -10.1589    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9209   -9.7464    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4913   -9.7396    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7729  -10.1452    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0624   -9.7259    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7650  -10.9702    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0605   -8.9018    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.3590   -9.7430    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6414  -10.1457    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0870   -8.5081    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7975   -8.9275    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5159   -8.5219    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5200   -7.6961    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2376   -7.2906    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9491   -7.7100    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2204   -8.9410    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9353   -8.5398    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6381   -8.9584    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6272   -9.7779    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9075  -10.1771    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2077   -9.7563    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2451   -6.4656    0.0000 C   0  0  0  0  0  0           0  0  0
 15 17  2  0     0  0
  4  5  1  0     0  0
 16 18  2  0     0  0
  5  2  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
  7 12  1  0     0  0
 20 21  1  0     0  0
  8  9  1  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
  9 10  1  0     0  0
 20 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  2  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  7  8  1  0     0  0
 27 28  2  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 12 14  1  0     0  0
 13  1  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 30 31  2  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
  3  1  2  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
 34 29  2  0     0  0
  1  4  1  0     0  0
 27 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.79642322502203

><pIC50 value against TTDC00105>
5.67674789982831

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -1.4458    0.8833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4458    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8583    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208    1.2958    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8583    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  2  2  0     0  0
 13  9  1  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16 19  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 22  1  0     0  0
 20 16  1  0     0  0
 21 28  2  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 25  2  0     0  0
 28 26  1  0     0  0
 13  8  1  0     0  0
  7  4  1  0     0  0
 19 23  2  0     0  0
 21 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
6.36653154442041

$$$$

          11280715242D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.9750   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -8.9500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3083   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -9.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8083   -8.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7375   -9.6667    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.2750   -7.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042   -9.1875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0750   -9.1792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.0625   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7125   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292  -10.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -9.4500    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5500   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417  -10.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -8.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125  -10.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -9.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7 10  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10 12  1  6     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
  7 13  1  1     0  0
 14 11  2  0     0  0
  9 15  1  6     0  0
 16  3  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 20  1  0     0  0
 20 26  2  0     0  0
 21 13  2  0     0  0
 22 15  1  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 29  2  0     0  0
 26 30  1  0     0  0
 27 13  1  0     0  0
 28 32  1  0     0  0
 29 22  1  0     0  0
 30 22  2  0     0  0
 31 23  1  0     0  0
 32 24  2  0     0  0
 33 28  1  0     0  0
 14  8  1  0     0  0
  5  2  1  0     0  0
  9 17  1  0     0  0
 20 25  1  0     0  0
 31 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.88605664769316

><pIC50 value against TTDC00105>
7.67778070526608

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.2518119729938

><pIC50 value against TTDC00105>
5.36653154442041

$$$$

          11280715432D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -1.6208    1.3083    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6208    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0458    1.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9000    1.7208    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0458    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3375    2.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7625    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6875    2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2000    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  6  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14 22  2  0     0  0
 15  9  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
 19 25  1  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 28  1  0     0  0
 23 27  2  0     0  0
 24 19  1  0     0  0
 25 29  1  0     0  0
 26 10  1  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 21  2  0     0  0
 30 20  1  0     0  0
 31 26  1  0     0  0
 15  8  1  0     0  0
  7  4  1  0     0  0
 25 30  2  0     0  0
 14 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.32790214206428

><pIC50 value against TTDC00105>
5.88605664769316

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.7750   -3.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0625   -4.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5292   -4.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7042   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -5.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3292   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -5.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1792   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1000   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -5.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9167   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  3  6  1  6     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 10 15  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 16 17  2  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00105>
6.65364702554936

$$$$

          11280715152D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    6.4250   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -5.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6375   -2.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3250   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2750   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0625   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6167   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -0.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9125   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  6  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14 15  1  0     0  0
 15  4  1  0     0  0
 16  5  2  0     0  0
 17 11  2  0     0  0
 18 14  2  0     0  0
 19 11  1  0     0  0
 20 14  1  0     0  0
 21 13  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24 12  1  0     0  0
 25  6  1  0     0  0
 26  8  1  0     0  0
 27 19  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 25  2  0     0  0
 33 32  1  0     0  0
  3  8  1  0     0  0
 26 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.24184537803261

><pIC50 value against TTDC00105>
6.1771783546969

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    6.8042   -7.0875    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8042   -7.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1375   -8.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3542   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -9.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792   -7.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -7.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -8.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5125   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -8.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -9.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -9.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14 16  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 18  1  0     0  0
 23 13  1  0     0  0
 24 23  1  0     0  0
 14 15  2  0     0  0
 24 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDC00105>
8.48148606012211

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
  3 13  1  1     0  0
 14  4  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  5  1  0     0  0
 19 16  1  0     0  0
 20  6  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 13  1  0     0  0
 24 10  1  0     0  0
 25 18  2  0     0  0
 26 25  1  0     0  0
 27 17  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 21  1  0     0  0
 32 24  2  0     0  0
 33 32  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 30  1  0     0  0
 17 26  2  0     0  0
 33 27  2  0     0  0
 34 35  1  0     0  0
 31 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00105>
7.30102999566398

$$$$

          11280715242D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    1.1542   -3.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1917   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2292   -4.3167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0875   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -3.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5792   -3.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2042   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0792   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4000   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -5.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000    2.1833    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9083   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  9  4  1  6     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  8  1  6     0  0
  5 11  1  1     0  0
 12 18  1  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  4  1  0     0  0
 18 10  1  0     0  0
 19 22  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 33  2  0     0  0
 23 32  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 11  1  0     0  0
 27 30  1  0     0  0
 28 29  1  0     0  0
 29 17  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35  6  1  0     0  0
 36  7  1  0     0  0
 37 36  2  0     0  0
 38 35  2  0     0  0
  6  7  2  0     0  0
  9 12  1  0     0  0
 37 38  1  0     0  0
 23 19  2  0     0  0
 31 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.11918640771921

><pIC50 value against TTDC00105>
6.5003129173816

$$$$

          11280715342D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    0.7750  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -10.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -10.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2917  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -11.4542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3000  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8167  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2708   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833  -11.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3458   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 16  2  0     0  0
  4 11  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
 11 23  1  0     0  0
 12 18  1  0     0  0
  6 13  1  6     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16 24  1  0     0  0
 17  1  2  0     0  0
 18 14  1  0     0  0
 19  5  2  0     0  0
 20 12  2  0     0  0
 21 15  1  0     0  0
 22 12  1  0     0  0
 23 24  2  0     0  0
 24 34  1  0     0  0
 25 22  1  0     0  0
 26  8  2  0     0  0
 27  9  2  0     0  0
 28 29  1  0     0  0
 14 29  1  1     0  0
 30 13  1  0     0  0
 31 13  1  0     0  0
 32 13  1  0     0  0
 15 33  1  6     0  0
 34 28  1  0     0  0
 35 21  2  0     0  0
 36 21  1  0     0  0
 37 26  1  0     0  0
 38 27  1  0     0  0
 39 36  2  0     0  0
 40 35  1  0     0  0
 41 39  1  0     0  0
 40 41  2  0     0  0
  3  4  1  0     0  0
  9  8  1  0     0  0
 37 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00105>
8.42021640338319

$$$$

          11280715062D 1   1.00000     0.00000     0

 23 22  0     1  0            999 V2000
    2.9167   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -0.9542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3417   -1.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3417   -2.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9167   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0625   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2000   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7  3  1  0     0  0
  4  8  1  1     0  0
  9  1  2  0     0  0
  3 10  1  1     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15 13  1  0     0  0
  7 16  1  1     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 14  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDC00105>
7.32790214206428

$$$$

          11280715022D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    1.6917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375   -2.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1375   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7750   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3833   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1375   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
 16 19  1  0     0  0
 17 18  1  0     0  0
  6 18  1  1     0  0
 19 17  1  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 21  2  0     0  0
 29 25  2  0     0  0
 30 27  1  0     0  0
 29 28  1  0     0  0
 30 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00105>
6.30102999566398

$$$$

          11280714452D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    3.0042   -6.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0042   -7.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2875   -7.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8542   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -5.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -6.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -9.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5750   -6.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -8.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -9.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -7.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -8.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -3.0125    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 14  1  0     0  0
  5  4  3  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 19  1  0     0  0
  9  8  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 20  1  0     0  0
 13  6  2  0     0  0
 14 23  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18 32  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21  6  1  0     0  0
 22 27  1  0     0  0
 23 17  1  0     0  0
 24 16  2  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 22  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
 24 14  1  0     0  0
 22 28  2  0     0  0
 18 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.55284196865778

><pIC50 value against TTDC00105>
5.18045606445813

$$$$

          11280714442D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.3750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10 20  1  0     0  0
 11 10  1  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
  6 15  1  1     0  0
 16  4  1  0     0  0
 17 27  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 28  2  0     0  0
 21  5  1  0     0  0
 22 25  1  0     0  0
 23 24  1  0     0  0
 24 15  1  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 16  1  0     0  0
 35 33  1  0     0  0
 36 35  1  0     0  0
 37 36  1  0     0  0
 10 17  2  0     0  0
 22 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00105>
7.88605664769316

$$$$

          11280715192D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    6.0792   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3667   -5.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5042   -6.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    8.2250   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0792   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9375   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9375   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -4.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9375   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3667   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  4  9  1  6     0  0
  3 10  1  1     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16 15  2  0     0  0
 17  9  1  0     0  0
  7 18  1  6     0  0
 19 14  1  0     0  0
 20 10  1  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 20  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 31 29  1  0     0  0
 32 27  1  0     0  0
 31 30  2  0     0  0
 32 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.46852108295774

><pIC50 value against TTDC00105>
8.34678748622466

$$$$

          11280714582D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    6.3042   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8750   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0125   -2.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3375   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5792   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4750    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7375   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.6542    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  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 22  1  0     0  0
 10 23  1  0     0  0
 11 27  1  0     0  0
 12  2  2  0     0  0
 13 10  1  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16  9  2  0     0  0
 17 10  2  0     0  0
  4 18  1  6     0  0
  5 19  1  1     0  0
  6 20  1  1     0  0
 21  7  1  0     0  0
 22 20  1  0     0  0
 23 19  1  0     0  0
 24  8  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27 28  1  0     0  0
 28 13  1  0     0  0
 29 21  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 11  9  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.62342304294349

><pIC50 value against TTDC00105>
5.53760200210104

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    7.3792   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3417   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8167   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9375   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -6.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -6.2542    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  3  1  0     0  0
  5  9  1  0     0  0
  6 18  1  0     0  0
  7  2  1  0     0  0
 10  8  1  6     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
  4 15  1  6     0  0
 16  6  1  0     0  0
  9 17  1  1     0  0
 18 27  1  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 23 15  1  0     0  0
 24 10  1  0     0  0
 25 16  2  0     0  0
 26 16  1  0     0  0
 27 33  1  0     0  0
 28 19  2  0     0  0
 29 19  1  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
 33 36  1  0     0  0
 34 23  1  0     0  0
 35 23  1  0     0  0
 36 32  1  0     0  0
 37 26  2  0     0  0
 38 25  1  0     0  0
 39 29  2  0     0  0
 40 30  1  0     0  0
 41 31  2  0     0  0
 42 28  1  0     0  0
 43 37  1  0     0  0
 44 41  1  0     0  0
 45 39  1  0     0  0
 44 40  2  0     0  0
 45 42  2  0     0  0
 43 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00105>
7.69897000433602

$$$$

          11280715342D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    7.2417   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9542   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9250   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3667   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2417   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6500   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9250   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2125   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6875   -4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4875   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -1.1000    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  1  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15 13  1  0     0  0
 16 22  1  0     0  0
 17 18  1  0     0  0
  8 18  1  1     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 30 29  1  0     0  0
 28 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00105>
8.16749108729376

$$$$

          11280715072D 1   1.00000     0.00000     0

 24 23  0     1  0            999 V2000
    1.1917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -1.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6792   -1.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2375   -1.4292    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3625   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -2.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1917   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2750   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000   -0.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    0.4750    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  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  5  8  1  6     0  0
  9  1  2  0     0  0
  4 10  1  1     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
  3 15  1  6     0  0
 16 13  1  0     0  0
 17 15  1  0     0  0
 18 10  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00105>
8.0087739243075

$$$$

          11280715072D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    2.6000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -2.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  6  2  0     0  0
 12  4  1  0     0  0
  5 13  1  1     0  0
 14  6  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 24  2  0     0  0
 32 27  1  0     0  0
 33 26  1  0     0  0
 34 30  1  0     0  0
 35 28  2  0     0  0
 36 32  1  0     0  0
 34 29  2  0     0  0
 36 33  1  0     0  0
 35 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.64975198166584

><pIC50 value against TTDC00105>
7.11350927482752

$$$$

  SciTegic11161111432D

 41 44  0  0  0  0            999 V2000
   -1.8793   -5.6961    0.0000 O   0  0
   -1.0543   -5.7003    0.0000 S   0  0
   -1.4632   -4.9837    0.0000 O   0  0
   -1.0435   -6.5252    0.0000 C   0  0
   -1.7014   -7.0198    0.0000 C   0  0
   -1.4378   -7.8008    0.0000 C   0  0
   -0.6150   -7.7918    0.0000 C   0  0
   -0.3677   -7.0014    0.0000 S   0  0
   -0.1184   -8.4534    0.0000 C   0  0
    0.3720   -9.1136    0.0000 C   0  0
    0.7896   -9.8272    0.0000 C   0  0
    0.3845  -10.5438    0.0000 C   0  0
    0.8004  -11.2537    0.0000 C   0  0
    1.6270  -11.2488    0.0000 C   0  0
    2.0360  -10.5302    0.0000 C   0  0
    1.6146   -9.8184    0.0000 C   0  0
    2.0466  -11.9567    0.0000 C   0  0
   -0.3424   -5.2823    0.0000 N   0  0
    1.6423  -12.6760    0.0000 C   0  0
    2.0630  -13.3856    0.0000 C   0  0
    1.6587  -14.1049    0.0000 C   0  0
   -0.3485   -4.4573    0.0000 C   0  0  1  0  0  0
    0.3629   -4.0395    0.0000 C   0  0
    0.3568   -3.2145    0.0000 O   0  0
    1.0805   -4.4468    0.0000 N   0  0
    1.0866   -5.2717    0.0000 O   0  0
   -1.0661   -4.0500    0.0000 C   0  0
   -1.0722   -3.2250    0.0000 C   0  0
   -0.3624   -2.8100    0.0000 C   0  0
   -0.3681   -1.9857    0.0000 C   0  0
   -1.0863   -1.5777    0.0000 C   0  0
   -1.8000   -1.9999    0.0000 C   0  0
   -1.7908   -2.8229    0.0000 C   0  0
   -1.0935   -0.7526    0.0000 O   0  0
   -0.3826   -0.3339    0.0000 C   0  0
   -0.3898    0.4910    0.0000 C   0  0
    0.3274    0.9082    0.0000 C   0  0
    0.3206    1.7262    0.0000 C   0  0
   -0.3980    2.1358    0.0000 C   0  0
   -1.1113    1.7089    0.0000 C   0  0
   -1.1009    0.8935    0.0000 C   0  0
 25 26  1  0
 11 16  2  0
 22 27  1  6
 14 17  1  0
 10 11  1  0
  7  9  1  0
  2 18  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  4  8  1  0
  2  4  1  0
  9 10  3  0
 17 19  1  0
 27 28  1  0
  2  1  2  0
 28 29  2  0
 19 20  1  0
 29 30  1  0
  3  2  2  0
 30 31  2  0
 20 21  1  0
 31 32  1  0
 11 12  1  0
 32 33  2  0
 33 28  1  0
 18 22  1  0
 31 34  1  0
 12 13  2  0
 34 35  1  0
 22 23  1  0
 35 36  1  0
 13 14  1  0
 36 37  2  0
 23 24  2  0
 37 38  1  0
 14 15  2  0
 38 39  2  0
 23 25  1  0
 39 40  1  0
 15 16  1  0
 40 41  2  0
 41 36  1  0
M  END

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDC00105>
6.74472749489669

$$$$

          11280715172D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    0.9042   -1.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8667   -2.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2917   -2.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2917   -3.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4417   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792    0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  1     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  4  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 13  1  0     0  0
 19 14  2  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 12  1  0     0  0
 23 17  1  0     0  0
 24 25  1  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 27  2  0     0  0
 30 28  1  0     0  0
 31 30  2  0     0  0
 17 18  2  0     0  0
  4  6  1  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDC00105>
7.99567862621736

$$$$

          11280715132D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
   10.7667   -0.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3500   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4917   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0500   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3292   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5 17  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  2  2  0     0  0
 13  1  1  0     0  0
  4 14  1  6     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17 25  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 19  2  0     0  0
 23 22  1  0     0  0
 24 20  1  0     0  0
 25 30  1  0     0  0
 26 14  1  0     0  0
 27 31  1  0     0  0
 28 29  1  0     0  0
 10 29  1  1     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 33  2  0     0  0
 37 32  1  0     0  0
 38 35  1  0     0  0
 39 34  1  0     0  0
 40 38  1  0     0  0
 41 36  1  0     0  0
 23 21  2  0     0  0
 39 40  1  0     0  0
 37 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22914798835786

><pIC50 value against TTDC00105>
8.08884239126002

$$$$

          11280714442D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2375   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6542   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  3  8  1  6     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
  7  6  1  0     0  0
 20 18  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
8.45593195564972

$$$$

          11280715332D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    6.1417   -8.1375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6167   -7.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1042   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5792   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -8.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -8.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -7.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -8.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6667   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -8.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -7.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -6.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  5  2  0     0  0
 12 13  2  0     0  0
 13 11  1  0     0  0
 14 10  2  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  2  1  0     0  0
 18 12  1  0     0  0
 19 20  1  0     0  0
 20 25  1  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 26  2  0     0  0
 14 12  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.22184874961636

><pIC50 value against TTDC00105>
6.22184874961636

$$$$

          11280715052D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
 10  4  2  0     0  0
  5 11  1  1     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 15  2  0     0  0
 21 17  1  0     0  0
 22 17  1  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
 25 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
6.92081875395237

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
6.72124639904717

><pIC50 value against TTDC00105>
5.09691001300806

$$$$

          11280714502D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
   -0.9708   -0.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7208   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4792   -0.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6042   -0.5292    0.0000 P   0  0  3  0  0  0           0  0  0
    6.2000   -1.0000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6375   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4458   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2375   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667    0.0708    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7 11  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10 27  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  6  2  0     0  0
 17 10  2  0     0  0
 18  7  2  0     0  0
  8 19  1  1     0  0
 11 20  1  6     0  0
 21  1  1  0     0  0
 22 10  1  0     0  0
 23 12  1  0     0  0
 24 19  1  0     0  0
 25  5  1  0     0  0
 26  4  1  0     0  0
 27 35  1  0     0  0
 28 24  1  0     0  0
 29 20  1  0     0  0
 30 23  1  0     0  0
 31 23  2  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
 34 21  1  0     0  0
 35 34  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 26  2  0     0  0
 39 25  2  0     0  0
 40 33  2  0     0  0
 41 32  1  0     0  0
 42 31  1  0     0  0
 43 30  2  0     0  0
 44 42  2  0     0  0
 45 40  1  0     0  0
  4  5  2  0     0  0
 39 38  1  0     0  0
 41 45  2  0     0  0
 43 44  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
8.85387196432176

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    4.6917   -8.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0917   -5.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0750   -6.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292   -7.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3292   -7.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4667   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -8.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9000   -9.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -7.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2542   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -6.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -8.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7875   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  5  7  1  6     0  0
  8 12  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  6  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19  4  1  0     0  0
 20  4  1  0     0  0
 21 24  1  0     0  0
 12 22  1  1     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 16  1  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
  8  3  1  0     0  0
 21 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.2839966563652

><pIC50 value against TTDC00105>
8.13667713987954

$$$$

          11280715432D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -1.3583    0.7458    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3583   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.6458    1.1625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7833   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.6458    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.2167   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.7792    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.4917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  2  2  0     0  0
 13  9  1  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16 19  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 24  2  0     0  0
 27 26  1  0     0  0
 13  8  1  0     0  0
  7  4  1  0     0  0
 19 21  2  0     0  0
 27 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00105>
5.34678748622466

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.6064    2.0213    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6064    1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8919    0.7791    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1728    1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1728    2.0213    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8919    2.4384    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.4589    0.7782    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3218    2.4320    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4579    2.4330    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7439    2.0199    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4570    3.2581    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0290    2.4316    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3148    2.0184    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3198    1.1950    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3935    0.7818    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1094    1.1936    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1076    2.0229    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3937    2.4324    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8227    0.7835    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.5355   -0.4548    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2508   -0.0419    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2478    0.7873    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5335    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9669   -0.4490    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6820   -0.8604    0.0000 N   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  3  7  2  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  1  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  2  3  1  0     0  0
  5 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
 10 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 17 20  1  0     0  0
  5  6  1  0     0  0
 11 13  1  0     0  0
 26 27  3  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.21467016498923

><pIC50 value against TTDC00105>
8

$$$$

  SciTegic05161214222D

 26 28  0  0  0  0            999 V2000
    0.8125  -11.5625    0.0000 O   0  0
   -0.0125  -11.5625    0.0000 S   0  0
    0.4000  -12.2770    0.0000 O   0  0
    0.4004   -9.4669    0.0000 C   0  0
   -0.4246   -9.4664    0.0000 S   0  0
   -0.6818  -10.2504    0.0000 C   0  0
   -0.0128  -10.7375    0.0000 N   0  0
    0.6525  -10.2511    0.0000 C   0  0  2  0  0  0
    1.4371  -10.5061    0.0000 C   0  0
    1.6085  -11.3131    0.0000 O   0  0
    2.0502   -9.9541    0.0000 N   0  0
    2.8348  -10.2092    0.0000 O   0  0
   -0.7261  -11.9757    0.0000 C   0  0
   -1.4404  -11.5622    0.0000 C   0  0
   -2.1540  -11.9747    0.0000 C   0  0
   -2.1536  -12.8006    0.0000 C   0  0
   -1.4337  -13.2123    0.0000 C   0  0
   -0.7231  -12.7974    0.0000 C   0  0
   -2.8671  -13.2148    0.0000 O   0  0
   -3.5825  -12.8039    0.0000 C   0  0
   -3.5809  -11.9818    0.0000 C   0  0
   -4.2955  -11.5710    0.0000 C   0  0
   -5.0100  -11.9852    0.0000 C   0  0
   -5.0054  -12.8145    0.0000 C   0  0
   -4.2902  -13.2215    0.0000 C   0  0
   -5.7259  -11.5753    0.0000 F   0  0
  2 13  1  0
  6  7  1  0
 13 14  2  0
  7  8  1  0
 14 15  1  0
  8  4  1  0
 15 16  2  0
  2  1  2  0
 16 17  1  0
  8  9  1  1
 17 18  2  0
 18 13  1  0
  3  2  2  0
 16 19  1  0
  9 10  2  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
  9 11  1  0
 21 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  7  2  1  0
 24 25  2  0
 25 20  1  0
  5  6  1  0
 23 26  1  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00105>
6.15490195998574

$$$$

  SciTegic02131210002D

 35 38  0  0  0  0            999 V2000
   25.1500  -11.1458    0.0000 O   0  0
   25.5667  -11.8625    0.0000 S   0  0
   25.9790  -11.1433    0.0000 O   0  0
   22.0111  -14.7583    0.0000 C   0  0
   22.0099  -15.5857    0.0000 C   0  0
   22.7247  -15.9985    0.0000 C   0  0
   23.4412  -15.5852    0.0000 C   0  0
   23.4383  -14.7547    0.0000 C   0  0
   22.7229  -14.3455    0.0000 C   0  0
   22.7205  -13.5205    0.0000 O   0  0
   23.4337  -13.1059    0.0000 C   0  0
   24.1473  -13.5187    0.0000 C   0  0
   24.8600  -13.1047    0.0000 C   0  0
   24.8580  -12.2788    0.0000 C   0  0
   24.1373  -11.8687    0.0000 C   0  0
   23.4275  -12.2850    0.0000 C   0  0
   26.2869  -12.2727    0.0000 N   0  0
   26.9989  -11.8560    0.0000 C   0  0  2  0  0  0
   26.9343  -11.0382    0.0000 C   0  0
   27.5359  -10.4709    0.0000 C   0  0
   27.6861  -12.3177    0.0000 C   0  0
   28.3518  -10.5840    0.0000 C   0  0
   28.4737  -12.0677    0.0000 N   0  0
   28.7671  -11.2955    0.0000 C   0  0
   27.5692  -13.1344    0.0000 O   0  0
   22.7245  -16.8235    0.0000 Cl  0  0
   29.0406  -12.6670    0.0000 O   0  0
   26.2918  -13.0977    0.0000 C   0  0
   25.5798  -13.5144    0.0000 C   0  0
   25.5847  -14.3394    0.0000 N   0  0
   24.8719  -14.7526    0.0000 C   0  0
   24.8747  -15.5740    0.0000 C   0  0
   25.5898  -15.9861    0.0000 O   0  0
   26.3037  -15.5706    0.0000 C   0  0
   26.3024  -14.7430    0.0000 C   0  0
  2 17  1  0
  9  4  1  0
 18 17  1  6
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
  6 26  1  0
  2  1  2  0
 23 27  1  0
 13 14  2  0
 17 28  1  0
  7  8  1  0
 28 29  1  0
 14 15  1  0
 29 30  1  0
 30 31  1  0
  4  5  2  0
 15 16  2  0
 16 11  1  0
 14  2  1  0
  8  9  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00104>
9.4089353929735

><pIC50 value against TTDC00105>
7.04575749056067

$$$$

          05080814032D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   12.0727    0.5318    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3614    0.9544    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6419    0.5497    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6325   -0.2774    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3486   -0.6981    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0651   -0.2910    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7916    0.9366    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8005    1.7615    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5194    2.1663    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2271    1.7453    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9455    2.1494    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9549    2.9752    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5244    2.9888    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2413    3.3837    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2501    4.2116    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5428    4.6302    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8252    4.2227    0.0000 C   0  0  0  0  0  0           0  0  0
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   15.6553    1.7288    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9142   -0.6831    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.5749   -1.0225    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9850    0.5137    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4539    1.8379    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7596   -1.6810    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3370   -2.3887    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -3.1067    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5676   -3.1153    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9870   -2.3999    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5798   -1.6848    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 11 19  1  0     0  0
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  4 20  1  0     0  0
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 13  9  1  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 24 29  1  0     0  0
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 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 24 30  1  0     0  0
  1  7  1  0     0  0
 29 31  2  0     0  0
 14 15  2  0     0  0
 25 32  2  0     0  0
  3  4  2  0     0  0
 27 33  2  0     0  0
 15 16  1  0     0  0
 30 34  1  0     0  0
  7  8  1  0     0  0
 34 35  2  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
 18 13  2  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.43179827593301

><pIC50 value against TTDC00105>
5.43297363384094

$$$$

          11280715252D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.2083   -1.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9583   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1250   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7958   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -2.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5875   -2.0167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2542   -2.0042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5333   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.2792    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3708   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.6625    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.2208   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1375    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8  9  1  6     0  0
  9  1  1  0     0  0
  6 10  1  1     0  0
 11  5  2  0     0  0
  7 12  1  6     0  0
 13  3  2  0     0  0
 14 15  1  0     0  0
 15  8  1  0     0  0
 16 20  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 28  2  0     0  0
 21 27  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 10  1  0     0  0
 25 29  1  0     0  0
 26  5  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 25  1  0     0  0
 32 11  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 11  4  1  0     0  0
  7 14  1  0     0  0
 34 32  2  0     0  0
 21 16  2  0     0  0
 30 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00105>
8.48148606012211

$$$$

          05140812122D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -4.8520  -22.1186    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1357  -21.7189    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4195  -22.1186    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1357  -20.9240    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7032  -21.7189    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.5682  -21.7189    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9940  -21.3146    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2847  -22.4093    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1205  -21.0324    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2895  -21.7288    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5825  -21.3278    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5739  -20.5113    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2784  -20.0971    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9916  -20.4996    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1437  -20.1036    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8564  -20.5254    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5759  -20.1193    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5839  -19.2914    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8665  -18.8713    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1499  -19.2800    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2988  -18.8840    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0121  -19.3048    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7310  -18.8977    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7380  -18.0698    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0200  -17.6507    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3039  -18.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8711  -18.0443    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4437  -19.3172    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4369  -20.1442    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  5  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  5  9  2  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
  3  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
  1  6  1  0     0  0
 21 22  2  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
  5  7  1  0     0  0
 23 24  2  0     0  0
  7 14  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
 11 12  1  0     0  0
 19 27  1  0     0  0
 12 13  2  0     0  0
 23 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.91793306571489

><pIC50 value against TTDC00105>
7.50863830616573

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
7.30102999566398

$$$$

          11280715032D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
   -0.6583   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -1.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3792   -1.3917    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6958   -1.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2250   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9000   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167   -1.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7750   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    0.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5250   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13 24  1  0     0  0
 14  6  1  0     0  0
 15 19  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 16  2  0     0  0
  5 22  1  6     0  0
 23  9  1  0     0  0
 24 29  1  0     0  0
 25 14  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 30  1  0     0  0
 30 28  1  0     0  0
 18 15  1  0     0  0
 15 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.85387196432176

><pIC50 value against TTDC00105>
7.1249387366083

$$$$

          11280715012D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    3.8292   -1.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1125   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -1.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6792   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -2.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6750   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -4.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1000   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4  3  1  0     0  0
  5 23  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  5  1  0     0  0
 12 18  2  0     0  0
 13 12  1  0     0  0
 14  4  2  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25  4  1  0     0  0
 26 28  2  0     0  0
 27 21  2  0     0  0
 28 22  1  0     0  0
 29 31  1  0     0  0
 30 26  1  0     0  0
 31 11  1  0     0  0
 32 10  1  0     0  0
 33 30  1  0     0  0
 17 12  1  0     0  0
 24  5  1  0     0  0
 26 27  1  0     0  0
 32 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00105>
5.6345120151091

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    8.4667   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -6.3500    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6042   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -6.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5542   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -6.7625    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3667   -7.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2250   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.7625    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7750   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -7.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8917   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -6.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792   -7.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375   -6.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7542   -8.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -8.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12  9  2  0     0  0
  7 13  1  6     0  0
  2 14  1  1     0  0
 15  3  2  0     0  0
 16  4  2  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 11 19  1  6     0  0
 20 18  1  0     0  0
 21  9  1  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 12  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 21  2  0     0  0
 30 29  1  0     0  0
 12  8  1  0     0  0
 30 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.42021640338319

><pIC50 value against TTDC00105>
8.92081875395237

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   13.7792   -4.7875    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9792   -4.5667    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4000   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9917   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6167   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7125   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4125   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1292   -2.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3792   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -4.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3792   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5000   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3417   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4917   -1.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6292   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2417   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0500   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  7  2  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8 15  1  0     0  0
  9 10  3  0     0  0
 10 24  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13 21  1  0     0  0
 14 13  1  0     0  0
 15 11  1  0     0  0
 16  6  2  0     0  0
 17  8  1  0     0  0
 18  6  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 30  2  0     0  0
 22 29  1  0     0  0
 23 17  1  0     0  0
 24 27  1  0     0  0
 25 23  1  0     0  0
 26  5  1  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 18  1  0     0  0
 32  7  1  0     0  0
 33 34  1  0     0  0
 34 32  2  0     0  0
  3  5  1  0     0  0
 26 33  2  0     0  0
 22 13  2  0     0  0
 28 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
8.95860731484177

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2667   -2.8917    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
    7.4250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   11.7042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4375    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
   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  5  2  0     0  0
 11  2  2  0     0  0
  3 12  1  1     0  0
  6 13  1  6     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17  5  1  0     0  0
 18 16  1  0     0  0
 19 13  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 23  2  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 22  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 29 30  2  0     0  0
 27 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.24412514432751

><pIC50 value against TTDC00105>
5.82390874094432

$$$$

          11280715292D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.9125   -5.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9042   -6.3917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5250   -8.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1750   -6.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9792   -7.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5500   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -9.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -9.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -6.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  4  6  1  6     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 20  1  0     0  0
 15  2  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 17  2  0     0  0
 23 16  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 21 23  2  0     0  0
 14  3  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDC00105>
8.56863623584101

$$$$

          11280715332D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    5.8167   -3.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1042   -3.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5792   -4.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7542   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9292   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5625   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 16 18  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
8.69897000433602

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    2.7292   -1.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7292   -2.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8542   -3.3875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2417   -2.5500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3042   -3.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6750   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6500   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125    1.1083    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
  4  6  1  6     0  0
  7  8  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 21  2  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 15  1  0     0  0
 24 20  1  0     0  0
 25 24  1  0     0  0
 22 20  1  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00105>
7.73282827159699

$$$$

  Mrv0541 04051115152D          

 32 33  0  0  0  0            999 V2000
   -4.6186    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -0.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7607    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    1.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    1.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -0.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    0.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.4925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3827   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -0.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8117   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -0.0800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -0.1569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    1.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    1.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    1.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00105>
9.2518119729938

$$$$

          11280714562D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    2.8542   -4.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6792   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9042   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6042   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9125   -4.3125    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.1292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 19  1  0     0  0
  9 16  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  8  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 29  1  0     0  0
 20  4  1  0     0  0
 21  8  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
  3 28  1  1     0  0
 29 32  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 31  2  0     0  0
 35 34  1  0     0  0
  9 15  1  0     0  0
 22 24  1  0     0  0
 33 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00105>
7.67778070526608

$$$$

          11280715342D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    6.8167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5417   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -5.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9417   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7000   -3.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2625   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.1000    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  1  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12 19  1  0     0  0
 13  6  2  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18 26  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
  8 22  1  1     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
 26 21  1  0     0  0
 27 18  2  0     0  0
 28 18  1  0     0  0
 29 28  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
 20 12  2  0     0  0
 30 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.19382002601611

><pIC50 value against TTDC00105>
6.56066730616974

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
6.46344155742847

><pIC50 value against TTDC00105>
5.30102999566398

$$$$

          11280715312D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    3.7292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7292   -1.8417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -2.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3375   -4.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2292   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8792   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -4.5042    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  1  0     0  0
  5  4  1  0     0  0
  3  6  1  6     0  0
  7  9  1  0     0  0
  8  3  1  0     0  0
  5  9  1  1     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
 14  8  2  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25  9  1  0     0  0
 15 26  1  6     0  0
 27 21  1  0     0  0
 28 20  1  0     0  0
 29 27  2  0     0  0
 30 27  1  0     0  0
 31 28  1  0     0  0
 32 25  1  0     0  0
 33 32  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 34  1  0     0  0
  5  6  1  0     0  0
 20 23  2  0     0  0
 36 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.18045606445813

><pIC50 value against TTDC00105>
6.52287874528034

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 31  0     1  0            999 V2000
    6.3292   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -6.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9000   -6.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0417   -6.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1875   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -6.4250    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4750   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -7.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4667   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1875   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -6.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3250   -4.7667    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0125   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -8.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9000   -8.4875    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  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  2  9  1  1     0  0
  6 10  1  6     0  0
 11  5  2  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15 20  1  0     0  0
 16 19  1  0     0  0
 17 15  2  0     0  0
 18 16  2  0     0  0
  3 19  1  0     0  0
  3 20  1  0     0  0
 21 10  1  0     0  0
 22 13  1  0     0  0
 23  9  1  0     0  0
 24 14  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00105>
5.58502665202918

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
6.63827216398241

><pIC50 value against TTDC00105>
6.13667713987954

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
7.6675615400844

$$$$

          11280715492D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -1.1375   -1.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8667   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -2.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5500   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -3.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8292   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -1.4792    0.0000 I   0  0  0  0  0  0           0  0  0
    3.3917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 10  2  0     0  0
 17  8  2  0     0  0
 18  7  1  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 18  2  0     0  0
  9 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 36  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 11  1  0     0  0
 33 10  1  0     0  0
 34 16  1  0     0  0
 35 29  1  0     0  0
 36 30  2  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 16 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.86327943284359

><pIC50 value against TTDC00105>
5.97469413473523

$$$$

          11280715022D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
  6 16  1  1     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 25  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 18  2  0     0  0
 28 19  1  0     0  0
 29 28  2  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00105>
6.34678748622466

$$$$

  CDK    9/16/09,10:8

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0423  -20.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509  -21.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650  -22.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4749  -21.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4664  -20.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7521  -20.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7694  -22.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0601  -23.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4872  -23.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4872  -24.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4894  -25.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606  -24.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3139  -24.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7477  -19.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299  -19.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255  -18.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755  -19.6675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5858  -18.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652  -20.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921  -20.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4108  -18.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211  -18.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4056  -17.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756  -17.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691  -18.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8103  -16.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6339  -16.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0415  -16.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6268  -15.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8000  -15.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3961  -16.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0335  -14.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8560  -14.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4582  -19.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164  -19.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 17 20  2  0  0  0  0 
 18 21  2  0  0  0  0 
  1  2  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
  3  4  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
  7  8  2  0  0  0  0 
 28 29  2  0  0  0  0 
  7  9  1  0  0  0  0 
 29 30  1  0  0  0  0 
  9 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 23 26  1  0  0  0  0 
 10 11  1  0  0  0  0 
 29 32  1  0  0  0  0 
 10 12  1  0  0  0  0 
 32 33  1  0  0  0  0 
 10 13  1  0  0  0  0 
 14  6  1  6  0  0  0 
 14 34  1  0  0  0  0 
 34 17  1  0  0  0  0 
 15 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
7.47237009912866

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    6.8292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2750   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8292   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9875   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0750   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1000    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 24  1  0     0  0
 18 19  1  0     0  0
  8 19  1  1     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
  9 23  1  6     0  0
 24 18  1  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 30 34  2  0     0  0
 32 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.20760831050175

><pIC50 value against TTDC00105>
7.39794000867204

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    1.6417   -4.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -5.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -6.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 22 19  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 15 13  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.44369749923271

><pIC50 value against TTDC00105>
6.22914798835786

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.9667   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10 20  1  0     0  0
 11 10  1  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
  6 15  1  1     0  0
 16  4  1  0     0  0
 17 25  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 26  2  0     0  0
 21  5  1  0     0  0
 22 24  1  0     0  0
 23 27  1  0     0  0
 24 15  1  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 19  2  0     0  0
 28 18  1  0     0  0
 29 23  1  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 16  1  0     0  0
 35 29  1  0     0  0
 36 33  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
 10 17  2  0     0  0
 23 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00105>
7.88605664769316

$$$$

          11280714522D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    3.3292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1500   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    1.1750    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125    1.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167    0.7625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3375    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9250    1.1833    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3375    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3500    1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    2.4083    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  8  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  9  1  0     0  0
  9 11  1  6     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
  5 14  1  1     0  0
 15 17  1  0     0  0
 16  4  2  0     0  0
 17 13  1  0     0  0
 18 10  2  0     0  0
 19 15  2  0     0  0
 20  2  1  0     0  0
 21 17  1  0     0  0
 22  7  1  0     0  0
 23  6  1  0     0  0
 24 12  1  0     0  0
 25 14  1  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
 28 25  1  0     0  0
 29 23  2  0     0  0
 30 29  1  0     0  0
 31 24  1  0     0  0
 32 33  1  0     0  0
 33 26  1  0     0  0
  2  7  1  0     0  0
 22 30  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
7.82390874094432

$$$$

          11280715252D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -1.1958  -10.0792    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4125   -9.8250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4208   -9.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042  -10.5417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0417  -10.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3792  -10.0625    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7000  -11.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125  -10.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9125  -10.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542  -10.3250    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2417   -8.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -9.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -8.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125  -11.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792  -11.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -8.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -6.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3583   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375   -8.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8  6  1  6     0  0
  9  7  1  0     0  0
  7 10  1  1     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
  9 13  1  6     0  0
 14  3  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 21  2  0     0  0
 18 17  1  0     0  0
 19 10  2  0     0  0
 20 13  1  0     0  0
 21 29  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 28  2  0     0  0
 25  4  1  0     0  0
 26 10  1  0     0  0
 27 31  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 22  1  0     0  0
 31 23  2  0     0  0
 32  5  1  0     0  0
 33 27  1  0     0  0
 34 35  1  0     0  0
 35 32  2  0     0  0
  3  4  1  0     0  0
 25 34  2  0     0  0
  9 16  1  0     0  0
 17 24  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00105>
6.32422165832592

$$$$

          11280715082D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    4.0042   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -6.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1542   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -6.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 25  1  0     0  0
 15 17  2  0     0  0
 16 18  2  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 12  1  0     0  0
 21  9  1  0     0  0
 22 26  1  0     0  0
 23 24  1  0     0  0
  6 24  1  1     0  0
 25 23  1  0     0  0
 26 20  1  0     0  0
 27 15  1  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
 37 32  1  0     0  0
 15 16  1  0     0  0
 36 35  1  0     0  0
 37 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
6.32605800136591

$$$$

  SciTegic11161115462D

 38 41  0  0  0  0            999 V2000
    7.7655  -25.7586    0.0000 C   0  0
    7.0493  -26.1701    0.0000 C   0  0
    7.0475  -26.9915    0.0000 C   0  0
    7.7602  -27.4077    0.0000 N   0  0
    8.4764  -26.9962    0.0000 C   0  0
    8.4799  -26.1686    0.0000 C   0  0
    8.4798  -25.3460    0.0000 S   0  0
    8.8922  -24.6314    0.0000 O   0  0
    8.0672  -24.6316    0.0000 O   0  0
    9.1944  -25.7583    0.0000 C   0  0
    9.1932  -26.5857    0.0000 C   0  0
    9.9081  -26.9985    0.0000 C   0  0
   10.6245  -26.5852    0.0000 C   0  0
   10.6216  -25.7547    0.0000 C   0  0
    9.9063  -25.3455    0.0000 C   0  0
   11.3396  -26.9966    0.0000 O   0  0
    7.0509  -25.3463    0.0000 C   0  0
    7.0507  -24.5213    0.0000 O   0  0
    6.3365  -25.7590    0.0000 N   0  0
    5.6219  -25.3466    0.0000 O   0  0
   12.0534  -26.5829    0.0000 C   0  0
   12.7652  -26.9948    0.0000 C   0  0
   12.7575  -25.3447    0.0000 C   0  0
   12.0472  -25.7600    0.0000 C   0  0
   13.4747  -25.7540    0.0000 C   0  0
   13.4814  -26.5779    0.0000 C   0  0
   14.1865  -25.3369    0.0000 O   0  0
    7.7573  -28.2327    0.0000 C   0  0
   14.9036  -25.7447    0.0000 C   0  0
   15.6154  -25.3275    0.0000 F   0  0
   14.9090  -26.5696    0.0000 F   0  0
   15.6125  -26.1542    0.0000 F   0  0
    7.0414  -28.6426    0.0000 C   0  0
    6.3295  -28.2254    0.0000 N   0  0
    5.6141  -28.6347    0.0000 C   0  0
    5.6107  -29.4605    0.0000 C   0  0
    6.3287  -29.8754    0.0000 C   0  0
    7.0412  -29.4638    0.0000 C   0  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 33 34  2  0
  1  2  1  0
 34 35  1  0
  1 17  1  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 17 18  2  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
6.93930215964639

$$$$

          11280715092D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    4.7417   -1.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1667   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -1.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6292   -3.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6167   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 19  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27 29  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31 33  1  0     0  0
 32 25  1  0     0  0
 33 32  1  0     0  0
 34 30  1  0     0  0
 35 31  1  0     0  0
 22 14  1  0     0  0
 12  4  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
7.86012091359876

$$$$

          11280715312D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    0.0167   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0167   -1.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6667   -3.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4875   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0250   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  7  3  1  1     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
  5 10  1  6     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  6  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 23  1  0     0  0
 23  8  1  0     0  0
 24 22  2  0     0  0
 25 27  2  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
  7 10  1  0     0  0
 25 26  1  0     0  0
  8 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00105>
7.95860731484177

$$$$

          11280715012D 1   1.00000     0.00000     0

 30 29  0     1  0            999 V2000
    1.9500   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -4.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9125   -3.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  3  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
  7 17  1  1     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 27  1  0     0  0
 22 29  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 22  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 28  1  0     0  0
 30 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00105>
5.69897000433602

$$$$

          11280714522D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    4.4417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -3.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1625   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8750   -3.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4417   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5875   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3042   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -2.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -4.7042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  2  9  1  1     0  0
  4 10  1  6     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16 15  2  0     0  0
 17 10  1  0     0  0
  7 18  1  6     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21 14  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 20  1  0     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 26  2  0     0  0
  7 29  1  1     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

          11280715012D 1   1.00000     0.00000     0

 33 33  0     1  0            999 V2000
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
  6 16  1  1     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 26  1  0     0  0
 23 29  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 21  1  0     0  0
 31 18  2  0     0  0
 32 19  1  0     0  0
 33 32  2  0     0  0
 33 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.39794000867204

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00105>
6.63827216398241

$$$$

          11280715142D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.5417   -1.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9625   -0.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7125   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7917   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1125   -3.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875    0.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    2.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167    3.6958    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  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 24  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 13  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
  5  7  1  0     0  0
 18 17  2  0     0  0
 25 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>


><pIC50 value against TTDC00105>


$$$$

          11280715092D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    6.0625   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -4.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9375   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4625   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -5.0000    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3250   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 21  1  0     0  0
 13  5  1  0     0  0
 14 22  1  0     0  0
 15 14  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26  6  1  0     0  0
 27 28  2  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31 13  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 31  1  0     0  0
 23 14  2  0     0  0
 11  4  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDC00105>
6.13135556160517

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    6.8167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5292   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2542   -4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -5.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9667   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1042   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -5.6542    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  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 11  1  0     0  0
  4  8  1  6     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11  9  1  0     0  0
 12  3  2  0     0  0
 13  6  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17 27  1  0     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20 21  1  0     0  0
  9 21  1  1     0  0
 22  8  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 13  2  0     0  0
 26 13  1  0     0  0
 27 20  1  0     0  0
 28 17  1  0     0  0
 29 17  2  0     0  0
 30 26  2  0     0  0
 31 25  1  0     0  0
 32 29  1  0     0  0
 33 28  2  0     0  0
 34 32  2  0     0  0
 35 30  1  0     0  0
 31 35  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.46852108295774

><pIC50 value against TTDC00105>
7.13667713987954

$$$$

          11280715192D 1   1.00000     0.00000     0

 28 28  0     1  0            999 V2000
    6.7917   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5125   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2250   -6.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9417   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -5.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917   -4.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6542   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  2  9  1  1     0  0
  6 10  1  6     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14 17  1  0     0  0
 15 14  2  0     0  0
 16 10  1  0     0  0
  5 17  1  6     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20  7  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 28 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00105>
7.08618614761628

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3125   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 21  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14 18  1  0     0  0
 15 25  2  0     0  0
 16 11  1  0     0  0
 17 15  1  0     0  0
 18 10  1  0     0  0
 19 16  1  0     0  0
 20  2  2  0     0  0
 21 27  1  0     0  0
 22  6  2  0     0  0
 10 23  1  1     0  0
 24 14  2  0     0  0
 25 29  1  0     0  0
 26 14  1  0     0  0
 27 28  1  0     0  0
 28 12  1  0     0  0
 29 27  2  0     0  0
 30 26  1  0     0  0
 31  8  1  0     0  0
 32 23  1  0     0  0
 33 13  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 36  1  0     0  0
  3 13  1  0     0  0
 33 37  2  0     0  0
 11 15  1  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.16115090926274

><pIC50 value against TTDC00105>
6.38721614328026

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -8.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
  3 15  1  1     0  0
 16 12  1  0     0  0
 17  4  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20  5  1  0     0  0
 21  8  1  0     0  0
 22 29  1  0     0  0
 23 19  1  0     0  0
 24  6  1  0     0  0
 25 30  1  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28 15  1  0     0  0
 29 20  2  0     0  0
 30 21  2  0     0  0
 31 16  1  0     0  0
 32 16  1  0     0  0
 33 28  1  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36 26  1  0     0  0
 37 34  1  0     0  0
 38 33  1  0     0  0
 39 35  1  0     0  0
  9 22  2  0     0  0
 25 12  2  0     0  0
 38 37  1  0     0  0
 36 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
8.15490195998574

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2500   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15 21  2  0     0  0
 16  7  2  0     0  0
 10 17  1  1     0  0
 18 12  2  0     0  0
 19  7  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25  8  1  0     0  0
 26 17  1  0     0  0
 27 15  1  0     0  0
 28 11  1  0     0  0
 29 21  1  0     0  0
 30 26  1  0     0  0
 31 26  1  0     0  0
 32 25  2  0     0  0
 33 35  1  0     0  0
 34 32  1  0     0  0
 35 29  2  0     0  0
  3 11  1  0     0  0
 28 34  2  0     0  0
 27 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.13667713987954

><pIC50 value against TTDC00105>
7.3767507096021

$$$$

          11280714522D 1   1.00000     0.00000     0

 26 25  0     1  0            999 V2000
    5.4042   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917   -2.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9792   -3.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8292   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2667   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4042   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2667   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6667   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  5  8  1  6     0  0
  9  1  2  0     0  0
  3 10  1  1     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 16 15  2  0     0  0
  4 17  1  6     0  0
 18 13  1  0     0  0
  4 19  1  1     0  0
 20 10  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23  8  1  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00105>
6.31875876262441

$$$$

          11280715202D 1   1.00000     0.00000     0

 44 46  0     1  0            999 V2000
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2667   -2.8917    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
    0.9875   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2750   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042    0.7958    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
   -1.1583   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 16  1  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12  2  2  0     0  0
  3 13  1  1     0  0
  6 14  1  6     0  0
 15  9  2  0     0  0
 16 25  1  0     0  0
 17  9  1  0     0  0
 18  5  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 17  1  0     0  0
 22  5  1  0     0  0
 23 20  1  0     0  0
 24 14  1  0     0  0
 25 33  1  0     0  0
 26 19  2  0     0  0
 27 19  1  0     0  0
 28 21  2  0     0  0
 29 21  1  0     0  0
 30 23  2  0     0  0
 31 23  1  0     0  0
 32 22  1  0     0  0
 33 32  1  0     0  0
 34 24  1  0     0  0
 35 24  1  0     0  0
 36 27  2  0     0  0
 37 30  1  0     0  0
 38 31  2  0     0  0
 39 28  1  0     0  0
 40 29  2  0     0  0
 41 26  1  0     0  0
 42 40  1  0     0  0
 43 38  1  0     0  0
 44 36  1  0     0  0
 37 43  2  0     0  0
 41 44  2  0     0  0
 39 42  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.88605664769316

><pIC50 value against TTDC00105>
7.52287874528034

$$$$

          11280715042D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
   -0.9250   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4458    0.0083    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1167   -0.2792    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9708   -0.3000    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4833   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4500    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0000   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -0.2750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9583   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    1.1250    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4833   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13 25  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 19  2  0     0  0
 17 10  1  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
  5 23  1  6     0  0
 24  9  1  0     0  0
 25 30  1  0     0  0
 26 15  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 29  1  0     0  0
 18 16  1  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.65757731917779

><pIC50 value against TTDC00105>
8.4089353929735

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6917   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6 10  1  6     0  0
  7 13  2  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11 25  1  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14  9  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
 19  2  2  0     0  0
 20  8  2  0     0  0
 12 21  1  1     0  0
 22 15  2  0     0  0
 23  8  1  0     0  0
 24 15  1  0     0  0
 25 27  1  0     0  0
 26 24  1  0     0  0
 27 30  1  0     0  0
 28  9  1  0     0  0
 29 21  1  0     0  0
 30 23  1  0     0  0
 31 14  1  0     0  0
 32 29  1  0     0  0
 33 29  1  0     0  0
 34 28  2  0     0  0
 35 34  1  0     0  0
  3 14  1  0     0  0
 31 35  2  0     0  0
 17  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

          11280715322D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    3.7292   -1.8417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2500   -2.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -3.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -3.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1500   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -4.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2542   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  9  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
 10  9  1  1     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  4  2  0     0  0
 14  6  2  0     0  0
 17 15  1  6     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18  8  1  0     0  0
 19  8  2  0     0  0
 20 15  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 16  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 17  1  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
 21 22  1  0     0  0
 10  7  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00105>
8.15490195998574

$$$$

  SciTegic02131210002D

 34 37  0  0  0  0            999 V2000
   -3.3833   -4.5917    0.0000 O   0  0
   -2.9667   -5.3083    0.0000 S   0  0
   -2.5543   -4.5892    0.0000 O   0  0
   -6.5277   -8.2041    0.0000 C   0  0
   -6.5266   -9.0315    0.0000 C   0  0
   -5.8086   -9.4444    0.0000 C   0  0
   -5.0922   -9.0310    0.0000 C   0  0
   -5.0950   -8.2005    0.0000 C   0  0
   -5.8104   -7.7914    0.0000 C   0  0
   -5.8129   -6.9664    0.0000 O   0  0
   -5.0996   -6.5517    0.0000 C   0  0
   -4.3861   -6.9645    0.0000 C   0  0
   -3.6733   -6.5506    0.0000 C   0  0
   -3.6753   -5.7247    0.0000 C   0  0
   -4.3961   -5.3145    0.0000 C   0  0
   -5.1059   -5.7308    0.0000 C   0  0
   -2.2464   -5.7185    0.0000 N   0  0
   -1.5344   -5.3018    0.0000 C   0  0  2  0  0  0
   -1.5990   -4.4840    0.0000 C   0  0
   -0.9974   -3.9167    0.0000 C   0  0
   -0.8473   -5.7636    0.0000 C   0  0
   -0.1815   -4.0298    0.0000 C   0  0
   -0.0596   -5.5135    0.0000 N   0  0
    0.2337   -4.7414    0.0000 C   0  0
   -0.9642   -6.5803    0.0000 O   0  0
   -5.8088  -10.2694    0.0000 Cl  0  0
    0.2776   -3.3443    0.0000 C   0  0
    0.5073   -6.1129    0.0000 O   0  0
    1.1000   -3.3417    0.0000 N   0  0
    1.5117   -4.0549    0.0000 C   0  0
    2.3333   -4.0526    0.0000 C   0  0
    2.7430   -3.3385    0.0000 O   0  0
    2.3251   -2.6252    0.0000 C   0  0
    1.5048   -2.6310    0.0000 C   0  0
  8  9  2  0
  2 17  1  0
  9  4  1  0
 18 17  1  6
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
  6 26  1  0
  2  1  2  0
 22 27  1  0
 13 14  2  0
 23 28  1  0
  7  8  1  0
 27 29  1  0
 14 15  1  0
 29 30  1  0
  4  5  2  0
 30 31  1  0
 15 16  2  0
 31 32  1  0
 16 11  1  0
 32 33  1  0
 14  2  1  0
 33 34  1  0
 34 29  1  0
M  END

><pIC50 value against TTDC00104>
9.27572413039921

><pIC50 value against TTDC00105>
7.4089353929735

$$$$

          11280714442D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    5.0500   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -9.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -9.5625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7625   -9.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7625   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -9.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4750   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292  -10.3875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7625   -9.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0500   -8.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042  -10.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -8.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4792   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -9.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167  -10.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500  -10.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292  -11.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -9.1500    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  1  1  0     0  0
  5  1  1  0     0  0
 10  6  1  6     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  4  9  1  6     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12 22  2  0     0  0
 13 12  1  0     0  0
 14  3  2  0     0  0
 15  6  2  0     0  0
 16 35  2  0     0  0
  7 17  1  1     0  0
 18  5  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 29  2  0     0  0
 22 30  1  0     0  0
 23  6  1  0     0  0
 24 28  1  0     0  0
 25 26  1  0     0  0
 26 17  1  0     0  0
 27 19  1  0     0  0
 28 20  2  0     0  0
 29 25  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 18  1  0     0  0
 33 18  2  0     0  0
 34 32  2  0     0  0
 35 33  1  0     0  0
 36  9  1  0     0  0
 37  9  1  0     0  0
 38  9  1  0     0  0
 39 10  1  0     0  0
 40 39  1  0     0  0
 41 40  1  0     0  0
 42 41  1  0     0  0
 34 16  1  0     0  0
 12 21  1  0     0  0
 24 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00105>
8.69897000433602

$$$$

          11280715132D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   10.7667   -0.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3500   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
   11.4917   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0500   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.2667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5 17  1  0     0  0
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  8  1  2  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  2  2  0     0  0
  4 14  1  6     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17 32  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20  9  1  0     0  0
 21 28  2  0     0  0
 22 18  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 25 37  1  0     0  0
 26 21  1  0     0  0
 27 30  2  0     0  0
 28 31  1  0     0  0
 29 20  1  0     0  0
 30 25  1  0     0  0
 31 25  2  0     0  0
 32 36  1  0     0  0
 33 14  1  0     0  0
 34 35  1  0     0  0
 10 35  1  1     0  0
 36 24  1  0     0  0
 37 34  1  0     0  0
 38 33  1  0     0  0
 39 33  1  0     0  0
 40 39  1  0     0  0
 41 38  1  0     0  0
 42 40  1  0     0  0
 24 22  2  0     0  0
 41 42  1  0     0  0
 27 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.5228787452803

><pIC50 value against TTDC00105>
8.19722627470802

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
 10  5  1  6     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  3  9  1  6     0  0
 10  8  1  0     0  0
 11 19  2  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
  7 17  1  1     0  0
 18  4  1  0     0  0
 19 25  1  0     0  0
 20 24  2  0     0  0
 21  5  1  0     0  0
 22 23  1  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26 31  2  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 30 15  2  0     0  0
 31 16  1  0     0  0
 32 10  1  0     0  0
 33 16  1  0     0  0
 34 15  1  0     0  0
 35 18  1  0     0  0
 36 32  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
 11 20  1  0     0  0
 26 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00105>
5.92081875395237

$$$$

          11280715342D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    0.4750  -11.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625  -11.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0833  -12.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458  -12.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9917  -12.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6000  -11.9125    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.6458  -11.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458  -12.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5167  -11.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4750  -11.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1208  -12.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -8.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833  -12.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6458  -11.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6000  -11.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375  -12.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583  -12.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6000   -9.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -9.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -8.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833  -10.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833  -11.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -6.8125    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.6833  -11.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5625  -13.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750  -13.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458  -13.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167  -11.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292  -12.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500  -11.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667  -12.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542  -13.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667  -12.8125    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  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 11  1  0     0  0
  4  8  1  6     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12 19  1  0     0  0
 13 12  1  0     0  0
 14  3  2  0     0  0
 15  7  2  0     0  0
  6 16  1  1     0  0
 17  9  1  0     0  0
 18  7  1  0     0  0
 19 29  2  0     0  0
 20 28  1  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23 26  1  0     0  0
 24 25  1  0     0  0
 25 16  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 18  1  0     0  0
 32  8  1  0     0  0
 33  8  1  0     0  0
 34  8  1  0     0  0
  9 35  1  6     0  0
 36 17  2  0     0  0
 37 17  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
 40 38  1  0     0  0
 39 40  2  0     0  0
 20 12  2  0     0  0
 27 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.67778070526608

><pIC50 value against TTDC00105>
7.58502665202918

$$$$

          11280715192D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    8.4667   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -7.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2250   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3250   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -5.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4667   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6042   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0375   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -5.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5792   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3292   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  9  1  0     0  0
  7  4  2  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  6  2  0     0  0
  8 14  1  6     0  0
 15  5  2  0     0  0
 10 16  1  1     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 23  1  0     0  0
 20 19  2  0     0  0
 21  3  1  0     0  0
 22 14  1  0     0  0
 12 23  1  6     0  0
 24  4  1  0     0  0
 25 18  1  0     0  0
 26  7  1  0     0  0
 27 16  1  0     0  0
 28 22  1  0     0  0
 29 22  2  0     0  0
 30 27  1  0     0  0
 31 27  1  0     0  0
 32 24  2  0     0  0
 33 32  1  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 34  2  0     0  0
  7  3  1  0     0  0
 33 26  2  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00105>
7.44369749923271

$$$$

          11280715322D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    3.7292   -1.8417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2500   -2.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -3.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -3.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1500   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3375   -4.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5542   -2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
 10  9  1  1     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  5  1  0     0  0
 14  4  2  0     0  0
 13 15  1  6     0  0
 16  5  2  0     0  0
 17  4  1  0     0  0
 18 13  1  0     0  0
 19  8  2  0     0  0
 20  8  1  0     0  0
 21 15  1  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 17  1  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 27  1  0     0  0
 32 27  2  0     0  0
 33 28  1  0     0  0
 34 31  2  0     0  0
 35 29  1  0     0  0
 36 30  2  0     0  0
 37 32  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
 22 25  2  0     0  0
 10  7  1  0     0  0
 39 35  2  0     0  0
 38 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
8

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    2.8667   -5.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3792   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6375   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -5.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7 25  1  0     0  0
  8  3  2  0     0  0
  9  2  2  0     0  0
 10 17  2  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14  1  1  0     0  0
 15 10  1  0     0  0
 16 20  2  0     0  0
 17 21  1  0     0  0
 18 12  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22  4  2  0     0  0
 23  5  2  0     0  0
 24 13  1  0     0  0
 25 26  1  0     0  0
 26 14  1  0     0  0
 27 15  2  0     0  0
 28 15  1  0     0  0
 29 22  1  0     0  0
 30 23  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  4  5  1  0     0  0
 29 30  2  0     0  0
 16 10  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.08618614761628

><pIC50 value against TTDC00105>
6.50445566245355

$$$$

          11280715292D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.8625   -5.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8542   -6.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917   -6.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -7.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5917   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -8.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8542   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -7.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -6.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -7.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6125   -8.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -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
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 12  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 18 21  2  0     0  0
 14  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00105>
9

$$$$

          11280714552D 1   1.00000     0.00000     0

 22 23  0     1  0            999 V2000
    4.2042   -7.4750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8042   -7.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -6.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7042   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -6.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -8.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6125   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -7.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.8042   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  4  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 15  2  0     0  0
 21 18  1  0     0  0
  3 22  1  1     0  0
  8 13  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00104>
5.74714696902011

><pIC50 value against TTDC00105>
8.22914798835786

$$$$

          08180812482D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
   -1.7181   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7193  -10.8148    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0044  -11.2277    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2880  -10.8144    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2909   -9.9838    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0062   -9.5747    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4221   -9.5686    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1377   -9.9785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1373  -10.8028    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9209  -11.0615    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9273   -9.7267    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4071  -10.3956    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2244  -10.3137    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5628   -9.5635    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0779   -8.8944    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2623   -8.9797    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4341  -11.2268    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1482  -10.8137    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4347  -12.0518    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1238   -9.9891    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3967   -9.6012    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3705   -8.7803    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0704   -8.3430    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7985   -8.7329    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8266   -9.5601    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.5528   -9.9515    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2561   -9.5186    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5781  -10.7764    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4308  -11.2289    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4466  -12.0538    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2329   -8.6939    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
  2 17  1  0     0  0
  8  9  2  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 20 18  1  1     0  0
  4  5  1  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
  2  3  1  0     0  0
  5  6  2  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  1  1     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  1  2  2  0     0  0
  9 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
  5  7  1  0     0  0
 27 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.48148606012211

><pIC50 value against TTDC00105>
5.51427857351842

$$$$

          11280715012D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    1.3917   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4375   -5.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9542   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -5.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -7.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
 16 17  1  0     0  0
 17 20  1  0     0  0
  6 18  1  1     0  0
 19 12  1  0     0  0
 20 26  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 16  1  0     0  0
 24 16  2  0     0  0
 25 18  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 23  2  0     0  0
 32 28  2  0     0  0
 33 30  1  0     0  0
 33 29  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.50863830616573

><pIC50 value against TTDC00105>
7.85387196432176

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    4.8500   -7.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8417   -8.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917   -8.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4542   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -9.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8500   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6750   -7.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542  -10.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4500   -7.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125   -8.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417  -10.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -9.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125  -10.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 26  1  0     0  0
 13  2  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 18  1  0     0  0
 17 16  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 11  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 13  1  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 22  1  0     0  0
 28  5  1  0     0  0
 29  5  1  0     0  0
 18 20  1  0     0  0
 25  9  1  0     0  0
 12 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
8.20065945054642

$$$$

          11280715132D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    4.5875   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0167   -2.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7292   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -2.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8750   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4417   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1625   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417    1.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7292    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -3.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5875   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10 17  1  0     0  0
  3 11  1  6     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17 15  1  0     0  0
 18 23  1  0     0  0
 19  6  1  0     0  0
 20 30  1  0     0  0
 21 18  1  0     0  0
 22 25  1  0     0  0
 23 26  2  0     0  0
 24 16  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 11  1  0     0  0
 28 29  1  0     0  0
  7 29  1  1     0  0
 30 28  1  0     0  0
 31 19  1  0     0  0
 32 27  1  0     0  0
 33 27  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 22 18  2  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
9.01772876696043

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    4.5667   -1.8292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5625   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1792   -4.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8250   -2.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6292   -3.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1917   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    1.4333    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.7875   -2.3625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  4  6  1  6     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 20  1  0     0  0
 15  2  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 17  2  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25 13  1  0     0  0
 21 23  2  0     0  0
 14  3  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
7.04575749056067

$$$$

          11280714522D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    3.9792   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5542   -2.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6917   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.4042   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.3042   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.6667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.8792   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0667   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  2  9  1  1     0  0
  6 10  1  6     0  0
 11  5  2  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 16 15  2  0     0  0
  3 17  1  6     0  0
 18 13  1  0     0  0
  3 19  1  1     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22 24  1  0     0  0
 23  9  1  0     0  0
 24 20  1  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 26  2  0     0  0
 32 25  1  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 36 31  1  0     0  0
 34 35  1  0     0  0
 32 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.19382002601611

><pIC50 value against TTDC00105>
6.79588001734407

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    5.6917   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4042   -5.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -5.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    8.5542   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.6417   -7.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -6.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8542   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -4.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6917   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
  3 11  1  6     0  0
 12  2  2  0     0  0
 13  6  2  0     0  0
  5 14  1  1     0  0
 15  9  1  0     0  0
 16  7  2  0     0  0
 17 13  1  0     0  0
 18  7  1  0     0  0
 19 22  1  0     0  0
 20 19  2  0     0  0
 21 11  1  0     0  0
  8 22  1  6     0  0
 23 18  1  0     0  0
 24 14  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 17 15  2  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00105>
8.76955107862173

$$$$

          11280715202D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    8.4667   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -6.3125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3250   -5.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -5.9000    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3667   -7.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2250   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.3125    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7750   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0375   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -5.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -6.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -8.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -5.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.6625    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5792   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11  7  1  0     0  0
 12  9  2  0     0  0
 13  2  2  0     0  0
  5 14  1  6     0  0
 15  3  2  0     0  0
  7 16  1  1     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 22  1  0     0  0
 20 19  2  0     0  0
 21 14  1  0     0  0
 11 22  1  6     0  0
 23 18  1  0     0  0
 24  9  1  0     0  0
 25 16  1  0     0  0
 26 12  1  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 24  2  0     0  0
 32 31  1  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 12  8  1  0     0  0
 32 26  2  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00105>
8.63827216398241

$$$$

          11280715332D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    6.1417   -8.1375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6167   -7.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1042   -8.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -8.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -8.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -7.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -7.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -6.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  2  1  0     0  0
 16 11  1  0     0  0
 17  2  1  0     0  0
 18 12  1  0     0  0
 19 20  1  0     0  0
 20 25  1  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 15  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 26  2  0     0  0
 13 12  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00105>
6

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    4.7792   -2.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2042   -2.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4542   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -2.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3292   -2.7750    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2208   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4750    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875    1.2833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8083   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  1  1  6     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
  9 10  1  6     0  0
  6 11  1  1     0  0
 12  8  2  0     0  0
 13  1  1  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  4  2  0     0  0
 18 14  1  0     0  0
 19 24  2  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
 23 13  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 11  1  0     0  0
 29 31  1  0     0  0
 30  8  1  0     0  0
 31 27  2  0     0  0
 32 26  1  0     0  0
 33 29  1  0     0  0
 34 12  1  0     0  0
 35 30  2  0     0  0
 36 35  1  0     0  0
 25 19  1  0     0  0
 18  9  1  0     0  0
 32 29  2  0     0  0
  7 12  1  0     0  0
 36 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.08092190762393

><pIC50 value against TTDC00105>
6.15864052954515

$$$$

          11280715012D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.7125   -4.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9917   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -4.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5667   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -5.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4292   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5625   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -6.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10 17  1  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  4  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21  4  1  0     0  0
 22 11  1  0     0  0
 23 24  2  0     0  0
 24 20  1  0     0  0
 25 19  2  0     0  0
 26  5  1  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
 29 28  1  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 27  1  0     0  0
 33 31  2  0     0  0
 34 30  1  0     0  0
 35 33  1  0     0  0
 18 10  2  0     0  0
 16 29  1  0     0  0
 23 25  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00105>
6.60205999132796

$$$$

          11280715172D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    0.7167   -1.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1167   -1.3042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1833   -1.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5583   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -3.6917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3083   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -2.4917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0458   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.0958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083   -0.8792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0708   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 24  1  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12  4  2  0     0  0
 13  8  1  0     0  0
 14 13  2  0     0  0
 15  4  1  0     0  0
 16  3  1  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 27  1  0     0  0
 23 15  1  0     0  0
 24 22  1  0     0  0
 25 19  1  0     0  0
 26 10  1  0     0  0
 27 16  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 19 21  2  0     0  0
  9 14  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDC00105>
8.26760624017703

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    0.2167   -3.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2792   -2.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    0.8417   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9875   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -2.8917    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
    7.4250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9917   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042    0.7958    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
   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  9  1  0     0  0
  4 12  1  0     0  0
  5  1  1  1     0  0
  6  2  1  0     0  0
  7 25  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15  3  2  0     0  0
  4 16  1  1     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
  9 19  1  6     0  0
 20 10  1  0     0  0
 21  7  1  0     0  0
 22  1  1  0     0  0
 23 11  1  0     0  0
 24 16  1  0     0  0
 25 36  1  0     0  0
 26 24  1  0     0  0
 27  5  1  0     0  0
 28  8  1  0     0  0
 29 22  1  0     0  0
 30 19  1  0     0  0
 31 20  1  0     0  0
 32 23  2  0     0  0
 33 23  1  0     0  0
 34 26  2  0     0  0
 35 26  1  0     0  0
 36 37  1  0     0  0
 37 31  1  0     0  0
 38 30  1  0     0  0
 39 30  1  0     0  0
 40 33  2  0     0  0
 41 34  1  0     0  0
 42 35  2  0     0  0
 43 32  1  0     0  0
 44 42  1  0     0  0
 45 40  1  0     0  0
 27 29  1  0     0  0
 41 44  2  0     0  0
 43 45  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.21467016498923

><pIC50 value against TTDC00105>
7.20760831050175

$$$$

          11280715022D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    3.5542   -1.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8375   -1.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -1.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8292   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1167   -3.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8292   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6917   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8292    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4000   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 22  1  0     0  0
 12  4  2  0     0  0
 13 19  1  0     0  0
 14 13  1  0     0  0
 15  5  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 16  1  0     0  0
 19 17  2  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26  4  1  0     0  0
 27  5  1  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
 30 24  1  0     0  0
 31 28  1  0     0  0
 32  6  1  0     0  0
 33 35  1  0     0  0
 34 26  1  0     0  0
 35 34  1  0     0  0
 36 31  1  0     0  0
 37 33  1  0     0  0
 18 13  2  0     0  0
 23 11  1  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00105>
6.22184874961636

$$$$

          11280715072D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    2.4292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -5.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667   -5.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -5.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0042   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.1542   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16 21  1  0     0  0
 17 20  1  0     0  0
 18 19  1  0     0  0
  6 19  1  1     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 15  1  0     0  0
 27 15  1  0     0  0
 28 23  2  0     0  0
 29 24  1  0     0  0
 30 25  2  0     0  0
 31 22  1  0     0  0
 32 27  1  0     0  0
 33 26  1  0     0  0
 34 30  1  0     0  0
 35 32  1  0     0  0
 36 28  1  0     0  0
 33 35  1  0     0  0
 36 31  2  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00105>
6.07883394936226

$$$$

          11280715012D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    2.7125   -4.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9917   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -4.2292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1500   -6.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5667   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -5.0542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8708   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -6.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4292   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8625   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5833   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -8.7500    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  8  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  4  1  0     0  0
 14 21  1  0     0  0
 15 14  1  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 18  1  0     0  0
 21 19  2  0     0  0
 22 15  2  0     0  0
 23 15  1  0     0  0
 24  5  1  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 23  2  0     0  0
 28 22  1  0     0  0
 29  6  1  0     0  0
 30 33  1  0     0  0
 31 25  1  0     0  0
 32  7  1  0     0  0
 33 29  1  0     0  0
 34 26  1  0     0  0
 35 26  2  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 38 34  2  0     0  0
 39 37  2  0     0  0
 20 14  2  0     0  0
  8 30  1  0     0  0
 28 25  2  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00105>
6.30102999566398

$$$$

          11280715252D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -0.4125   -9.8250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3333   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -8.5250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8458   -9.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625  -10.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -8.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042  -10.5417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2542  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417  -10.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3792  -10.0625    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7000  -11.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542  -10.3250    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9208   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -8.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2458  -10.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4250   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -9.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -8.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125  -11.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5958   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792  -11.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -8.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -6.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9  8  1  6     0  0
 10  7  1  0     0  0
  7 11  1  1     0  0
 10 12  1  6     0  0
 13  3  1  0     0  0
 14  2  2  0     0  0
 15  5  2  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18 17  1  0     0  0
 19 28  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 13  2  0     0  0
 23 16  2  0     0  0
 24 12  1  0     0  0
 25 31  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 32  2  0     0  0
 29 11  1  0     0  0
 30 33  1  0     0  0
 31 24  2  0     0  0
 32 24  1  0     0  0
 33 27  2  0     0  0
 34 26  1  0     0  0
 35 30  1  0     0  0
  6  3  1  0     0  0
 10 18  1  0     0  0
 22 23  1  0     0  0
 25 19  2  0     0  0
 34 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00105>
6.87289520163519

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 16  1  0     0  0
 14 24  1  0     0  0
 15 14  1  0     0  0
 16 10  1  0     0  0
 17  2  2  0     0  0
 18  6  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 10 21  1  1     0  0
 22 19  1  0     0  0
 23 13  2  0     0  0
 24 11  1  0     0  0
 25 13  1  0     0  0
 26 25  1  0     0  0
 27  8  1  0     0  0
 28 21  1  0     0  0
 29 12  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 32 27  2  0     0  0
 33 32  1  0     0  0
  3 12  1  0     0  0
 29 33  2  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.03621217265444

><pIC50 value against TTDC00105>
7.69897000433602

$$$$

          11280715012D 1   1.00000     0.00000     0

 31 30  0     1  0            999 V2000
    1.9500   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -4.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9125   -3.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5500    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
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 31 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00105>
5.39794000867204

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
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 12  4  2  0     0  0
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 24 15  1  0     0  0
 25 15  1  0     0  0
 10 17  1  0     0  0
 23 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

  Mrv0541 04051115152D          

 30 32  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
7.65757731917779

$$$$

          11280715482D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
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 14  1  2  0     0  0
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M  END

><pIC50 value against TTDC00104>
5.60205999132796

><pIC50 value against TTDC00105>
6.25103713874384

$$$$

  SciTegic01161211242D

 31 33  0  0  0  0            999 V2000
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  1  2  1  0
 13 16  1  0
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 16 17  1  0
 14  1  1  0
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 14 18  2  0
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 28 29  2  0
 29 24  1  0
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 13 15  2  0
 21 31  1  0
M  END

><pIC50 value against TTDC00104>
6.13667713987954

><pIC50 value against TTDC00105>
5.30102999566398

$$$$

  CDK    9/16/09,9:58

 34 37  0  0  0  0  0  0  0  0999 V2000
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   -0.1700   -2.7005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -2.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  4  1  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 22  2  0  0  0  0 
  5  2  2  0  0  0  0 
 23 21  1  1  0  0  0 
 23 24  1  0  0  0  0 
  3 11  1  0  0  0  0 
  1  6  2  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  1  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  3  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00105>
7.26760624017703

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 28  0     1  0            999 V2000
    5.8292   -8.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5417   -9.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -8.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1167   -8.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1167   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -9.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -8.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -6.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -9.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -7.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9750   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4042   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -9.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6875  -10.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
  3 10  1  1     0  0
 11  6  2  0     0  0
  4 12  1  0     0  0
 13  7  2  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 21  1  0     0  0
 18 16  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 12  1  0     0  0
 25 14  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 17 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.20760831050175

><pIC50 value against TTDC00105>
5.38721614328026

$$$$

          11280715012D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    3.3125   -1.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8750   -4.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5917   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2125   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -1.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5417   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -6.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1625   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -3.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4250   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1625   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5875    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  6     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 23  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  4  2  0     0  0
 16 25  1  0     0  0
 17 16  1  0     0  0
 18  6  2  0     0  0
 19  8  2  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 26  1  0     0  0
 23 27  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 17  2  0     0  0
 29 17  1  0     0  0
 30  8  1  0     0  0
 31 33  1  0     0  0
 32 28  1  0     0  0
 33 29  2  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
 24 16  2  0     0  0
 22 10  1  0     0  0
 32 31  2  0     0  0
  7 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.38721614328026

><pIC50 value against TTDC00105>
5.24718356881173

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.7875   -3.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0750   -4.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5417   -4.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -5.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3417   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -5.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -5.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8917   -2.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -2.8750    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  3  1  0     0  0
  5  2  1  0     0  0
  3  6  1  6     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 10 15  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 16 17  2  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.67778070526608

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    0.7250   -4.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2417   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4917   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -5.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6875   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 11  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12 18  2  0     0  0
 13  7  2  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17 21  2  0     0  0
 18 22  1  0     0  0
 19 14  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 20  2  0     0  0
 23  5  2  0     0  0
 24  4  2  0     0  0
 25 15  1  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  4  5  1  0     0  0
 29 28  2  0     0  0
 17 12  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00105>
7.79588001734407

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    5.8500   -8.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5375   -6.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2500   -5.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9625   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -7.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5375   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -8.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -7.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1042   -6.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4167   -8.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3875   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -8.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16  1  1  0     0  0
 17 15  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 14  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 25  1  0     0  0
 28 27  1  0     0  0
 30 29  1  0     0  0
 26 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDC00105>
5

$$$$

  SciTegic01311317052D

 36 40  0  0  1  0            999 V2000
    0.4691   -1.9100    0.0000 C   0  0
   -0.3359   -1.7447    0.0000 O   0  0
    0.7284   -2.6898    0.0000 O   0  0
   -1.0736    0.1437    0.0000 C   0  0
   -0.2455    0.1456    0.0000 C   0  0
   -0.6632    0.8624    0.0000 C   0  0
    0.4698   -1.0903    0.0000 N   0  0
    1.1808   -0.6824    0.0000 C   0  0  1  0  0  0
    1.1808    0.1456    0.0000 C   0  0  2  0  0  0
    0.4698    0.5660    0.0000 C   0  0
    1.8982   -1.0953    0.0000 C   0  0
    1.9014    0.5607    0.0000 C   0  0
    2.6178    0.1425    0.0000 O   0  0
    1.9038    1.3888    0.0000 N   0  0
    2.6226    1.7986    0.0000 O   0  0
    1.9024   -1.9220    0.0000 N   0  0
    2.6174   -0.6795    0.0000 O   0  0
    1.1858   -2.3373    0.0000 C   0  0
    1.1880   -3.1604    0.0000 C   0  0
    1.9043   -3.5741    0.0000 C   0  0
    2.6199   -3.1582    0.0000 C   0  0
    2.6194   -2.3289    0.0000 C   0  0
    1.9081   -4.3952    0.0000 C   0  0
    1.1935   -4.8075    0.0000 C   0  0
    1.1942   -5.6307    0.0000 C   0  0
    1.9088   -6.0425    0.0000 C   0  0
    2.6241   -5.6252    0.0000 C   0  0
    2.6199   -4.8034    0.0000 C   0  0
   -0.2410   -0.6765    0.0000 C   0  0
   -0.8829   -2.3608    0.0000 C   0  0
   -1.6900   -2.1951    0.0000 C   0  0
   -1.9476   -1.4135    0.0000 C   0  0
   -2.7539   -1.2476    0.0000 C   0  0
   -3.3018   -1.8641    0.0000 C   0  0
   -3.0380   -2.6491    0.0000 C   0  0
   -2.2323   -2.8113    0.0000 C   0  0
 16 18  1  0
  5 10  1  0
 29  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 16 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  1  2  1  0
  8 11  1  1
 23 24  2  0
  1  3  2  0
 24 25  1  0
  5 29  1  0
 25 26  2  0
  5  4  1  0
 26 27  1  0
 12 13  2  0
 27 28  2  0
 28 23  1  0
 20 23  1  0
  7  1  1  0
 12 14  1  0
  9 12  1  6
  2 30  1  0
  6  5  1  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
  4  6  1  0
 32 33  1  0
 33 34  2  0
 11 16  1  0
 34 35  1  0
 11 17  2  0
 35 36  2  0
 36 31  1  0
M  END

><pIC50 value against TTDC00104>
7.43179827593301

><pIC50 value against TTDC00105>
5.77754366332075

$$$$

          11280714522D 1   1.00000     0.00000     0

 27 27  0     1  0            999 V2000
    6.3292   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -6.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9000   -6.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0417   -6.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1875   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -6.4250    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4750   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -7.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4667   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1875   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4750   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -6.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -4.7667    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0125   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -8.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9000   -8.4875    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  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  2  9  1  1     0  0
  6 10  1  6     0  0
 11  5  2  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
  3 17  1  0     0  0
  3 18  1  0     0  0
 19  9  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 19  1  0     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 25  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDC00105>
6.76955107862173

$$$$

          11280714532D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    2.6875   -5.0875    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4000   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -5.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8250   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8875   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18  3  1  0     0  0
 19 13  1  0     0  0
 20 24  1  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 32 27  2  0     0  0
  9 16  2  0     0  0
 32 28  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00105>
7

$$$$

          11280715312D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.7292   -2.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7292   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9792   -4.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6792   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.5875    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1500   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8125   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -5.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  8  6  1  1     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  4  9  1  6     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 27  2  0     0  0
 24 20  1  0     0  0
 25 18  2  0     0  0
 26 21  2  0     0  0
 27 19  1  0     0  0
 28 17  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
 32 30  1  0     0  0
 25 23  1  0     0  0
  8  9  1  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00105>
7.44369749923271

$$$$

          11280715152D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3667   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
  3 13  1  1     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22  5  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 18  1  0     0  0
 26 13  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 26  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32 31  1  0     0  0
 20 18  2  0     0  0
 32 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.22184874961636

><pIC50 value against TTDC00105>
6.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5500   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16  1  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 28 27  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDC00105>
5.15490195998574

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    1.7042   -2.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2667   -2.8917    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
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    8.1042    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
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 10 26  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 17 10  2  0     0  0
 18  7  2  0     0  0
  8 19  1  1     0  0
 11 20  1  6     0  0
 21  1  1  0     0  0
 22 21  1  0     0  0
 23 22  2  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 23  1  0     0  0
 27 19  1  0     0  0
 28  5  2  0     0  0
 29  4  2  0     0  0
 30 27  1  0     0  0
 31 20  1  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 31  1  0     0  0
 37 31  1  0     0  0
 38 29  1  0     0  0
 39 28  1  0     0  0
 40 35  2  0     0  0
 41 32  1  0     0  0
 42 33  2  0     0  0
 43 34  1  0     0  0
 44 40  1  0     0  0
 45 42  1  0     0  0
  5  4  1  0     0  0
 39 38  2  0     0  0
 43 44  2  0     0  0
 41 45  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.31875876262441

><pIC50 value against TTDC00105>
8.34678748622466

$$$$

  Mrv0541 04051115152D          

 28 29  0  0  0  0            999 V2000
   -3.4790   -2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5025   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
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 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 25 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00105>
7.79588001734407

$$$$

          11280715342D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
   -0.2625  -10.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.3458  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -11.4542    0.0000 C   0  0  3  0  0  0           0  0  0
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   -1.3000  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8208  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833  -11.4542    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.3375   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  9  2  0     0  0
  6 13  2  0     0  0
  7 11  1  0     0  0
  3  8  1  6     0  0
  9 19  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  2  2  0     0  0
 13 20  1  0     0  0
 14  4  2  0     0  0
 15  7  2  0     0  0
 16  5  1  0     0  0
 17  4  1  0     0  0
 18  7  1  0     0  0
 19 20  2  0     0  0
 20 28  1  0     0  0
 21 18  1  0     0  0
 22  6  1  0     0  0
 23 24  1  0     0  0
 10 24  1  1     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28 23  1  0     0  0
 29 16  1  0     0  0
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 32 30  1  0     0  0
 33 29  2  0     0  0
 34 32  2  0     0  0
  6  5  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
9.30102999566398

$$$$

          11280715172D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -0.5375   -2.3542    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1375   -2.3500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4375   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1458   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.5625   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -3.5375    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.3000   -3.9625    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.5458    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -3.5292    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3083   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.1625   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3250   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2375   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5500   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8333   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9833   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10 15  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16  3  1  0     0  0
 17 10  1  0     0  0
 18 22  1  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 27  2  0     0  0
 33 26  1  0     0  0
 34 30  1  0     0  0
 35 32  1  0     0  0
 14 10  1  0     0  0
 31 34  2  0     0  0
 35 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.38721614328026

><pIC50 value against TTDC00105>
7.04575749056067

$$$$

  CDK    9/16/09,9:54

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.2229  -15.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375  -15.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085  -15.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940  -15.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795  -15.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085  -14.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520  -15.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375  -14.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520  -16.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664  -15.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809  -15.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954  -15.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809  -16.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954  -17.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055  -17.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930  -18.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904  -17.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404  -18.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918  -19.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983  -19.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9448  -18.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098  -15.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954  -14.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098  -16.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244  -15.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349  -15.8816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521  -16.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265  -16.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455  -15.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595  -15.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761  -16.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858  -17.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730  -17.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592  -17.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997  -17.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103  -17.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283  -17.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370  -18.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217  -18.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065  -18.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550  -18.7090    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2229  -14.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229  -13.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085  -12.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085  -12.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940  -11.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940  -10.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 12 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 13  1  6  0  0  0 
  5 26  1  0  0  0  0 
  2  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  2  0  0  0  0 
 14 17  1  0  0  0  0 
 26 29  2  0  0  0  0 
  3  4  1  0  0  0  0 
 27 30  2  0  0  0  0 
 16 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 24  1  0  0  0  0 
 31 32  2  0  0  0  0 
 24 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
  2  8  2  0  0  0  0 
 33 34  2  0  0  0  0 
 34 27  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  2  0  0  0  0 
  7  9  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
 32 35  1  0  0  0  0 
  7 10  1  0  0  0  0 
 38 41  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
 20 21  2  0  0  0  0 
 43 44  1  0  0  0  0 
 21 16  1  0  0  0  0 
 44 45  1  0  0  0  0 
 10 11  1  0  0  0  0 
 45 46  1  0  0  0  0 
 12 22  1  0  0  0  0 
 46 47  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.74160219590449

><pIC50 value against TTDC00105>
5.59550838224131

$$$$

          11280715342D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    6.1042   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.8375    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5375   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6667   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9417   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  3  6  1  6     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 20  1  0     0  0
 15 16  1  0     0  0
  7 16  1  1     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20 15  1  0     0  0
 21 12  1  0     0  0
 22 14  1  0     0  0
 23 14  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 24  2  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00105>
6.38721614328026

$$$$

          11280715342D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    5.7792   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -1.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.2000    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5292   -1.7875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.7875    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2917   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  1  2  0     0  0
  8 11  1  6     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
  9 20  1  1     0  0
 12 21  1  1     0  0
 22 15  2  0     0  0
 23 20  1  0     0  0
 24 15  1  0     0  0
 25 24  1  0     0  0
 26 10  2  0     0  0
 27 13  1  0     0  0
 28 21  1  0     0  0
 29 14  2  0     0  0
 30 17  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
 33 27  2  0     0  0
 34 26  1  0     0  0
 35 33  1  0     0  0
 36 34  2  0     0  0
  5 14  1  0     0  0
 29 36  1  0     0  0
 17 23  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00105>
7.03151705144607

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
8.01322826573375

><pIC50 value against TTDC00105>
5.79588001734407

$$$$

  SciTegic04021211102D

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

><pIC50 value against TTDC00104>
5.92081875395237

><pIC50 value against TTDC00105>
5.46852108295775

$$$$

          11280715342D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    7.1875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9000   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3125   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1875   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0625   -3.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.1000    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  1  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12 20  1  0     0  0
 13  6  2  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 27  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 23  1  0     0  0
  8 23  1  1     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
 26  7  1  0     0  0
 27 22  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 29  1  0     0  0
 31 28  2  0     0  0
 32 30  2  0     0  0
 21 12  2  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
8.35654732351381

$$$$

          11280714482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDC00105>
8.01772876696043

$$$$

          05140812122D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
   -4.4806   -4.8416    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4818   -5.6690    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7669   -6.0819    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0505   -5.6685    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0534   -4.8380    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7687   -4.4289    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7671   -6.9069    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4817   -7.3192    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4819   -8.1442    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.1965   -8.5565    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7675   -8.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7677   -9.3819    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0530   -8.1445    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.9109   -8.1438    0.0000 C   0  0  2  0  0  0           0  0  0
   -6.6329   -8.5562    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9107   -7.3188    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1959   -6.9047    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.6252   -6.9043    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3386   -8.5572    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6240   -8.1449    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9097   -8.5576    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6238   -7.3199    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3388   -9.3822    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6244   -9.7949    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6246  -10.6199    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1951   -8.1452    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5154   -8.5597    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2294   -8.1481    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2301   -7.3222    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5107   -6.9097    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2004   -7.3237    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9103  -11.0326    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9105  -11.8576    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1961  -12.2702    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6250  -12.2699    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7712   -3.6039    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0580   -3.1892    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0604   -2.3642    0.0000 C   0  0  0  0  0  0           0  0  0
 13 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 19 23  1  6     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 21 26  1  0     0  0
 11 13  1  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 10 14  1  0     0  0
 28 29  2  0     0  0
  3  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  3  4  2  0     0  0
 25 32  1  0     0  0
 14 16  1  6     0  0
 32 33  1  0     0  0
  7  8  1  0     0  0
 33 34  2  0     0  0
 33 35  1  0     0  0
 16 17  2  0     0  0
  6 36  1  0     0  0
 16 18  1  0     0  0
 36 37  1  0     0  0
  9  8  1  1     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00105>
7.48148606012211

$$$$

          08180812492D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    6.7150  -19.9185    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1992  -20.5852    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9821  -20.3294    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9801  -19.5019    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1973  -19.2444    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8828  -19.9581    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4395  -19.2595    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6154  -19.2897    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2336  -20.0219    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6735  -20.7213    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5005  -20.6876    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8171  -18.5115    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9464  -21.3918    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6946  -20.7376    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6946  -21.5637    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4088  -21.9749    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1235  -21.5612    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1195  -20.7320    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4047  -20.3246    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6903  -19.0860    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4062  -19.4978    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3959  -17.8480    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6863  -18.2645    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1166  -18.2581    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1204  -19.0831    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9062  -19.3346    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3882  -18.6647    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9002  -17.9996    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1647  -20.1179    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9723  -20.2858    0.0000 C   0  0  3  0  0  0           0  0  0
   12.7654  -20.4978    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1629  -19.4831    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7861  -21.0894    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2131  -18.6609    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0677  -23.1015    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7822  -22.6891    0.0000 S   0  0  3  0  0  0           0  0  0
   12.4927  -22.2683    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1987  -23.4012    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3650  -21.9774    0.0000 O   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
  8  9  2  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  3 14  1  0     0  0
  9 10  1  0     0  0
  5  1  1  0     0  0
 20 21  2  0     0  0
 21 25  1  0     0  0
 10 11  2  0     0  0
 24 22  1  0     0  0
 11  6  1  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
  4 20  1  0     0  0
 24 25  2  0     0  0
  1  6  1  0     0  0
  1  2  2  0     0  0
  7 12  1  0     0  0
 11 13  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
  6  7  2  0     0  0
 26 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  1  0     0  0
  7  8  1  0     0  0
 30 32  1  0     0  0
 15 16  1  0     0  0
 30 33  1  0     0  0
  3  4  2  0     0  0
 27 34  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 36 38  2  0     0  0
 36 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>


><pIC50 value against TTDC00105>


$$$$

          11280714452D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    3.7167   -4.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7167   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -5.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.2667    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.1417   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -7.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25  7  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 16 10  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00105>
5.47755576649368

$$$$

          11280715292D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    5.3250   -7.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3167   -8.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5667   -9.0917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9292   -8.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -9.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3250   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -7.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -7.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292  -10.5750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9250   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875   -8.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0625   -9.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -8.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -9.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125  -10.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875  -10.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 15  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 15 17  2  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.94309514866353

><pIC50 value against TTDC00105>
7.76955107862173

$$$$

  SciTegic01311317052D

 33 36  0  0  1  0            999 V2000
   -0.5353   -1.1421    0.0000 C   0  0
   -1.3264   -0.9167    0.0000 O   0  0
   -0.3349   -1.9399    0.0000 O   0  0
   -2.0779    0.9124    0.0000 C   0  0
   -1.2510    0.9143    0.0000 C   0  0
   -1.6681    1.6301    0.0000 C   0  0
   -0.5366   -0.3200    0.0000 N   0  0
    0.1736    0.0873    0.0000 C   0  0  1  0  0  0
    0.1736    0.9143    0.0000 C   0  0  2  0  0  0
   -0.5366    1.3341    0.0000 C   0  0
    0.8901   -0.3251    0.0000 C   0  0
    0.8932    1.3289    0.0000 C   0  0
    1.6088    0.9111    0.0000 O   0  0
    0.8956    2.1558    0.0000 N   0  0
    1.6136    2.5651    0.0000 O   0  0
    0.8943   -1.1507    0.0000 N   0  0
    1.6083    0.0903    0.0000 O   0  0
    0.1787   -1.5655    0.0000 C   0  0
    0.1808   -2.3877    0.0000 C   0  0
    0.8961   -2.8006    0.0000 C   0  0
    1.6109   -2.3855    0.0000 C   0  0
    1.6103   -1.5571    0.0000 C   0  0
    0.9000   -3.6208    0.0000 C   0  0
    0.1862   -4.0326    0.0000 C   0  0
    0.1869   -4.8547    0.0000 C   0  0
    0.9007   -5.2661    0.0000 C   0  0
    1.6151   -4.8492    0.0000 C   0  0
    1.6109   -4.0285    0.0000 C   0  0
   -1.2465    0.0933    0.0000 C   0  0
   -1.9173   -1.4894    0.0000 C   0  0
   -2.7087   -1.2640    0.0000 C   0  0
   -3.2997   -1.8365    0.0000 C   0  0
   -2.9092   -0.4658    0.0000 C   0  0
 11 16  1  0
 11 17  2  0
 16 18  1  0
  5 10  1  0
 29  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 16 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  1  2  1  0
  8 11  1  1
 23 24  2  0
  1  3  2  0
 24 25  1  0
  5 29  1  0
 25 26  2  0
  5  4  1  0
 26 27  1  0
 12 13  2  0
 27 28  2  0
 28 23  1  0
 20 23  1  0
  7  1  1  0
 12 14  1  0
  9 12  1  6
  2 30  1  0
  6  5  1  0
 30 31  1  0
 14 15  1  0
 31 32  1  0
  4  6  1  0
 31 33  1  0
M  END

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00105>
5.58485964780413

$$$$

          11280715342D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    6.4667   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -4.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1792   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -5.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6125   -4.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.8917   -4.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4667   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.1167    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 23  1  0     0  0
 17 18  1  0     0  0
  8 18  1  1     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
  9 22  1  6     0  0
 23 17  1  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 16  1  0     0  0
 27 16  2  0     0  0
 28 22  1  0     0  0
 29 24  1  0     0  0
 30 25  2  0     0  0
 31 26  2  0     0  0
 32 27  1  0     0  0
 33 30  1  0     0  0
 34 32  2  0     0  0
 29 33  2  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.29242982390206

><pIC50 value against TTDC00105>
5.21467016498923

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.0667   -6.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7292   -5.7625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0875   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -6.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2000   -7.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -3.6167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6375   -5.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4625    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0500    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -8.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 11  3  2  0     0  0
 12  6  1  0     0  0
 13 18  1  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 24  2  0     0  0
 19 23  1  0     0  0
 20 15  1  0     0  0
 21  4  1  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25  5  1  0     0  0
 26 16  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 30  1  0     0  0
 30 25  2  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  3  4  1  0     0  0
 21 29  2  0     0  0
 19 13  2  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00105>
7.63827216398241

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00105>
6.74714696902011

$$$$

  SciTegic08041117222D

 36 39  0  0  0  0            999 V2000
    8.0087  -13.0696    0.0000 N   0  0
    8.3008  -13.8407    0.0000 N   0  0
    9.1250  -13.8043    0.0000 C   0  0
    9.3451  -13.0092    0.0000 N   0  0
    8.6569  -12.5543    0.0000 N   0  0
    9.5870  -14.4879    0.0000 C   0  0
    9.2242  -15.2294    0.0000 C   0  0
    9.6855  -15.9124    0.0000 C   0  0
   10.5094  -15.8543    0.0000 C   0  0
   10.8697  -15.1074    0.0000 C   0  0
   10.4062  -14.4275    0.0000 C   0  0
   10.9724  -16.5372    0.0000 O   0  0
   10.6125  -17.2796    0.0000 C   0  0
    0.8625  -12.3041    0.0000 C   0  0
    0.8625  -13.1291    0.0000 C   0  0
    1.5745  -13.5375    0.0000 O   0  0
    2.2865  -13.1291    0.0000 C   0  0
    2.2865  -12.3041    0.0000 C   0  0
    1.5745  -11.8875    0.0000 C   0  0
    0.8351  -11.5014    0.0000 C   0  0
    0.1393  -11.9447    0.0000 N   0  0
    0.7992  -10.6772    0.0000 O   0  0
   -0.5925  -11.5636    0.0000 O   0  0
    2.2833  -11.4708    0.0000 S   0  0
    3.0010  -11.8777    0.0000 C   0  0
    2.6917  -10.7541    0.0000 O   0  0
    1.6958  -10.8833    0.0000 O   0  0
    3.0037  -12.7011    0.0000 C   0  0
    3.7205  -13.1079    0.0000 C   0  0
    4.4327  -12.6897    0.0000 C   0  0
    4.4236  -11.8605    0.0000 C   0  0
    3.7062  -11.4574    0.0000 C   0  0
    5.1509  -13.0957    0.0000 O   0  0
    5.8616  -12.6766    0.0000 C   0  0
    6.5798  -13.0826    0.0000 C   0  0
    7.2905  -12.6636    0.0000 C   0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
 30 31  1  0
 20 22  2  0
 31 32  2  0
 32 25  1  0
 15 16  1  0
 30 33  1  0
 21 23  1  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
 19 24  1  0
 35 36  1  0
 17 18  1  0
 24 25  1  0
 18 19  1  0
 24 26  2  0
 24 27  2  0
 19 20  1  0
 25 28  2  0
 14 15  1  0
 28 29  1  0
 20 21  1  0
 29 30  2  0
 14 19  1  0
 36  1  1  0
M  END

><pIC50 value against TTDC00104>
7.31875876262441

><pIC50 value against TTDC00105>
7.4089353929735

$$$$

          11280714482D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    5.3417    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5375    1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4500    0.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7375   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -0.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2917   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250    0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4250   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  4  5  1  6     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 14  1  0     0  0
 13  5  1  0     0  0
 14 18  1  0     0  0
 15 16  2  0     0  0
 16 19  1  0     0  0
 17  7  1  0     0  0
 18 24  1  0     0  0
 19 12  2  0     0  0
 20 13  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 10  1  0     0  0
 26 15  1  0     0  0
 27 25  2  0     0  0
 28 26  2  0     0  0
  4  6  1  0     0  0
 18 23  2  0     0  0
 10 15  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.22914798835786

><pIC50 value against TTDC00105>
6.0268721464003

$$$$

          05140812122D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    3.5042  -26.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042  -27.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2162  -27.4458    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9282  -27.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9282  -26.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2162  -25.7958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2162  -28.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5017  -28.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9307  -28.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2162  -24.9708    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9307  -24.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5017  -24.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5012  -23.7336    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7867  -24.9711    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6451  -24.9708    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3542  -25.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2330  -25.6855    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0631  -24.2596    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3523  -26.1984    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0605  -26.6067    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7696  -26.1968    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7661  -25.3743    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0573  -24.9698    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4819  -26.6041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4825  -27.4303    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1972  -27.8409    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9116  -27.4267    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9070  -26.5974    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1918  -26.1904    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6276  -27.8365    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6307  -28.6615    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6451  -28.2708    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3542  -27.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0604  -28.9837    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2321  -27.5566    0.0000 C   0  0  0  0  0  0           0  0  0
  1  6  1  0     0  0
 15 18  2  0     0  0
  7  9  1  0     0  0
 16 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
 10  6  1  1     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 16  1  0     0  0
  4  5  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 12 14  2  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 21 24  1  0     0  0
  3  7  1  0     0  0
 27 30  1  0     0  0
 11 15  1  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
  9 32  1  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 32 34  1  0     0  0
 15 17  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.14266750356873

><pIC50 value against TTDC00105>
6.46218090492673

$$$$

          11280715332D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    5.9167   -3.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2042   -4.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6792   -4.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8542   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9125   -5.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4792   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4000   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -5.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3125   -5.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0292   -2.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9375   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  3  6  1  6     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 10 15  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 16 17  2  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00105>
7.72124639904717

$$$$

          11280714572D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    3.6917   -4.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -4.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -4.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8375   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1000   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -2.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    7.2667   -4.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -5.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8375   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.7417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10 15  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16  3  1  0     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
 26 20  1  0     0  0
 27 22  2  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
  3 30  1  6     0  0
 10 14  1  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00105>
7.43179827593301

$$$$

          11280715252D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.9750   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -8.9500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3083   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -9.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7250   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -9.6667    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8083   -8.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042   -9.1875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0750   -9.1792    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7125   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -6.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7292  -10.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -9.4500    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.2750   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417  -10.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -8.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125  -10.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -9.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  9  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 10  1  6     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
  6 12  1  1     0  0
  8 13  1  6     0  0
 14  5  1  0     0  0
 15 11  1  0     0  0
 16  3  2  0     0  0
 17 18  1  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 26  2  0     0  0
 21 12  2  0     0  0
 22 13  1  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 29  2  0     0  0
 26 30  1  0     0  0
 27 12  1  0     0  0
 28 32  1  0     0  0
 29 22  1  0     0  0
 30 22  2  0     0  0
 31 23  1  0     0  0
 32 24  2  0     0  0
 33 28  1  0     0  0
 15 14  2  0     0  0
  4  2  1  0     0  0
  8 17  1  0     0  0
 20 25  1  0     0  0
 31 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
6.66554624884907

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    2.3375   -4.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9375   -4.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -3.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8292   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -4.1042    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1167    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 19  1  0     0  0
  9 16  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  8  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 29  1  0     0  0
 20  4  1  0     0  0
 21  8  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
  3 28  1  1     0  0
 29 33  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
  9 15  1  0     0  0
 22 24  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00105>
8

$$$$

          11280714502D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
   -0.3125   -2.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8167   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -0.8375    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3208   -1.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5417   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.8375    0.0000 P   0  0  3  0  0  0           0  0  0
   -0.0958   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -1.3042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3500   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3125   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1000   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0958   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -0.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8167   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  9  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 25  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15  3  2  0     0  0
  4 16  1  1     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
  9 19  1  6     0  0
 20 10  1  0     0  0
 21  7  1  0     0  0
 22  1  1  0     0  0
 23 11  1  0     0  0
 24 16  1  0     0  0
 25 36  1  0     0  0
 26 24  1  0     0  0
  5 27  1  1     0  0
 28  8  1  0     0  0
 29 22  1  0     0  0
 30 19  1  0     0  0
 31 20  1  0     0  0
 32 23  1  0     0  0
 33 23  2  0     0  0
 34 26  2  0     0  0
 35 26  1  0     0  0
 36 37  1  0     0  0
 37 31  1  0     0  0
 38 30  1  0     0  0
 39 30  1  0     0  0
 40 35  2  0     0  0
 41 34  1  0     0  0
 42 33  1  0     0  0
 43 32  2  0     0  0
 44 42  2  0     0  0
 45 40  1  0     0  0
 27 29  1  0     0  0
 41 45  2  0     0  0
 43 44  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.21467016498923

><pIC50 value against TTDC00105>
7.20760831050175

$$$$

          05140812122D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    7.5460   -1.1765    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2623   -0.7767    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9787   -1.1765    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2623    0.0184    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6950   -0.7767    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8295   -0.7767    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4043   -0.3722    0.0000 N   0  0  3  0  0  0           0  0  0
   10.1136   -1.4671    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2778   -0.0900    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1091   -0.7865    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8163   -0.3856    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8249    0.4312    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1201    0.8455    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4069    0.4429    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5426    0.8390    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2553    0.4170    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9750    0.8233    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9831    1.6514    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2654    2.0714    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5488    1.6628    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6980    2.0588    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4114    1.6379    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1305    2.0452    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1375    2.8733    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4194    3.2923    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7032    2.8826    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2702    2.8986    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  2  4  2  0     0  0
  5  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  5  9  2  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
  3  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
  1  6  1  0     0  0
 21 22  2  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
  5  7  1  0     0  0
 23 24  2  0     0  0
  7 14  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
 11 12  1  0     0  0
 19 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.49485002168009

><pIC50 value against TTDC00105>
7.79588001734407

$$$$

  SciTegic01161211242D

 25 26  0  0  0  0            999 V2000
    2.2111    0.1709    0.0000 C   0  0
    2.2099   -0.6565    0.0000 C   0  0
    2.9247   -1.0694    0.0000 C   0  0
    3.6412   -0.6560    0.0000 C   0  0
    3.6383    0.1745    0.0000 C   0  0
    2.9229    0.5836    0.0000 C   0  0
    2.9205    1.4086    0.0000 S   0  0
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    4.0972    3.5878    0.0000 C   0  0
    2.2000    1.0042    0.0000 O   0  0
    2.2000    1.8250    0.0000 O   0  0
    2.9264   -1.8922    0.0000 C   0  0
    2.2102   -2.3039    0.0000 C   0  0
    2.2097   -3.1281    0.0000 C   0  0
    2.9246   -3.5416    0.0000 C   0  0
    3.6415   -3.1249    0.0000 C   0  0
    3.6385   -2.3020    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
  7 18  2  0
  8  9  1  0
  7 19  2  0
  4  5  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 20  1  0
  3 20  1  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00105>
6.03621217265444

$$$$

          11280715092D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    6.3167   -2.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7375   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2000   -4.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -3.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6750   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
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    9.4792   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.0042   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13 21  1  0     0  0
 14 22  1  0     0  0
 15 23  1  0     0  0
 16 15  1  0     0  0
 17  6  2  0     0  0
 18  8  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 20  2  0     0  0
 24 19  1  0     0  0
 25 16  1  0     0  0
 26 16  2  0     0  0
 27  6  1  0     0  0
 28 29  2  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 28  1  0     0  0
 32 18  1  0     0  0
 33 18  1  0     0  0
 34 18  1  0     0  0
 35 31  1  0     0  0
 15 24  2  0     0  0
  5 13  1  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00105>
7.24872089601666

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00105>
5.34678748622466

$$$$

          11280715192D 1   1.00000     0.00000     0

 27 27  0     1  0            999 V2000
    6.7917   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5125   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2250   -6.3250    0.0000 C   0  0  2  0  0  0           0  0  0
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    4.6542   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9417   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.8042   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
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 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14 17  1  0     0  0
 15 14  2  0     0  0
 16 10  1  0     0  0
  5 17  1  6     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20  7  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 19  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.65757731917779

><pIC50 value against TTDC00105>
7.79588001734407

$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
   -1.4919    3.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    3.9528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7774    1.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5979   -2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
 21 17  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  6  0  0  0
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 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.68824613894425

><pIC50 value against TTDC00105>
6.85078088734462

$$$$

          11280715342D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    6.8250   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.1042   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5417   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9500   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8250   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
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 23 15  2  0     0  0
 24 14  1  0     0  0
 25 14  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 26  2  0     0  0
 31 28  1  0     0  0
 29 31  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDC00105>
6.2518119729938

$$$$

          11280715202D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    5.8250   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8667   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7875   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2667   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3792   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7875   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7500   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -6.2542    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
  8 14  1  1     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 21  2  0     0  0
 31 24  1  0     0  0
 32 23  2  0     0  0
 33 22  1  0     0  0
 34 31  2  0     0  0
 35 33  2  0     0  0
 34 32  1  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00105>
6.49485002168009

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6 10  1  6     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  2  1  0     0  0
 13  9  2  0     0  0
 14  2  2  0     0  0
 15  8  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18  8  1  0     0  0
 12 19  1  1     0  0
 20 17  1  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 21  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
  3 13  1  0     0  0
 22 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.36653154442041

><pIC50 value against TTDC00105>
6.15490195998574

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
7.11463877996849

$$$$

          11280715052D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 10 17  1  1     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 23  8  1  0     0  0
 24 17  1  0     0  0
 25 12  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
 32 27  2  0     0  0
 33 26  1  0     0  0
 34 32  1  0     0  0
  3 12  1  0     0  0
 25 31  2  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00105>
7.95860731484177

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00104>
9.98296666070122

><pIC50 value against TTDC00105>
9.71896663275227

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    0.4917   -4.8292    0.0000 P   0  0  3  0  0  0           0  0  0
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4875   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    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  7  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 18  1  0     0  0
  5 12  1  6     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15  6  1  0     0  0
 16  1  1  0     0  0
 17  1  1  0     0  0
 18 15  1  0     0  0
 19  8  1  0     0  0
  4 20  1  1     0  0
 21 12  1  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 29  2  0     0  0
 34 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.33254704711005

><pIC50 value against TTDC00105>
6.02136305161553

$$$$

          11280715352D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    4.2542   -2.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5417   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5500   -3.7167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7250   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -4.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -6.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5542   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2750    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.7167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  4  1  0     0  0
 21 22  1  0     0  0
 22 17  2  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 26 27  1  6     0  0
 28 21  1  0     0  0
 29 28  1  0     0  0
  3 30  1  1     0  0
  9 15  1  0     0  0
 26 25  1  0     0  0
 21 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00105>
5.91364016932525

$$$$

          11280715052D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1500   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12 20  1  0     0  0
  5 13  1  1     0  0
  6 14  1  1     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19 22  1  0     0  0
 20 23  2  0     0  0
 21 13  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 17  1  0     0  0
 25 14  1  0     0  0
  8 26  1  1     0  0
 27 16  2  0     0  0
 28 16  1  0     0  0
 29 18  2  0     0  0
 30 18  1  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
 33 30  2  0     0  0
 34 27  1  0     0  0
 35 28  2  0     0  0
 36 29  1  0     0  0
 37 33  1  0     0  0
 38 35  1  0     0  0
 19 12  2  0     0  0
 34 38  2  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00105>
6.60205999132796

$$$$

          11280715192D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    5.6917   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1250   -6.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9792   -5.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.8417   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5542   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -7.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -6.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1250   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3042   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8542   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -9.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -6.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -8.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -8.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5542   -8.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
  3 11  1  6     0  0
  4 12  1  1     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16  8  2  0     0  0
 17 14  1  0     0  0
 18 29  1  0     0  0
 19  8  1  0     0  0
 20 23  1  0     0  0
 21 11  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
  7 27  1  6     0  0
 28 12  1  0     0  0
 29 33  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 32  1  0     0  0
 22 20  2  0     0  0
 17 15  2  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.14266750356873

><pIC50 value against TTDC00105>
8.14266750356873

$$$$

          11280714442D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11 18  1  0     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15 11  1  0     0  0
  6 16  1  1     0  0
 17  4  1  0     0  0
 18 24  2  0     0  0
 19 23  1  0     0  0
 20  5  1  0     0  0
 21 22  1  0     0  0
 22 16  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28 14  1  0     0  0
 29  9  1  0     0  0
 30 17  1  0     0  0
 31 15  1  0     0  0
 32 29  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 11 19  2  0     0  0
 28 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.09151498112135

><pIC50 value against TTDC00105>
5.85387196432176

$$$$

          11280715042D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
   -0.0625    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833    0.6750    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4917    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    0.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0167    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1000    0.3708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6208    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5875    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6333    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1375    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1833   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0958   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    1.7958    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5667    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
 11  9  2  0     0  0
  3 12  1  1     0  0
  5 13  1  6     0  0
 14  4  2  0     0  0
 15  8  2  0     0  0
 16 29  1  0     0  0
 17  8  1  0     0  0
 18 21  2  0     0  0
 19 13  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
  7 25  1  6     0  0
 26 12  1  0     0  0
 27 11  1  0     0  0
 28  9  1  0     0  0
 29 34  1  0     0  0
 30 26  1  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
 33 35  1  0     0  0
 34 32  1  0     0  0
 35 28  2  0     0  0
 20 18  1  0     0  0
 18 16  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.67778070526608

><pIC50 value against TTDC00105>
8.58502665202918

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.6217   -5.7981    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6217   -6.6278    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3363   -7.0403    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0553   -6.6278    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0553   -5.7981    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3363   -5.3811    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6172   -4.9686    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9039   -5.3831    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6149   -4.1436    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1882   -4.9726    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0427   -4.9640    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7612   -5.3695    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4681   -5.7799    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1710   -4.6534    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3581   -6.0893    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4635   -6.5983    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1696   -7.0086    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8795   -6.6015    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8788   -5.7798    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1721   -5.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5936   -7.0147    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3086   -6.6029    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0207   -7.0168    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7352   -6.6056    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7364   -5.7797    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0173   -5.3666    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3058   -5.7801    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3351   -7.8654    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0491   -8.2789    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0480   -9.1039    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3311   -9.5126    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3295  -10.3368    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0440  -10.7512    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7615  -10.3352    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7594   -9.5124    0.0000 C   0  0  0  0  0  0           0  0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  3 28  1  0     0  0
 12 14  2  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 12 15  2  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 13 16  2  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 16 17  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00105>
7.37161106994969

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.06048074738138

><pIC50 value against TTDC00105>
7.55284196865778

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
7.45593195564972

$$$$

          11280715012D 1   1.00000     0.00000     0

 33 32  0     1  0            999 V2000
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
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  3  6  1  6     0  0
  7  2  1  0     0  0
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 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 21  1  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
  7 19  1  1     0  0
 20 12  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 30  1  0     0  0
 24 31  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 33  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 22  1  0     0  0
 32 26  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00105>
7.30102999566398

$$$$

  SciTegic11161115462D

 30 32  0  0  0  0            999 V2000
    6.3821   -6.8045    0.0000 C   0  0
    5.6659   -7.2159    0.0000 C   0  0
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    6.3769   -8.4535    0.0000 O   0  0
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   10.6638   -6.8059    0.0000 C   0  0
   12.8101   -8.0394    0.0000 C   0  0
   12.8110   -8.8644    0.0000 F   0  0
   13.5241   -7.6261    0.0000 F   0  0
   13.5208   -8.4500    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
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 21 22  2  0
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 22 23  1  0
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 13 14  1  0
 23 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00105>
7.2572748686953

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
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    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
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 13 12  2  0     0  0
 14  3  2  0     0  0
  5 15  1  1     0  0
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 31 25  2  0     0  0
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 33 28  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 11 17  2  0     0  0
 31 32  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00105>
7.10237290870956

$$$$

  SciTegic08041117222D

 35 38  0  0  0  0            999 V2000
    0.4459   -9.1000    0.0000 C   0  0
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    1.1579  -10.3333    0.0000 O   0  0
    1.8699   -9.9250    0.0000 C   0  0
    1.8699   -9.1000    0.0000 C   0  0
    1.1579   -8.6833    0.0000 C   0  0
    0.4185   -8.2973    0.0000 C   0  0
   -0.2774   -8.7405    0.0000 N   0  0
    0.3826   -7.4731    0.0000 O   0  0
   -1.0091   -8.3595    0.0000 O   0  0
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  1  6  1  0
 17 18  1  0
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 18 19  2  0
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 17 20  1  0
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 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00105>
7.35654732351381

$$$$

          11280715342D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    4.6625   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2625   -4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1125   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
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    6.8292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  6  1  0     0  0
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  8  5  1  0     0  0
  9  4  1  0     0  0
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 12  2  2  0     0  0
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 15  9  1  0     0  0
 16  9  1  0     0  0
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 39 34  2  0     0  0
 40 33  1  0     0  0
 38 37  1  0     0  0
 39 35  1  0     0  0
 32 40  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.56863623584101

><pIC50 value against TTDC00105>
8

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
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    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
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   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.1792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
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 36 18  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.79317412396815

><pIC50 value against TTDC00105>
6.35457773065091

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.8167   -3.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1042   -3.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5792   -4.5375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7542   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375   -5.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -5.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9292   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5625   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7375   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 16 18  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
9

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 27  0     1  0            999 V2000
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
  6 16  1  1     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 18  2  0     0  0
 26 19  1  0     0  0
 27 26  2  0     0  0
 27 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00105>
7.09691001300806

$$$$

          11280715032D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
   -0.6583   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -1.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3792   -1.3917    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6958   -1.4125    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.2208   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9000   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7333   -1.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -1.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7750   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    0.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5250   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13 25  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 19  2  0     0  0
 17 10  1  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
  5 23  1  6     0  0
 24  9  1  0     0  0
 25 30  1  0     0  0
 26 15  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 31  1  0     0  0
 31 29  1  0     0  0
 18 16  1  0     0  0
 13 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDC00105>
8.58502665202918

$$$$

          05270816392D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    0.8175   -1.1719    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8133   -1.9977    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5225   -2.4119    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5308   -0.7603    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4483   -2.4441    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6225   -2.4441    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3654   -1.6592    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0354   -1.1719    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7010   -1.6592    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0366   -0.3461    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3221    0.0679    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3233    0.8937    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6063   -0.3440    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6099   -1.1731    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1018   -1.5848    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8195   -0.3476    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1032    0.0687    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2355   -2.8235    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1078   -3.1261    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9353   -1.6967    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2459   -1.1734    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5310    0.0655    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2463    0.4782    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2336   -3.6478    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9425   -4.0593    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6579   -3.6511    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6598   -2.8268    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9463   -2.4107    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3694   -4.0664    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3651   -4.8933    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0779   -5.3087    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7955   -4.8984    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7959   -4.0683    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0825   -3.6566    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5085   -5.3075    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2227   -5.7221    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5112   -3.6555    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0744   -6.1345    0.0000 C   0  0  0  0  0  0           0  0  0
  3 19  2  0     0  0
  8 10  1  6     0  0
  3 20  2  0     0  0
  1  2  1  0     0  0
  4 21  2  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  1  4  1  0     0  0
 22 23  1  0     0  0
 18 24  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 18 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
 29 30  2  0     0  0
  8  9  1  0     0  0
 30 31  1  0     0  0
 13 17  1  0     0  0
 31 32  2  0     0  0
 14 15  1  0     0  0
 32 33  1  0     0  0
 15  1  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 26 29  1  0     0  0
  1 16  1  0     0  0
 16 17  1  0     0  0
 35 36  3  0     0  0
 32 35  1  0     0  0
  9  5  1  0     0  0
 33 37  1  0     0  0
  3 18  1  0     0  0
 31 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.89962945488244

><pIC50 value against TTDC00105>
6.12147820449879

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   10.2667   -4.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4625   -4.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8792   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1000   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -2.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2417   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8250   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9792   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.3167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.1917   -0.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8250   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1125   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  7  2  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8 13  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11 19  1  0     0  0
 12 11  1  0     0  0
 13  9  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 24  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 25  2  0     0  0
 20 22  1  0     0  0
 21  5  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 26  2  0     0  0
 25 26  1  0     0  0
 26 32  1  0     0  0
 27 20  1  0     0  0
 28 15  1  0     0  0
 29  8  1  0     0  0
 30 29  1  0     0  0
 31  7  1  0     0  0
 32 33  1  0     0  0
 33 30  1  0     0  0
 34 35  1  0     0  0
 35 31  2  0     0  0
  3  5  1  0     0  0
 21 34  2  0     0  0
 16 11  2  0     0  0
 23 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00105>
8.36653154442041

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
5.83120797968582

><pIC50 value against TTDC00105>
5.30102999566398

$$$$

  CDK    6/4/10,11:42

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

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00105>
5.11350927482752

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00105>
7.39794000867204

$$$$

          11280715342D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    0.7750  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -10.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -10.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2917  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3458  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -11.4542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3000  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8167  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7750   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833  -11.4542    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.3458   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.8583  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.7750   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2625   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.2542  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -7.2542    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13 19  2  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17 13  1  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 22  2  0     0  0
 22 30  1  0     0  0
 23 16  1  0     0  0
 24 25  1  0     0  0
  8 25  1  1     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28  7  1  0     0  0
  9 29  1  6     0  0
 30 24  1  0     0  0
 31 15  1  0     0  0
 32 15  2  0     0  0
 33 17  2  0     0  0
 34 17  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 34  2  0     0  0
 38 31  2  0     0  0
 39 35  2  0     0  0
 40 37  1  0     0  0
 38 39  1  0     0  0
 18 13  1  0     0  0
 36 40  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.46852108295774

><pIC50 value against TTDC00105>
8.58502665202918

$$$$

          05270816392D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -1.3511   -0.0626    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3511   -0.8883    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6385   -1.2969    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0741   -0.8883    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0741   -0.0626    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6385    0.3545    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0674    0.3482    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0698    1.1739    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0768    2.0017    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0668   -1.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7922   -0.4807    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.8988    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7983    0.3450    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5163    0.7526    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7781   -2.1332    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3586   -2.8441    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1843   -1.4137    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4888   -2.5438    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4857   -3.3656    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1956   -3.7763    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9075   -3.3660    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9052   -2.5410    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1948   -2.1342    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6230   -3.7782    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3377   -3.3646    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0494   -3.7786    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7635   -3.3657    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7632   -2.5391    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0427   -2.1272    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3315   -2.5423    0.0000 C   0  0  0  0  0  0           0  0  0
 10 15  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 15 17  2  0     0  0
  1  6  1  0     0  0
 15 18  1  0     0  0
  8  9  3  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  4 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  4 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  4  5  1  0     0  0
 21 24  1  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 11 13  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  1  7  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00105>
8.82390874094432

$$$$

  CDK    9/16/09,9:41

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.3049   -5.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882   -5.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -6.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3558   -5.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7664   -6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5907   -6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0053   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5897   -5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8304   -5.8103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551   -5.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310   -6.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8302   -4.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0664   -5.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914   -5.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6525   -4.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0637   -3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8275   -4.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3053   -5.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631   -5.7981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.3026   -4.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276   -4.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0 
  6  1  1  0  0  0  0 
 10 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 15  2  0  0  0  0 
  7  8  2  0  0  0  0 
 13 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 19  1  6  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 18 22  2  0  0  0  0 
  5  6  2  0  0  0  0 
  2 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 18 24  1  0  0  0  0 
 12  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

          11280715422D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -1.5625    1.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5625    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9833    1.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458    2.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9833    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8458    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8583    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417    2.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042    0.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -2.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  2  2  0     0  0
 13  9  1  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 23  1  0     0  0
 21 26  2  0     0  0
 22 16  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 17  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 27  2  0     0  0
 30 25  2  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 33 31  2  0     0  0
 34 33  1  0     0  0
 13  8  1  0     0  0
  7  4  1  0     0  0
 20 24  2  0     0  0
 21 29  1  0     0  0
 34 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00105>
6.95860731484177

$$$$

          11280715342D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    7.1875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9042   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3125   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1875   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6292   -4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4292   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -3.5917    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  1  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15 13  1  0     0  0
 16 22  1  0     0  0
 17 18  1  0     0  0
  8 18  1  1     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
 30 32  1  0     0  0
 28 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00105>
7.72124639904717

$$$$

          11280715132D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    3.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9042   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3375   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6 25  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
  3 10  1  6     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13 30  1  0     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16 20  2  0     0  0
 17 32  1  0     0  0
 18 16  1  0     0  0
 19 22  2  0     0  0
 20 23  1  0     0  0
 21 15  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 10  1  0     0  0
 25 36  1  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
  7 29  1  1     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 14  1  0     0  0
 34 24  1  0     0  0
 35 24  1  0     0  0
 36 37  1  0     0  0
 37 33  1  0     0  0
 38 35  1  0     0  0
 39 34  1  0     0  0
 40 38  1  0     0  0
 19 16  1  0     0  0
 39 40  1  0     0  0
 31 13  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.5228787452803

><pIC50 value against TTDC00105>
8.62160209905186

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  6     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 10  2  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 11 17  1  1     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 19  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27 24  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
 32 28  1  0     0  0
  6 12  1  0     0  0
 25 31  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00105>
6.69897000433602

$$$$

  CDK    9/16/09,9:57

 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.8681  -24.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693  -25.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544  -25.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380  -25.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409  -24.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562  -24.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279  -24.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119  -24.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122  -25.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970  -25.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831  -25.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889  -24.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046  -24.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335  -25.6753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458  -26.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445  -24.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759  -26.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607  -25.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748  -26.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897  -25.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739  -26.9139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037  -26.0904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 14 17  2  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00105>
5

$$$$

          11280714562D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    1.9167   -3.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6375   -3.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3500   -3.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0667   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4917   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -5.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.1250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10 17  2  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 21  2  0     0  0
 17 22  1  0     0  0
 18 20  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 23  1  0     0  0
 22 23  2  0     0  0
 23 29  1  0     0  0
 24 28  1  0     0  0
 25 11  1  0     0  0
 26 18  1  0     0  0
 27  8  1  0     0  0
 28 12  1  0     0  0
 29 24  1  0     0  0
 30 15  2  0     0  0
 31 15  1  0     0  0
 32 26  1  0     0  0
 33 27  1  0     0  0
 34 27  1  0     0  0
 35 31  2  0     0  0
 36 30  1  0     0  0
 37 35  1  0     0  0
  3 38  1  6     0  0
 18 19  2  0     0  0
 10 16  1  0     0  0
 37 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00105>
7.69897000433602

$$$$

  SciTegic08171211412D

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00105>
5.69897000433602

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    4.0667   -3.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8917   -3.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3000   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -3.4375    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.2917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
  3 13  1  6     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19 20  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
  8 15  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00105>
8.09691001300806

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
  3 12  1  1     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 12  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 28 27  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00105>
6.39794000867204

$$$$

          08180812482D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   20.1361   -9.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1349  -10.5982    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8497  -11.0110    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5662  -10.5977    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5633   -9.7672    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8479   -9.3580    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2762   -9.3520    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9918   -9.7618    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9917  -10.5861    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7751  -10.8449    0.0000 O   0  0  0  0  0  0           0  0  0
   23.7814   -9.5100    0.0000 C   0  0  0  0  0  0           0  0  0
   24.2613  -10.1789    0.0000 C   0  0  0  0  0  0           0  0  0
   25.0785  -10.0970    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4170   -9.3468    0.0000 C   0  0  0  0  0  0           0  0  0
   24.9320   -8.6777    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1165   -8.7630    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4201  -11.0101    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7060  -10.5970    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4195  -11.8351    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7066   -9.7720    0.0000 C   0  0  2  0  0  0           0  0  0
   19.3752   -9.2855    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1208   -8.5007    0.0000 N   0  0  0  0  0  0           0  0  0
   18.2958   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0399   -9.2852    0.0000 C   0  0  2  0  0  0           0  0  0
   17.2155   -9.3166    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7761   -8.6184    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8306  -10.0463    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9517   -8.6499    0.0000 O   0  0  0  0  0  0           0  0  0
   22.3230  -11.0694    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
  2 17  1  0     0  0
  8  9  2  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 20 18  1  1     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  5  6  2  0     0  0
 24 25  1  1     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 25 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  1  2  2  0     0  0
  9 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.86423148543218

><pIC50 value against TTDC00105>
6.20273245916928

$$$$

  SciTegic01161211242D

 83 84  0  0  0  0            999 V2000
   -4.7792   -1.3250    0.0000 N   0  0
   -4.0667   -0.9083    0.0000 C   0  0  1  0  0  0
   -4.0713   -0.0833    0.0000 C   0  0
   -3.3499   -1.3169    0.0000 C   0  0
   -3.3591    0.3331    0.0000 C   0  0
   -4.7880    0.3252    0.0000 C   0  0
   -5.4959   -0.9165    0.0000 C   0  0
   -4.7746   -2.1500    0.0000 C   0  0
   -2.6377   -0.9004    0.0000 O   0  0
   -3.3453   -2.1418    0.0000 O   0  0
   -1.9210   -1.3089    0.0000 C   0  0  2  0  0  0
   -1.2088   -0.8924    0.0000 C   0  0
   -0.4921   -1.3009    0.0000 O   0  0
   -1.2134   -0.0674    0.0000 O   0  0
   -1.9164   -2.1339    0.0000 C   0  0
   -2.6286   -2.5504    0.0000 C   0  0
   -1.1996   -2.5424    0.0000 C   0  0
    0.2201   -0.8845    0.0000 C   0  0  1  0  0  0
    0.9368   -1.2930    0.0000 C   0  0
    0.2155   -0.0595    0.0000 C   0  0
    0.9277    0.3570    0.0000 C   0  0
   -0.5013    0.3490    0.0000 C   0  0
    0.9414   -2.1180    0.0000 O   0  0
    1.6490   -0.8765    0.0000 N   0  0
    2.3658   -1.2850    0.0000 C   0  0  2  0  0  0
    3.0779   -0.8686    0.0000 C   0  0
    2.3704   -2.1100    0.0000 C   0  0
    3.0792   -2.5208    0.0000 C   0  0
    3.0778   -3.3458    0.0000 C   0  0
    3.7947   -1.2771    0.0000 N   0  0
    3.0733   -0.0436    0.0000 O   0  0
    3.7993   -2.1021    0.0000 C   0  0
    4.5069   -0.8606    0.0000 C   0  0  2  0  0  0
    5.2236   -1.2691    0.0000 C   0  0
    4.5023   -0.0356    0.0000 C   0  0
    5.2144    0.3808    0.0000 C   0  0
    5.2098    1.2058    0.0000 N   0  0
    5.9312   -0.0277    0.0000 O   0  0
    5.2282   -2.0941    0.0000 O   0  0
    5.9358   -0.8527    0.0000 N   0  0
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    8.0814   -1.2532    0.0000 C   0  0
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    8.7936   -0.8368    0.0000 C   0  0
    9.5104   -1.2453    0.0000 N   0  0
    8.7890   -0.0118    0.0000 O   0  0
   10.2225   -0.8288    0.0000 C   0  0  2  0  0  0
   10.9393   -1.2373    0.0000 C   0  0
   10.2179   -0.0038    0.0000 C   0  0  2  0  0  0
   10.9301    0.4127    0.0000 O   0  0
    9.5012    0.4047    0.0000 C   0  0
   10.9439   -2.0623    0.0000 O   0  0
   11.6515   -0.8208    0.0000 N   0  0
   12.3682   -1.2294    0.0000 C   0  0  2  0  0  0
   13.0804   -0.8129    0.0000 C   0  0
   13.7971   -1.2214    0.0000 N   0  0
   13.0758    0.0121    0.0000 O   0  0
   13.8017   -2.0464    0.0000 C   0  0
   14.5093   -0.8049    0.0000 C   0  0  1  0  0  0
   15.2260   -1.2135    0.0000 C   0  0
   14.5050    0.0214    0.0000 C   0  0
   14.0938    0.7366    0.0000 C   0  0
   14.5102    1.4489    0.0000 C   0  0
   14.0997    2.1636    0.0000 C   0  0
   13.2738    2.1656    0.0000 C   0  0
   12.8602    1.4469    0.0000 C   0  0
   13.2730    0.7351    0.0000 C   0  0
   15.2306   -2.0384    0.0000 O   0  0
   15.9382   -0.7970    0.0000 N   0  0
   16.6916   -1.1310    0.0000 C   0  0  1  0  0  0
   17.2403   -0.5149    0.0000 C   0  0
   16.8238    0.1973    0.0000 C   0  0
   16.0178    0.0212    0.0000 C   0  0
   16.8660   -1.9374    0.0000 C   0  0
   16.2549   -2.4916    0.0000 O   0  0
   17.6516   -2.1896    0.0000 O   0  0
   18.2627   -1.6354    0.0000 C   0  0
   12.3728   -2.0543    0.0000 C   0  0
 41 42  1  0
  9 11  1  0
 41 43  1  6
 20 22  1  0
 43 44  1  0
  3  6  1  0
 44 45  1  0
 44 48  1  0
 19 23  2  0
 42 46  1  0
 11 12  1  0
 42 47  1  1
 19 24  1  0
  1  2  1  0
 46 49  1  0
 24 25  1  0
 49 50  1  0
 12 13  1  0
 49 51  2  0
 25 26  1  0
 52 50  1  1
  1  7  1  0
 52 53  1  0
 25 27  1  6
 52 54  1  0
 12 14  2  0
 54 55  1  1
 27 28  1  0
 54 56  1  0
 28 32  1  0
 53 57  2  0
  2  4  1  0
 53 58  1  0
 28 29  1  0
 58 59  1  0
 11 15  1  6
 59 60  1  0
 26 30  1  0
 60 61  1  0
  1  8  1  0
 60 62  2  0
 26 31  2  0
 61 63  1  0
 15 16  1  0
 61 64  1  0
 64 65  1  0
 30 33  1  0
 64 66  1  6
 15 17  1  0
 66 67  1  0
 33 34  1  0
 67 68  2  0
  4  9  1  0
 68 69  1  0
 33 35  1  1
 69 70  2  0
 13 18  1  0
 70 71  1  0
 35 36  1  0
 71 72  2  0
 72 67  1  0
  3  5  1  0
 65 73  2  0
 36 37  1  0
 65 74  1  0
 74 75  1  0
 18 19  1  0
 36 38  2  0
  4 10  2  0
 34 39  2  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 74  1  0
 18 20  1  6
 75 79  1  1
 34 40  1  0
 79 80  2  0
  2  3  1  1
 79 81  1  0
 40 41  1  0
 81 82  1  0
 20 21  1  0
 59 83  1  6
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00105>
5.30102999566398

$$$$

          11280714442D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    6.8500   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5625   -7.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -8.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9917   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -7.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -9.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7042   -7.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8417   -9.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9917   -7.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -6.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -8.3792    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.1292   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -6.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667  -10.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -7.9667    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 11  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 15 10  1  6     0  0
 11 19  1  1     0  0
 12  1  1  0     0  0
 13 11  1  0     0  0
  6 14  1  6     0  0
 15 13  1  0     0  0
 16  4  2  0     0  0
 17  7  2  0     0  0
 18 10  2  0     0  0
 19 25  1  0     0  0
 20  7  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 10  1  0     0  0
 24 26  1  0     0  0
 25 24  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28  8  1  0     0  0
 29  9  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 20  1  0     0  0
 35 33  1  0     0  0
 36 35  1  0     0  0
 37 29  2  0     0  0
 38 28  2  0     0  0
 39 36  1  0     0  0
  8  9  2  0     0  0
 27 24  2  0     0  0
 38 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

          11280715012D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    4.0500   -0.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3292   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6125   -0.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9000   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -1.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1917    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125   -4.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4750   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3250   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 16  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12 22  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  4  1  0     0  0
 22 27  1  0     0  0
 23 12  1  0     0  0
 24 26  2  0     0  0
 25 17  2  0     0  0
 26 18  1  0     0  0
 27 20  1  0     0  0
 28 19  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
 15  9  1  0     0  0
 28 22  1  0     0  0
 24 25  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00105>
6.10623823794206

$$$$

  SciTegic11161111432D

 36 39  0  0  0  0            999 V2000
   -3.8292   -4.0708    0.0000 O   0  0
   -3.1125   -3.6625    0.0000 S   0  0
   -3.8245   -3.2460    0.0000 O   0  0
   -3.1465   -2.0517    0.0000 C   0  0
   -2.4056   -2.4204    0.0000 C   0  0  1  0  0  0
   -1.7196   -1.9653    0.0000 C   0  0
   -0.0280   -3.2645    0.0000 N   0  0
   -0.8449   -3.1464    0.0000 C   0  0
   -0.9788   -2.3339    0.0000 C   0  0
   -0.2518   -1.9511    0.0000 C   0  0
   -0.0427   -1.1524    0.0000 C   0  0
    0.7503   -0.9297    0.0000 C   0  0
    1.3383   -1.5060    0.0000 C   0  0
    1.1332   -2.3051    0.0000 C   0  0
    0.3403   -2.5279    0.0000 C   0  0
   -2.3991   -3.2439    0.0000 N   0  0
   -3.0694   -4.4882    0.0000 C   0  0
   -3.7102   -5.0083    0.0000 C   0  0
   -3.4192   -5.7753    0.0000 C   0  0
   -2.5930   -5.7380    0.0000 C   0  0
   -2.3777   -4.9400    0.0000 S   0  0
   -2.0764   -6.3764    0.0000 C   0  0
   -1.5585   -7.0207    0.0000 C   0  0
   -1.0384   -7.6614    0.0000 C   0  0
   -1.3394   -8.4289    0.0000 C   0  0
   -0.8215   -9.0730    0.0000 C   0  0
   -0.0060   -8.9476    0.0000 C   0  0
    0.2916   -8.1779    0.0000 C   0  0
   -0.2263   -7.5337    0.0000 C   0  0
    0.5107   -9.5860    0.0000 C   0  0
    1.3262   -9.4605    0.0000 C   0  0
    1.8406  -10.1025    0.0000 C   0  0
    2.6555   -9.9766    0.0000 C   0  0
   -3.1975   -1.2283    0.0000 N   0  0
   -3.8341   -2.5076    0.0000 O   0  0
   -2.5099   -0.7724    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 15  1  0
 10 15  2  0
  6  9  1  0
  2 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 17 21  1  0
  2 17  1  0
 22 23  3  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 27 30  1  0
 23 24  1  0
 20 22  1  0
  5 16  1  1
  4  5  1  0
  4 34  1  0
  2  1  2  0
  4 35  2  0
  3  2  2  0
 34 36  1  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00105>
7.03151705144607

$$$$

          11280714552D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.6417   -4.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -5.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -5.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -7.7042    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  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 17  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 21  1  0     0  0
 13 15  1  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.56863623584101

><pIC50 value against TTDC00105>
5.48148606012211

$$$$

          11280715022D 1   1.00000     0.00000     0

 28 28  0     1  0            999 V2000
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
  6 16  1  1     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 18  2  0     0  0
 28 26  2  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.39794000867204

$$$$

          11280715022D 1   1.00000     0.00000     0

 35 35  0     1  0            999 V2000
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
  6 16  1  1     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 28  1  0     0  0
 23 31  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 20  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 21  1  0     0  0
 33 18  2  0     0  0
 34 19  1  0     0  0
 35 34  2  0     0  0
 35 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00105>
7.09691001300806

$$$$

          11280715082D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    1.4167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -3.0792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0125   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.6667    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7250   -2.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4167   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4167    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    1.8583    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.8417    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
  8 14  1  1     0  0
 15 17  2  0     0  0
 16  6  1  0     0  0
 17 21  1  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 20  1  0     0  0
 22 27  1  0     0  0
 23 13  1  0     0  0
 24 22  2  0     0  0
 25  9  1  0     0  0
 26 19  1  0     0  0
 27 21  2  0     0  0
 28 16  1  0     0  0
 29 16  2  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 34  2  0     0  0
 15 24  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.21467016498923

><pIC50 value against TTDC00105>
5.74472749489669

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
    5.4417   -3.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7292   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2042   -5.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3792   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9250   -5.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -5.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0417   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
  3 10  1  6     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 12  1  0     0  0
 22 20  2  0     0  0
 23 20  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
7.85387196432176

$$$$

          11280715072D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
10.698970004336

><pIC50 value against TTDC00105>
8.86012091359876

$$$$

  Mrv0541 04051115152D          

 35 38  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00105>
7.72124639904717

$$$$

          11280715072D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
8.19382002601611

><pIC50 value against TTDC00105>
6.02136305161553

$$$$

          11280714442D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
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 27 15  1  0     0  0
 28 15  2  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 33  2  0     0  0
 35 34  1  0     0  0
 19 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDC00105>
7.16749108729376

$$$$

  Mrv0541 04051115152D          

 27 28  0  0  0  0            999 V2000
   -1.5220   -1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -2.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280    2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -2.3486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5140   -2.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -0.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -3.7211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3655   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1905   -0.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1095    1.9774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3655    3.4064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    1.9774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
 19  4  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  5 27  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 14  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDC00105>
7.74472749489669

$$$$

          11280714452D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    3.6250   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6250   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -6.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.4792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.1875   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.9250    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.0500   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.1792   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25  7  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 10 16  1  0     0  0
 23 21  2  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00105>
5.74232142513082

$$$$

          11280714482D 1   1.00000     0.00000     0

 24 26  0     1  0            999 V2000
    3.6500    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -0.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0625    0.0708    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3375   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.1792    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -3.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6167   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.1917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  3  5  1  6     0  0
  6  4  1  0     0  0
  4  7  1  6     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 17  2  0     0  0
 15 11  1  0     0  0
 16 23  2  0     0  0
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 21 15  1  0     0  0
 22 15  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
  3  6  1  0     0  0
 18 14  1  0     0  0
 24 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.4089353929735

><pIC50 value against TTDC00105>
6.15490195998574

$$$$

  SciTegic01161211243D

 26 27  0  0  0  0            999 V2000
   13.3496  -21.7064    0.0000 C   0  0
   13.3482  -22.5340    0.0000 C   0  0
   14.0612  -22.9468    0.0000 C   0  0
   14.7805  -22.5335    0.0000 C   0  0
   14.7773  -21.7024    0.0000 C   0  0
   14.0593  -21.2935    0.0000 C   0  0
   14.0553  -20.4686    0.0000 S   0  0
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   14.8803  -20.4628    0.0000 O   0  0
   13.2304  -20.4786    0.0000 O   0  0
   14.7584  -19.2203    0.0000 C   0  0
   15.4766  -19.6263    0.0000 C   0  0
   16.1873  -19.2072    0.0000 N   0  0
   15.4842  -20.4512    0.0000 O   0  0
   16.9055  -19.6131    0.0000 O   0  0
   13.3295  -19.2334    0.0000 O   0  0
   13.3219  -18.4085    0.0000 C   0  0
   12.6038  -18.0025    0.0000 C   0  0
   14.0326  -17.9894    0.0000 C   0  0
   14.0598  -23.7718    0.0000 O   0  0
   13.3447  -24.1832    0.0000 C   0  0
   12.6340  -23.7652    0.0000 C   0  0
   11.9193  -24.1758    0.0000 C   0  0
   11.9176  -25.0017    0.0000 C   0  0
   12.6363  -25.4152    0.0000 C   0  0
   13.3481  -25.0022    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
  8 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  1  0
  7  9  2  0
 17 19  1  0
  4  5  1  0
  3 20  1  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
  8 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00105>
5.92081875395237

$$$$

          11280715342D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    0.7750  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2625  -10.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -10.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8167  -10.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2542   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -11.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7750   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7750   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833  -11.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8167   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -7.2500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2542   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.8542  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 16  2  0     0  0
  8 11  2  0     0  0
  9 14  1  0     0  0
  5 10  1  6     0  0
 11 23  1  0     0  0
 12  4  1  0     0  0
 13  1  2  0     0  0
 14 12  1  0     0  0
 15  4  2  0     0  0
 16 24  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  9  2  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  7  1  0     0  0
 23 24  2  0     0  0
 24 31  1  0     0  0
 25 21  1  0     0  0
 26 27  1  0     0  0
 12 27  1  1     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 26  1  0     0  0
 32 17  1  0     0  0
 33 17  2  0     0  0
 34 18  2  0     0  0
 35 18  1  0     0  0
 36 20  2  0     0  0
 37 20  1  0     0  0
 38 33  1  0     0  0
 39 36  1  0     0  0
 40 37  2  0     0  0
 41 34  1  0     0  0
 42 35  2  0     0  0
 43 32  2  0     0  0
 44 42  1  0     0  0
 45 38  2  0     0  0
 46 40  1  0     0  0
 41 44  2  0     0  0
 43 45  1  0     0  0
  7  8  1  0     0  0
 39 46  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.38721614328026

><pIC50 value against TTDC00105>
8

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  3  8  1  1     0  0
  9 15  1  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  4  1  0     0  0
 19 20  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 14  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00105>
8.15490195998574

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -1.6375   -1.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6458   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.5167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1833   -2.0250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4750   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6708   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0750   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.2917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2458   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500    1.8250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.7208   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  6     0  0
  7  9  1  1     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14 18  1  0     0  0
 15 14  1  0     0  0
 16  9  2  0     0  0
 17 13  1  0     0  0
 18 28  2  0     0  0
 19 27  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 12 22  1  6     0  0
 23  9  1  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 29  2  0     0  0
 28 29  1  0     0  0
 29 34  1  0     0  0
 30 24  1  0     0  0
 31  4  1  0     0  0
 32  5  1  0     0  0
 33 22  1  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 31  2  0     0  0
  4  5  2  0     0  0
 12 17  1  0     0  0
 35 36  1  0     0  0
 19 14  2  0     0  0
 26 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.13667713987954

><pIC50 value against TTDC00105>
7.34678748622466

$$$$

          11280715332D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    5.4500   -3.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7375   -4.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2042   -4.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3792   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -5.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0042   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -5.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -5.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0417   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5917   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4500   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  3  6  1  6     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 10 16  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 15  1  0     0  0
 21 12  1  0     0  0
 22 16  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 22  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
 17 19  2  0     0  0
 10  6  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
8.22184874961636

$$$$

  CDK    5/12/10,14:52

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.0569   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    0.4003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    0.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038    1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -0.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -1.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -0.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 13 21  1  0  0  0  0 
 12 13  2  0  0  0  0 
 16 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.13667713987954

><pIC50 value against TTDC00105>
5.2518119729938

$$$$

          11280715092D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    6.0667   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -2.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9667   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -4.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0042   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.2917    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 12  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 19  1  0     0  0
 12 20  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27  2  1  0     0  0
 28 30  1  0     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 28  1  0     0  0
 32 34  1  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 36 32  1  0     0  0
 22 14  1  0     0  0
  4 11  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.04575749056067

><pIC50 value against TTDC00105>
7.15739076038944

$$$$

          11280715092D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    6.0542   -2.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -4.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4542   -4.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -2.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4042   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -2.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13 20  1  0     0  0
 14 21  1  0     0  0
 15 22  1  0     0  0
 16 15  1  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 35  1  0     0  0
 25 16  2  0     0  0
 26 16  1  0     0  0
 27  7  1  0     0  0
 28 29  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31  6  1  0     0  0
 32  6  1  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 23 15  2  0     0  0
 13  5  1  0     0  0
 30 28  2  0     0  0
 24 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00105>
6.65560772631489

$$$$

          11280715062D 1   1.00000     0.00000     0

 22 21  0     1  0            999 V2000
    3.6542   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0875   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.0042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0875   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0875   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0875   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417    0.2333    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  3  7  1  1     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
  5 11  1  1     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30980391997149

><pIC50 value against TTDC00105>
6.79588001734407

$$$$

          11280715012D 1   1.00000     0.00000     0

 30 30  0     1  0            999 V2000
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
  6 16  1  1     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 26  1  0     0  0
 24 20  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 21  1  0     0  0
 28 19  1  0     0  0
 29 18  2  0     0  0
 30 28  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.52287874528034

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -2.2167    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 15  2  0     0  0
 10  4  2  0     0  0
 11  8  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
  3 16  1  1     0  0
 17  4  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20  8  1  0     0  0
 21 20  2  0     0  0
 22 21  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
  9 14  1  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.27164621797877

><pIC50 value against TTDC00105>
6.53760200210104

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDC00105>
5.04095860767891

$$$$

          11280715092D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    4.0000    0.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4167    0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000    0.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8792   -1.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8750   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1500   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -0.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4000   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5750    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875    2.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 19  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27 29  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 22 14  1  0     0  0
 12  4  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00105>
6.18243463044022

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750   -8.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 12  1  0     0  0
 16  4  2  0     0  0
  3 17  1  1     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20  5  1  0     0  0
 21  8  1  0     0  0
 22 28  1  0     0  0
 23 19  1  0     0  0
 24  6  1  0     0  0
 25 29  1  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28 20  2  0     0  0
 29 21  2  0     0  0
 30 17  1  0     0  0
 31 15  1  0     0  0
 32 15  1  0     0  0
 33 30  1  0     0  0
 34 30  1  0     0  0
 35 26  1  0     0  0
 36 27  1  0     0  0
 37 36  1  0     0  0
  9 22  2  0     0  0
 25 12  2  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00105>
7.22184874961636

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 34  0     1  0            999 V2000
    3.5792   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8500   -3.1292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0208   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3000   -3.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -2.7042    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7375   -2.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4125   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -4.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  9  7  1  6     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
  8 17  1  1     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 14  2  0     0  0
 21 17  1  0     0  0
 22 25  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 28  1  0     0  0
 26 30  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 21  1  0     0  0
 30 29  1  0     0  0
 31 22  1  0     0  0
 32 19  2  0     0  0
 33 20  1  0     0  0
 34 33  2  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.2518119729938

><pIC50 value against TTDC00105>
6.07058107428571

$$$$

          11280714442D 1   1.00000     0.00000     0

 41 42  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9667   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6792   -2.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2542   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
 12  6  1  6     0  0
  7  2  1  0     0  0
  8 20  1  0     0  0
  9  7  1  0     0  0
  4 10  1  6     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13  3  2  0     0  0
 14 15  1  0     0  0
 15 25  2  0     0  0
 16  2  2  0     0  0
 17  5  2  0     0  0
 18  6  2  0     0  0
 19 21  1  0     0  0
 20 22  2  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
  7 23  1  1     0  0
 24  5  1  0     0  0
 25 31  1  0     0  0
 26 30  2  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
 29 23  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32 10  1  0     0  0
 33 10  1  0     0  0
 34 10  1  0     0  0
 35 11  1  0     0  0
 36 11  1  0     0  0
 37 12  1  0     0  0
 38 24  1  0     0  0
 39 37  1  0     0  0
 40 39  1  0     0  0
 41 40  1  0     0  0
 15 26  1  0     0  0
  8 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00105>
7.39794000867204

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.3542   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7500   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6292   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 10 17  1  1     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22  8  1  0     0  0
 23 17  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 29  1  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
  4 12  1  0     0  0
 24 30  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDC00105>
7.3767507096021

$$$$

          11280715292D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    3.3917   -5.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3875   -6.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6375   -6.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -7.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3917   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -8.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9917   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2542   -6.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.1417    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.5750   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 20  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 15 17  2  0     0  0
 21  9  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.16749108729376

><pIC50 value against TTDC00105>
8

$$$$

          11280715012D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    3.6750   -1.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9542   -0.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375   -1.2500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5250   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -2.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8167   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5250   -0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1000   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -3.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9500    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625    1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 16  2  0     0  0
 10  9  1  0     0  0
 11 22  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  4  1  0     0  0
 22 27  1  0     0  0
 23 26  2  0     0  0
 24 11  1  0     0  0
 25 17  2  0     0  0
 26 18  1  0     0  0
 27 20  1  0     0  0
 28 19  1  0     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 31  2  0     0  0
 34 30  1  0     0  0
 35 33  1  0     0  0
 15  9  1  0     0  0
 28 22  1  0     0  0
 23 25  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00105>
5.87289520163519

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    4.9875   -3.7167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8167   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -3.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0417   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4625   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4625   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8125   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7417   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
  3 10  1  6     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 14  1  0     0  0
 14 16  2  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 20 10  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 24  2  0     0  0
 14 15  1  0     0  0
 25 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8.39794000867204

$$$$

          11280715162D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    2.5042   -5.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6917   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -6.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2292   -7.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9167   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -4.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1417   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -6.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4375   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 11  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12 17  1  0     0  0
 13  7  2  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17 25  2  0     0  0
 18 24  1  0     0  0
 19 14  1  0     0  0
 20  4  1  0     0  0
 21 19  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 15  1  0     0  0
 27 16  1  0     0  0
 28 16  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 29  2  0     0  0
  4  5  1  0     0  0
 18 12  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.44369749923271

><pIC50 value against TTDC00105>
7.14874165128093

$$$$

          11280715052D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9667   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9 18  2  0     0  0
  3 10  1  1     0  0
 11  4  2  0     0  0
  5 12  1  1     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 10  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22 15  1  0     0  0
 23 12  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 14  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 25  2  0     0  0
 30 24  1  0     0  0
 31 29  1  0     0  0
 17  9  1  0     0  0
 30 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00105>
6.85387196432176

$$$$

          11280715122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00105>
8.10790539730952

$$$$

          11280714562D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12  3  2  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 19  2  0     0  0
 18  5  1  0     0  0
 19 16  1  0     0  0
 20 15  2  0     0  0
 21 17  1  0     0  0
  8 13  1  0     0  0
 17 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00105>
8

$$$$

          11280715212D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.81247927916354

><pIC50 value against TTDC00105>
7.2518119729938

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    2.7292   -1.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7292   -2.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2417   -2.5500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6750   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -3.3875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23 20  1  0     0  0
 16 17  2  0     0  0
  9  5  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDC00105>
9.15490195998574

$$$$

          11280715082D 1   1.00000     0.00000     0

 42 43  0     1  0            999 V2000
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -4.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10 18  1  0     0  0
  3 11  1  6     0  0
 12  4  2  0     0  0
 13  6  2  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18 15  1  0     0  0
 19 32  1  0     0  0
 20 30  1  0     0  0
 21 24  2  0     0  0
 22 16  1  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 11  1  0     0  0
 28 29  1  0     0  0
  7 29  1  1     0  0
 30 28  1  0     0  0
 31 17  1  0     0  0
 32 38  1  0     0  0
 33 19  1  0     0  0
 34 19  1  0     0  0
 35 21  1  0     0  0
 36 27  1  0     0  0
 37 27  1  0     0  0
 38 39  1  0     0  0
 39 31  1  0     0  0
 40 37  1  0     0  0
 41 36  1  0     0  0
 42 40  1  0     0  0
 21 23  1  0     0  0
 41 42  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.698970004336

><pIC50 value against TTDC00105>
8.23136189875239

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.1417   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3792   -6.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9625   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7250   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0750   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 12  1  0     0  0
  7  8  1  0     0  0
  8  4  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11 18  2  0     0  0
 12 10  1  0     0  0
 13  5  2  0     0  0
 14  6  1  0     0  0
 15  5  1  0     0  0
 16 11  1  0     0  0
 17 21  2  0     0  0
 18 22  1  0     0  0
 19 14  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 20  2  0     0  0
 23 15  1  0     0  0
 24  4  1  0     0  0
 25  8  1  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28 24  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  7  3  2  0     0  0
 29 25  2  0     0  0
 11 17  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00105>
7.20760831050175

$$$$

          11280715012D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    3.1500   -4.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4292   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4333   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -6.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -6.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.0000   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.2875   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.4292   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8583   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  9  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  4  2  0     0  0
 14 20  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
 19 17  2  0     0  0
 20 18  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23  4  1  0     0  0
 24  6  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28  7  1  0     0  0
 29 32  1  0     0  0
 30 25  1  0     0  0
 31  5  1  0     0  0
 32 28  1  0     0  0
 33 35  1  0     0  0
 34 23  1  0     0  0
 35 34  1  0     0  0
 36 30  1  0     0  0
 37 33  1  0     0  0
 19 14  1  0     0  0
  9 29  1  0     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00105>
6.63827216398241

$$$$

          11280715172D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    2.2542   -3.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6542   -3.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3542   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7083   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.7792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -5.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4917   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8583   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -6.3292    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  2  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21  9  2  0     0  0
 22 23  2  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 29  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 32  1  0     0  0
 29 19  1  0     0  0
 30 15  2  0     0  0
 31 14  1  0     0  0
 32 25  1  0     0  0
 33 13  1  0     0  0
 34 12  2  0     0  0
 35 27  1  0     0  0
 36 28  2  0     0  0
 37 28  1  0     0  0
 38 41  1  0     0  0
 39 40  2  0     0  0
 40 34  1  0     0  0
 41 33  2  0     0  0
 42 37  2  0     0  0
 43 36  1  0     0  0
 44 42  1  0     0  0
 22 24  1  0     0  0
 38 31  2  0     0  0
 39 30  1  0     0  0
 44 43  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
8.95860731484177

$$$$

          11280715332D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    5.6750   -2.7167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8875   -3.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2917   -4.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4792   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4625   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1750   -3.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8292   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -4.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6917   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6125   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 19  2  0     0  0
 19 17  1  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 22  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 18 20  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00105>
7.95860731484177

$$$$

  CDK    9/16/09,9:54

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

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDC00105>
5.41307529185518

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    4.3667   -7.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3542   -8.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042   -8.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3667   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -9.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6417   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -9.8500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9667   -7.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6375   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.8792    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.5417   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2750   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -8.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  3  5  1  6     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  2  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 20  1  0     0  0
 22  7  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 16 13  1  0     0  0
 21 11  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00105>
7.05551732784983

$$$$

          11280715252D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -0.6625   -2.2542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4125   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2583   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -2.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1292   -2.4917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7917   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7917    1.6708    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2125    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8  9  1  6     0  0
  9  1  1  0     0  0
  6 10  1  1     0  0
 11  5  2  0     0  0
  7 12  1  6     0  0
 13 14  3  0     0  0
 14 26  1  0     0  0
 15  3  2  0     0  0
 16 17  1  0     0  0
 17  8  1  0     0  0
 18 19  1  0     0  0
 19 24  1  0     0  0
 20 10  2  0     0  0
 21 12  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 30  2  0     0  0
 25 29  1  0     0  0
 26 31  1  0     0  0
 27 10  1  0     0  0
 28  5  1  0     0  0
 29 21  2  0     0  0
 30 21  1  0     0  0
 31 23  2  0     0  0
 32 22  1  0     0  0
 33 11  1  0     0  0
 34 28  2  0     0  0
 35 34  1  0     0  0
 11  4  1  0     0  0
  7 16  1  0     0  0
 35 33  2  0     0  0
 25 19  2  0     0  0
 32 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -0.6625   -2.2542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4125   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2583   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -2.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7917   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -2.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0500   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7292   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167    1.3625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  8  1  6     0  0
  8  1  1  0     0  0
  6  9  1  1     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15 19  1  0     0  0
 16  9  2  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 29  2  0     0  0
 20 28  1  0     0  0
 21 14  2  0     0  0
 12 22  1  6     0  0
 23  9  1  0     0  0
 24 27  2  0     0  0
 25  5  1  0     0  0
 26 18  2  0     0  0
 27 21  1  0     0  0
 28 30  2  0     0  0
 29 30  1  0     0  0
 30 34  1  0     0  0
 31 24  1  0     0  0
 32 22  1  0     0  0
 33 10  1  0     0  0
 34 32  1  0     0  0
 35 25  2  0     0  0
 36 35  1  0     0  0
 10  4  1  0     0  0
 12 17  1  0     0  0
 36 33  2  0     0  0
 20 15  2  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.97469413473523

><pIC50 value against TTDC00105>
7.20760831050175

$$$$

          11280715342D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    0.7750  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -10.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -10.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2917  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -11.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7750   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8167  -10.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7750   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833  -11.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -9.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2625   -7.2500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2542   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -7.2542    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  1  1  0     0  0
  5  1  1  0     0  0
  6 16  2  0     0  0
  7 10  2  0     0  0
  8 14  1  0     0  0
  4  9  1  6     0  0
 10 22  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  1  2  0     0  0
 14 11  1  0     0  0
 15  3  2  0     0  0
 16 23  1  0     0  0
 17  8  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21  6  1  0     0  0
 22 23  2  0     0  0
 23 31  1  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 11 26  1  1     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 12 30  1  6     0  0
 31 25  1  0     0  0
 32 18  2  0     0  0
 33 18  1  0     0  0
 34 19  1  0     0  0
 35 19  2  0     0  0
 36 33  2  0     0  0
 37 34  2  0     0  0
 38 35  1  0     0  0
 39 32  1  0     0  0
 40 38  2  0     0  0
 41 36  1  0     0  0
 37 40  1  0     0  0
  6  7  1  0     0  0
 39 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00105>
7.88605664769316

$$$$

          11280715332D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    5.8167   -2.4750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1042   -3.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5792   -3.8875    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375   -4.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -4.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1417   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9292   -1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8417   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -4.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5625   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 17 19  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

  SciTegic01161211252D

 41 45  0  0  0  0            999 V2000
    5.2423    0.5321    0.0000 C   0  0
   -4.0458    0.8958    0.0000 C   0  0
   -4.0458    0.0708    0.0000 C   0  0
   -3.3338   -0.3375    0.0000 O   0  0
   -2.6218    0.0708    0.0000 C   0  0
   -2.6218    0.8958    0.0000 C   0  0
   -3.3338    1.3125    0.0000 C   0  0
   -4.0615    1.7202    0.0000 C   0  0
   -4.0729    2.5451    0.0000 O   0  0
   -4.7701    1.2978    0.0000 N   0  0
   -5.4903    1.7004    0.0000 O   0  0
   -2.6250    1.7292    0.0000 S   0  0
   -1.9073    1.3223    0.0000 C   0  0
   -1.9047    0.4989    0.0000 C   0  0
   -1.1878    0.0921    0.0000 C   0  0
   -0.4756    0.5102    0.0000 C   0  0
   -0.4848    1.3395    0.0000 C   0  0
   -1.2022    1.7425    0.0000 C   0  0
    0.2426    0.1043    0.0000 N   0  0
    0.2472   -0.7218    0.0000 C   0  0
    0.9613   -1.1277    0.0000 C   0  0
    1.6744   -0.7122    0.0000 C   0  0
    1.6688    0.1138    0.0000 C   0  0
    0.9501    0.5242    0.0000 C   0  0
    2.3911   -1.1208    0.0000 C   0  0
    2.3955   -1.9458    0.0000 O   0  0
    3.1033   -0.7045    0.0000 N   0  0
   -3.0417    2.4458    0.0000 O   0  0
   -2.2167    2.4458    0.0000 O   0  0
    3.8178   -1.1183    0.0000 C   0  0
    3.8112    0.5307    0.0000 C   0  0
    3.0948    0.1162    0.0000 C   0  0
    4.5277    0.1199    0.0000 N   0  0
    4.5247   -0.7040    0.0000 C   0  0
    5.9548    0.1165    0.0000 C   0  0
    6.6689    0.5281    0.0000 C   0  0
    6.6697    1.3540    0.0000 C   0  0
    5.9503    1.7665    0.0000 C   0  0
    5.2391    1.3526    0.0000 C   0  0
    5.9527   -0.7085    0.0000 C   0  0
    7.3831    0.1150    0.0000 C   0  0
  3  4  1  0
 10 11  1  0
  4  5  1  0
  7 12  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
 22 25  1  0
 12 13  1  0
 25 26  2  0
  6  7  1  0
 25 27  1  0
 13 14  2  0
 12 28  2  0
 12 29  2  0
 27 30  1  0
 14 15  1  0
  7  8  1  0
 15 16  2  0
 27 32  1  0
 30 34  1  0
 33 31  1  0
 31 32  1  0
 33 34  1  0
  2  3  1  0
 16 17  1  0
 33  1  1  0
  8  9  2  0
  1 35  2  0
 17 18  2  0
 35 36  1  0
 18 13  1  0
 36 37  2  0
  2  7  1  0
 37 38  1  0
 16 19  1  0
 38 39  2  0
 39  1  1  0
 19 20  1  0
 35 40  1  0
  8 10  1  0
 36 41  1  0
M  END

><pIC50 value against TTDC00104>
5.22184874961636

><pIC50 value against TTDC00105>
6.79588001734407

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    7.8375   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4042   -5.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -5.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3042   -5.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5500   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -6.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.6417   -7.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    7.8375   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -6.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8542   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4500   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5500   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -4.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  7  1  0     0  0
  4 14  1  6     0  0
  6 15  1  1     0  0
 16 10  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 22  1  0     0  0
 20 19  2  0     0  0
 21 14  1  0     0  0
  9 22  1  6     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 13 16  2  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00105>
6.44369749923271

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  6     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 10  2  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 11 17  1  1     0  0
 18 13  2  0     0  0
 19 26  1  0     0  0
 20 13  1  0     0  0
 21 20  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 10  1  0     0  0
 25 17  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 12  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 24  2  0     0  0
 32 31  1  0     0  0
  6 12  1  0     0  0
 28 32  2  0     0  0
 27 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.45593195564972

><pIC50 value against TTDC00105>
6.63827216398241

$$$$

          11280715192D 1   1.00000     0.00000     0

 40 41  0     1  0            999 V2000
    7.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.8417   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9875   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -2.8917    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
    7.4250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4458   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042    0.7958    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
   12.4042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  1  0     0  0
  7 17  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
  3 14  1  1     0  0
  6 15  1  6     0  0
 16  7  1  0     0  0
 17 25  1  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20 14  1  0     0  0
 21  5  1  0     0  0
 22 20  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 31  1  0     0  0
 26 19  2  0     0  0
 27 19  1  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 30  1  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 26  1  0     0  0
 36 27  2  0     0  0
 37 28  1  0     0  0
 38 29  2  0     0  0
 39 36  1  0     0  0
 40 38  1  0     0  0
 37 40  2  0     0  0
 35 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00105>
7.76955107862173

$$$$

  SciTegic01161211262D

 44 49  0  0  0  0            999 V2000
   18.5006    1.0946    0.0000 C   0  0
    9.2125    1.4583    0.0000 C   0  0
    9.2125    0.6333    0.0000 C   0  0
    9.9245    0.2250    0.0000 N   0  0
   10.6365    0.6333    0.0000 C   0  0
   10.6365    1.4583    0.0000 C   0  0
    9.9245    1.8750    0.0000 C   0  0
    9.1969    2.2827    0.0000 C   0  0
    9.1854    3.1076    0.0000 O   0  0
    8.4882    1.8603    0.0000 N   0  0
    7.7681    2.2629    0.0000 O   0  0
   10.6333    2.2917    0.0000 S   0  0
   11.3510    1.8848    0.0000 C   0  0
   11.3537    1.0614    0.0000 C   0  0
   12.0705    0.6546    0.0000 C   0  0
   12.7827    1.0727    0.0000 C   0  0
   12.7736    1.9020    0.0000 C   0  0
   12.0562    2.3050    0.0000 C   0  0
   13.5009    0.6668    0.0000 N   0  0
   13.5055   -0.1593    0.0000 C   0  0
   14.2196   -0.5652    0.0000 C   0  0
   14.9327   -0.1497    0.0000 C   0  0
   14.9271    0.6763    0.0000 C   0  0
   14.2084    1.0867    0.0000 C   0  0
   15.6494   -0.5583    0.0000 C   0  0
   15.6538   -1.3833    0.0000 O   0  0
   16.3616   -0.1420    0.0000 N   0  0
   10.2167    3.0083    0.0000 O   0  0
   11.0417    3.0083    0.0000 O   0  0
   17.0761   -0.5558    0.0000 C   0  0
   17.0695    1.0932    0.0000 C   0  0
   16.3532    0.6787    0.0000 C   0  0
   17.7860    0.6824    0.0000 N   0  0
   17.7831   -0.1415    0.0000 C   0  0
   19.2132    0.6790    0.0000 C   0  0
   19.9273    1.0906    0.0000 C   0  0
   19.9280    1.9165    0.0000 C   0  0
   19.2086    2.3290    0.0000 C   0  0
   18.4975    1.9151    0.0000 C   0  0
   19.2110   -0.1460    0.0000 C   0  0
   20.6414    0.6775    0.0000 C   0  0
    9.9245   -0.6000    0.0000 C   0  0
    9.5118   -1.3149    0.0000 C   0  0
   10.3368   -1.3149    0.0000 C   0  0
  7 12  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
 22 25  1  0
 12 13  1  0
 25 26  2  0
  6  7  1  0
 25 27  1  0
 13 14  2  0
 12 28  2  0
 12 29  2  0
 27 30  1  0
 14 15  1  0
  7  8  1  0
 15 16  2  0
 27 32  1  0
 30 34  1  0
 33 31  1  0
 31 32  1  0
 33 34  1  0
  2  3  1  0
 16 17  1  0
 33  1  1  0
  8  9  2  0
  1 35  2  0
 17 18  2  0
 35 36  1  0
 18 13  1  0
 36 37  2  0
  2  7  1  0
 37 38  1  0
 16 19  1  0
 38 39  2  0
 39  1  1  0
 19 20  1  0
 35 40  1  0
  8 10  1  0
 36 41  1  0
  3  4  1  0
  4 42  1  0
 43 42  1  0
 44 43  1  0
 42 44  1  0
 10 11  1  0
  4  5  1  0
M  END

><pIC50 value against TTDC00104>
5.19722627470802

><pIC50 value against TTDC00105>
6.25963731050576

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00105>
5.39794000867204

$$$$

          05140812122D 1   1.00000     0.00000     0

 39 40  0     1  0            999 V2000
    3.8819   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8807   -6.3648    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5956   -6.7777    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3120   -6.3644    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3091   -5.5338    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5938   -5.1247    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5954   -7.6027    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8808   -8.0150    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8806   -8.8400    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1660   -9.2524    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5950   -9.2527    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5948  -10.0777    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3095   -8.8404    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4516   -8.8397    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7371   -9.2520    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4518   -8.0147    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1666   -7.6005    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7377   -7.6002    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0239   -9.2531    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7385   -8.8407    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4528   -9.2534    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7387   -8.0157    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0237  -10.0781    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7381  -10.4907    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7379  -11.3157    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1674   -8.8411    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8779   -9.2556    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5919   -8.8439    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5926   -8.0180    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8732   -7.6055    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1621   -8.0195    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4522  -11.7284    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4520  -12.5534    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1664  -12.9661    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7375  -12.9657    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5913   -4.2997    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3045   -3.8851    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3021   -3.0601    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0153   -2.6454    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 19 23  1  6     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 21 26  1  0     0  0
 11 13  1  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 10 14  1  0     0  0
 28 29  2  0     0  0
  3  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  3  4  2  0     0  0
 25 32  1  0     0  0
 14 16  1  6     0  0
 32 33  1  0     0  0
  7  8  1  0     0  0
 33 34  2  0     0  0
 33 35  1  0     0  0
 16 17  2  0     0  0
  6 36  1  0     0  0
 16 18  1  0     0  0
 36 37  1  0     0  0
  9  8  1  1     0  0
 37 38  1  0     0  0
 13 19  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.67778070526608

><pIC50 value against TTDC00105>
7.44369749923271

$$$$

          11280715052D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7375   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 17 24  1  0     0  0
 10 18  1  1     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 22  1  0     0  0
 22 11  1  0     0  0
 23 20  1  0     0  0
 24 21  2  0     0  0
 25  8  1  0     0  0
 26 18  1  0     0  0
 27 32  1  0     0  0
 28 12  1  0     0  0
 29 21  1  0     0  0
 30 26  1  0     0  0
 31 26  1  0     0  0
 32 29  2  0     0  0
 33 25  2  0     0  0
 34 33  1  0     0  0
  3 12  1  0     0  0
 28 34  2  0     0  0
 17 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.2839966563652

><pIC50 value against TTDC00105>
7.53760200210104

$$$$

  SciTegic01161211252D

 25 28  0  0  0  0            999 V2000
   -3.5639  -17.6166    0.0000 C   0  0
   -3.5651  -18.4440    0.0000 C   0  0
   -2.8503  -18.8569    0.0000 C   0  0
   -2.8521  -17.2039    0.0000 C   0  0
   -2.1367  -17.6130    0.0000 C   0  0
   -2.1364  -18.4440    0.0000 C   0  0
   -1.3460  -18.7006    0.0000 N   0  0
   -0.8576  -18.0281    0.0000 N   0  0
   -1.3464  -17.3560    0.0000 C   0  0
   -0.9268  -16.6467    0.0000 C   0  0
   -0.1019  -16.6555    0.0000 C   0  0
    0.3182  -15.9455    0.0000 C   0  0
    1.1404  -15.9586    0.0000 C   0  0
    1.5604  -15.2494    0.0000 C   0  0
    1.1555  -14.5295    0.0000 C   0  0
    0.3263  -14.5234    0.0000 C   0  0
   -0.0900  -15.2332    0.0000 C   0  0
   -4.2799  -18.8559    0.0000 N   0  0
   -5.0306  -18.5231    0.0000 C   0  0
   -5.5831  -19.1358    0.0000 C   0  0
   -5.1711  -19.8506    0.0000 C   0  0
   -4.3641  -19.6796    0.0000 C   0  0
   -4.2792  -17.2045    0.0000 N   0  3
   -4.9936  -17.6172    0.0000 O   0  0
   -4.2794  -16.3795    0.0000 O   0  5
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
  2 18  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  5  6  1  0
 10 11  2  0
 23 24  2  0
 23 25  1  0
  1 23  1  0
M  CHG  2  23   1  25  -1
M  END

><pIC50 value against TTDC00104>


><pIC50 value against TTDC00105>


$$$$

          11280715252D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.2083   -8.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4208   -9.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -9.8250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1958  -10.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6833   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042  -10.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3792  -10.0625    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0417  -10.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2542  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000  -11.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542  -10.3250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.5458   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -8.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4958   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -9.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -8.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125  -11.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3583   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375   -8.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792  -11.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -8.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -6.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8  9  1  6     0  0
  9  3  1  0     0  0
  6 10  1  1     0  0
  7 11  1  6     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16  8  1  0     0  0
 17 24  1  0     0  0
 18 17  1  0     0  0
 19 10  2  0     0  0
 20 12  2  0     0  0
 21 20  1  0     0  0
 22 11  1  0     0  0
 23 18  1  0     0  0
 24 30  2  0     0  0
 25 29  1  0     0  0
 26 18  2  0     0  0
 27 10  1  0     0  0
 28 32  2  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 23  2  0     0  0
 32 26  1  0     0  0
 33 28  1  0     0  0
  4  3  1  0     0  0
 21 14  2  0     0  0
  7 15  1  0     0  0
 25 17  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00105>
6.73518217699046

$$$$

          11280714452D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    4.0167   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1625   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7292   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 19  1  0     0  0
  6  1  1  0     0  0
  7  5  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  7  1  0     0  0
 21  4  1  0     0  0
 22 23  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 30  1  0     0  0
 27 25  1  0     0  0
 28 20  2  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
 10 16  1  0     0  0
 24 22  2  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00105>
5.61475131759678

$$$$

          11280715052D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16 22  2  0     0  0
 17  6  2  0     0  0
 10 18  1  1     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 11  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24  8  1  0     0  0
 25 18  1  0     0  0
 26 16  1  0     0  0
 27 12  1  0     0  0
 28 22  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 24  2  0     0  0
 32 34  1  0     0  0
 33 31  1  0     0  0
 34 28  2  0     0  0
  3 12  1  0     0  0
 27 33  2  0     0  0
 26 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.26760624017703

><pIC50 value against TTDC00105>
7.24412514432751

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125   -5.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0167   -5.7625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3042   -5.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  6     0  0
  3  1  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  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
  4 12  1  1     0  0
 13  5  2  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20  6  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 29 28  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00105>
6.09691001300806

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    7.4042   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9292   -2.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5292   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -2.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4750   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -2.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1292   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    8.5792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5500   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8125   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  9  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11  8  2  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 10 14  1  6     0  0
 15  5  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
 20  4  2  0     0  0
 21  5  2  0     0  0
 15 22  1  1     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 12 25  1  6     0  0
 26 24  1  0     0  0
 27  8  1  0     0  0
 28 11  1  0     0  0
 29 13  1  0     0  0
 30 22  1  0     0  0
 31 17  1  0     0  0
 32 30  1  0     0  0
 33 30  1  0     0  0
 34 27  2  0     0  0
 35 34  1  0     0  0
 36 29  2  0     0  0
 37 36  1  0     0  0
 11 16  1  0     0  0
 35 28  2  0     0  0
  6 17  1  0     0  0
 31 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00105>
6.56863623584101

$$$$

          11280715332D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    6.8292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2750   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8292   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9875   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0750   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.1125   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -5.6667    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 25  1  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
  8 20  1  1     0  0
  9 21  1  6     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 18  1  0     0  0
 26 14  1  0     0  0
 27 14  2  0     0  0
 28 17  1  0     0  0
 29 17  2  0     0  0
 30 19  1  0     0  0
 31 26  2  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 29  1  0     0  0
 35 34  2  0     0  0
 36 32  2  0     0  0
 31 36  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00105>
7.60205999132796

$$$$

          11280715072D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
   11.1542   -4.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0042   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -6.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1542   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1500   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -6.1042    0.0000 C   0  0  1  0  0  0           0  0  0
   11.8667   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4375   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7250   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5 17  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  2  2  0     0  0
  4 14  1  6     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17 30  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 19  2  0     0  0
 23 22  1  0     0  0
 24 35  1  0     0  0
 25 27  2  0     0  0
 26 28  2  0     0  0
 27 29  1  0     0  0
 28 24  1  0     0  0
 29 24  2  0     0  0
 30 34  1  0     0  0
 31 14  1  0     0  0
 32 33  1  0     0  0
 10 33  1  1     0  0
 34 23  1  0     0  0
 35 32  1  0     0  0
 36 25  1  0     0  0
 37 31  1  0     0  0
 38 31  1  0     0  0
 39 38  1  0     0  0
 40 37  1  0     0  0
 41 39  1  0     0  0
 21 23  2  0     0  0
 41 40  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.04575749056067

><pIC50 value against TTDC00105>
6.41566877563247

$$$$

          11280714442D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
  6 13  1  1     0  0
 14 16  1  0     0  0
 15  4  1  0     0  0
 16 22  1  0     0  0
 17  5  1  0     0  0
 18 19  1  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28  9  1  0     0  0
 29 15  1  0     0  0
 30 20  2  0     0  0
 31 20  1  0     0  0
 32 28  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
 35 31  2  0     0  0
 36 30  1  0     0  0
 37 35  1  0     0  0
 16 21  2  0     0  0
 37 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDC00105>
6.69897000433602

$$$$

          11280715332D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    5.4292   -3.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6417   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0542   -4.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2375   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3917   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2125   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -5.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 26  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 19  1  0     0  0
 18 17  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 11  1  0     0  0
 23 13  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 22  1  0     0  0
 19 21  1  0     0  0
  6  7  1  0     0  0
 14 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00105>
8.30102999566398

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    5.0750   -6.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6167   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -5.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9750   -4.9125    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6875   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -4.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -6.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -7.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -6.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8292   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8250   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -9.6667    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  7  1  6     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
  5 15  1  1     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 25  1  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 15  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 20  2  0     0  0
 30 19  2  0     0  0
  8  9  2  0     0  0
 29 30  1  0     0  0
 18 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDC00105>
5.30102999566398

$$$$

          11280714442D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.8500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
 10  5  1  6     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  3  9  1  6     0  0
 10  8  1  0     0  0
 11 19  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
 14  4  2  0     0  0
 15  5  2  0     0  0
  6 16  1  1     0  0
 17  4  1  0     0  0
 18 24  2  0     0  0
 19 25  1  0     0  0
 20  5  1  0     0  0
 21 23  1  0     0  0
 22 13  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 26  7  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 30 10  1  0     0  0
 31 13  1  0     0  0
 32 17  1  0     0  0
 33 30  1  0     0  0
 34 33  1  0     0  0
 35 26  2  0     0  0
 36 34  1  0     0  0
 37 35  1  0     0  0
 11 18  1  0     0  0
 37 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.21467016498923

><pIC50 value against TTDC00105>
7.95860731484177

$$$$

          11280715032D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
   -0.6583   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -1.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3792   -1.3917    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6958   -1.4125    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.2208   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9000   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7333   -1.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -1.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7750   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    0.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7208   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 19  2  0     0  0
 17 10  1  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
  5 23  1  6     0  0
 24  9  1  0     0  0
 25 30  1  0     0  0
 26 15  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 32  1  0     0  0
 31 29  1  0     0  0
 32 31  1  0     0  0
 18 16  1  0     0  0
 13 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22914798835786

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

          11280715092D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    4.6000   -0.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -0.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5000   -0.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    1.4583    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 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 21  1  0     0  0
 12 20  1  0     0  0
 13  5  2  0     0  0
 14 22  1  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  2  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28 29  2  0     0  0
 29 25  1  0     0  0
 30 24  2  0     0  0
 31 28  1  0     0  0
 32 34  1  0     0  0
 33 36  1  0     0  0
 34 17  1  0     0  0
 35 26  1  0     0  0
 36 35  1  0     0  0
 37 31  1  0     0  0
 38 33  1  0     0  0
 39 32  1  0     0  0
 23 14  2  0     0  0
 12  4  1  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00105>
7.34198860334289

$$$$

          11280714442D 1   1.00000     0.00000     0

 33 33  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  9  5  1  6     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  3  8  1  6     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
  6 13  1  1     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17 13  1  0     0  0
 18 21  1  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 14  1  0     0  0
 28 18  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.32790214206428

><pIC50 value against TTDC00105>
6.85387196432176

$$$$

          11280715062D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  8  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8 11  1  6     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13 10  2  0     0  0
  6 14  1  1     0  0
 15  2  2  0     0  0
 16  9  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20 18  1  0     0  0
 21 14  1  0     0  0
 22 10  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
  3 13  1  0     0  0
 23 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.3767507096021

><pIC50 value against TTDC00105>
6.08092190762393

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
7.37161106994969

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
    1.5792   -3.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8625   -3.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1500   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5792   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625   -6.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1500   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -5.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7167   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -3.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.5625   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15  8  1  0     0  0
 16 17  2  0     0  0
 17 11  1  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 18 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.56863623584101

><pIC50 value against TTDC00105>
6.17005330405836

$$$$

          11280715312D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    0.4250   -3.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4250   -2.7875    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0583   -3.7375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7792   -5.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9125   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -4.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0792   -4.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1792   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.3542   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.6750   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.9875   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  3  6  1  6     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  8  9  1  1     0  0
 10 17  1  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  9  1  0     0  0
 18  9  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
  8  6  1  0     0  0
 23 25  2  0     0  0
  4 10  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00105>
7.92081875395237

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -0.2802   -2.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -3.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -2.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1648    0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00105>
5.69897000433602

$$$$

  SciTegic11161111432D

 41 44  0  0  0  0            999 V2000
   -2.0375   -5.3833    0.0000 O   0  0
   -1.2125   -5.3875    0.0000 S   0  0
   -1.6214   -4.6709    0.0000 O   0  0
   -1.2017   -6.2123    0.0000 C   0  0
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   -1.5960   -7.4878    0.0000 C   0  0
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    0.6313   -9.5141    0.0000 C   0  0
    0.2262  -10.2307    0.0000 C   0  0
    0.6421  -10.9405    0.0000 C   0  0
    1.4686  -10.9356    0.0000 C   0  0
    1.8776  -10.2171    0.0000 C   0  0
    1.4562   -9.5053    0.0000 C   0  0
    1.8882  -11.6435    0.0000 C   0  0
   -0.5007   -4.9695    0.0000 N   0  0
    1.4839  -12.3627    0.0000 C   0  0
    1.9046  -13.0723    0.0000 C   0  0
    1.5003  -13.7915    0.0000 C   0  0
   -0.5068   -4.1445    0.0000 C   0  0  1  0  0  0
    0.2046   -3.7268    0.0000 C   0  0
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   -1.2243   -3.7373    0.0000 C   0  0
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   -1.9490   -2.5102    0.0000 C   0  0
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 25 26  1  0
 11 16  2  0
 22 27  1  6
 14 17  1  0
 10 11  1  0
  7  9  1  0
  2 18  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  4  8  1  0
  2  4  1  0
  9 10  3  0
 17 19  1  0
 27 28  1  0
  2  1  2  0
 28 29  2  0
 19 20  1  0
 29 30  1  0
  3  2  2  0
 30 31  2  0
 20 21  1  0
 31 32  1  0
 11 12  1  0
 32 33  2  0
 33 28  1  0
 18 22  1  0
 31 34  1  0
 12 13  2  0
 34 35  1  0
 22 23  1  0
 35 36  2  0
 13 14  1  0
 36 37  1  0
 23 24  2  0
 37 38  2  0
 14 15  2  0
 38 39  1  0
 23 25  1  0
 39 40  2  0
 40 35  1  0
 15 16  1  0
 34 41  2  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00105>
7.07572071393812

$$$$

          11280714572D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    1.5667   -3.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2792   -3.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9917   -3.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7125   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -1.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1417   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -5.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7125   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.1250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15 24  1  0     0  0
 16 19  2  0     0  0
 17 14  1  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 31  1  0     0  0
 21 30  1  0     0  0
 22 10  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 17  1  0     0  0
 28 16  1  0     0  0
 29  8  1  0     0  0
 30 11  1  0     0  0
 31 21  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 36 29  1  0     0  0
 37 33  2  0     0  0
 38 32  1  0     0  0
 39 37  1  0     0  0
  3 40  1  6     0  0
 18 16  1  0     0  0
 15 23  2  0     0  0
 39 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00105>
7.53760200210104

$$$$

          11280715072D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    4.0042   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -6.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1542   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -6.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2917   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0125   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7250   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10 16  1  0     0  0
  3 11  1  6     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  4  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19 28  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 11  1  0     0  0
 26 27  1  0     0  0
  7 27  1  1     0  0
 28 26  1  0     0  0
 29 20  1  0     0  0
 30 18  1  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 20 21  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.93181413825384

><pIC50 value against TTDC00105>
6.45222529461218

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    0.7583   -7.7666    0.0000 C   0  0
    0.7583   -8.5916    0.0000 C   0  0
    1.4703   -9.0000    0.0000 O   0  0
    2.1823   -8.5916    0.0000 C   0  0
    2.1823   -7.7666    0.0000 C   0  0
    1.4703   -7.3500    0.0000 C   0  0
    0.7309   -6.9639    0.0000 C   0  0
    0.0351   -7.4072    0.0000 N   0  0
    0.6950   -6.1397    0.0000 O   0  0
   -0.6967   -7.0261    0.0000 O   0  0
    2.1791   -6.9333    0.0000 S   0  0
    2.8968   -7.3402    0.0000 C   0  0
    2.5875   -6.2166    0.0000 O   0  0
    1.5916   -6.3458    0.0000 O   0  0
    2.8995   -8.1636    0.0000 C   0  0
    3.6163   -8.5704    0.0000 C   0  0
    4.3285   -8.1522    0.0000 C   0  0
    4.3194   -7.3230    0.0000 C   0  0
    3.6020   -6.9199    0.0000 C   0  0
    5.0467   -8.5582    0.0000 O   0  0
    5.7574   -8.1391    0.0000 C   0  0
    6.4756   -8.5451    0.0000 C   0  0
    7.1861   -8.1266    0.0000 C   0  0
    7.9009   -8.5382    0.0000 C   0  0
    7.9907   -9.3579    0.0000 N   0  0
    8.7978   -9.5289    0.0000 C   0  0
    9.2099   -8.8142    0.0000 N   0  0
    8.6575   -8.2016    0.0000 O   0  0
    9.0450  -10.3162    0.0000 C   0  0
    8.4853  -10.9230    0.0000 C   0  0
    8.7320  -11.7094    0.0000 C   0  0
    9.5382  -11.8893    0.0000 C   0  0
   10.0970  -11.2766    0.0000 C   0  0
    9.8472  -10.4926    0.0000 C   0  0
    9.7865  -12.6760    0.0000 O   0  0
   10.5921  -12.8542    0.0000 C   0  0
   10.8405  -13.6409    0.0000 F   0  0
   11.1491  -12.2457    0.0000 F   0  0
   11.3902  -13.0602    0.0000 F   0  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 11 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDC00105>
7.50863830616573

$$$$

  CDK    9/16/09,9:58

 28 28  0  0  0  0  0  0  0  0999 V2000
   -6.3112  -15.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968  -15.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824  -15.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678  -15.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824  -14.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533  -15.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533  -14.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389  -15.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244  -15.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389  -16.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100  -15.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954  -15.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100  -16.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154  -17.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850  -16.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349  -16.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954  -14.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190  -15.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335  -15.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355  -13.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352  -13.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501  -12.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669  -13.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638  -13.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678  -16.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824  -16.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512  -11.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372  -11.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 13 15  1  0  0  0  0 
  6  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
 12 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 12 18  1  0  0  0  0 
  3  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8 10  2  0  0  0  0 
  7 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24  7  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 25  1  6  0  0  0 
 11 13  1  6  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  1  0  0  0 
 22 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00105>
9.04575749056067

$$$$

          11280715012D 1   1.00000     0.00000     0

 28 28  0     1  0            999 V2000
    1.6917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375   -2.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1375   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7750   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3833   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
  6 15  1  1     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 20  1  0     0  0
 26 17  1  0     0  0
 27 18  2  0     0  0
 28 27  1  0     0  0
 28 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00105>
5.30102999566398

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    5.6917   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -5.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -5.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1167   -6.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5542   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    9.4542   -7.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6417   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -4.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6917   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -8.6667    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  6  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  3  1  0     0  0
  9 10  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  1  2  0     0  0
  4 13  1  6     0  0
  3 14  1  1     0  0
 15 11  2  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 22  1  0     0  0
 20 19  2  0     0  0
 21 13  1  0     0  0
  8 22  1  6     0  0
 23 18  1  0     0  0
 24 14  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 15  9  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.56863623584101

><pIC50 value against TTDC00105>
8.18045606445813

$$$$

          11280714442D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8292  -10.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.2542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.2542  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -8.8750    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  1  1  0     0  0
  5  1  1  0     0  0
 10  6  1  6     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  4  9  1  6     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
  7 14  1  1     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 22  2  0     0  0
 18 17  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29 10  1  0     0  0
 30 15  2  0     0  0
 31 15  1  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 29  1  0     0  0
 35 34  1  0     0  0
 36 35  1  0     0  0
 37 33  2  0     0  0
 38 30  1  0     0  0
 39 31  2  0     0  0
 40 32  1  0     0  0
 41 37  1  0     0  0
 42 39  1  0     0  0
 42 38  2  0     0  0
 21 17  1  0     0  0
 41 40  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00105>
5.85387196432176

$$$$

          11280714452D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    4.0167   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.5917   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 25  1  0     0  0
  6  1  1  0     0  0
  7  5  3  0     0  0
  8 12  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 16  1  0     0  0
 12 11  1  0     0  0
 13 22  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 24  1  0     0  0
 17 14  1  0     0  0
 18  4  2  0     0  0
 19 11  2  0     0  0
 20  6  2  0     0  0
 21  6  1  0     0  0
 22 19  1  0     0  0
 23 20  1  0     0  0
 24 21  2  0     0  0
 25  3  1  0     0  0
 26  7  1  0     0  0
 27  4  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 23 16  2  0     0  0
  8 13  1  0     0  0
 15 17  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.53760200210104

><pIC50 value against TTDC00105>
5.26440110030182

$$$$

          11280715182D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    0.5042   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0958   -2.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3958   -3.3750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5208   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4208   -1.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9458   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.0083   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.0208   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.4583   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.0333   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.9833   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.3458   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.7708   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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 37 31  1  0     0  0
 38 32  2  0     0  0
 39 29  1  0     0  0
 40 35  2  0     0  0
 41 34  1  0     0  0
 42 38  1  0     0  0
 43 40  1  0     0  0
 44 36  1  0     0  0
 20 22  1  0     0  0
 44 39  2  0     0  0
 42 37  2  0     0  0
 43 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDC00105>
8.43179827593301

$$$$

          11280715172D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    1.5917   -0.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5542   -1.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792   -1.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9750   -2.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -2.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  1     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 26  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 31  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 12  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 17  1  0     0  0
 30 18  1  0     0  0
 31 15  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 17 19  2  0     0  0
  4  6  1  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.33724216831843

><pIC50 value against TTDC00105>
7.77728352885242

$$$$

          05270816392D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    1.3708    2.6398    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1958    2.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7817    3.3552    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1958    1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9079    1.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6199    1.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6199    2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9079    3.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3337    1.4031    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3354    0.5789    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0517    1.8153    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6198    0.1687    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6195   -0.6520    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3324   -1.0665    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0472   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0491    0.1727    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3329   -1.8867    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6161   -2.2974    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6143   -3.1216    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3286   -3.5362    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0461   -3.1205    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0444   -2.2976    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3372    3.0531    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0505    2.6385    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3396    3.8781    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7661    3.0489    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7621   -3.5274    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3314   -4.3576    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3311   -5.1826    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8989   -3.5326    0.0000 C   0  0  0  0  0  0           0  0  0
 10 16  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  1  3  1  0     0  0
 18 19  1  0     0  0
  6  9  1  1     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
  2  1  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
  7 23  1  6     0  0
  3  2  1  0     0  0
 24 26  1  0     0  0
  2  4  1  0     0  0
 21 27  1  0     0  0
  2  8  1  0     0  0
  4  5  1  0     0  0
 28 29  3  0     0  0
 20 28  1  0     0  0
  5  6  1  0     0  0
 19 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.79860287567955

><pIC50 value against TTDC00105>
5.45593195564972

$$$$

  SciTegic11161115462D

 31 33  0  0  0  0            999 V2000
   14.7405  -15.4711    0.0000 C   0  0
   14.0243  -15.8826    0.0000 C   0  0
   14.0225  -16.7040    0.0000 C   0  0
   14.7352  -17.1202    0.0000 N   0  0
   15.4514  -16.7087    0.0000 C   0  0
   15.4549  -15.8811    0.0000 C   0  0
   15.4548  -15.0585    0.0000 S   0  0
   15.8672  -14.3439    0.0000 O   0  0
   15.0422  -14.3441    0.0000 O   0  0
   16.1694  -15.4708    0.0000 C   0  0
   16.1682  -16.2982    0.0000 C   0  0
   16.8831  -16.7110    0.0000 C   0  0
   17.5995  -16.2977    0.0000 C   0  0
   17.5966  -15.4672    0.0000 C   0  0
   16.8813  -15.0580    0.0000 C   0  0
   18.3146  -16.7091    0.0000 O   0  0
   14.0259  -15.0588    0.0000 C   0  0
   14.0257  -14.2338    0.0000 O   0  0
   13.3115  -15.4715    0.0000 N   0  0
   12.5969  -15.0591    0.0000 O   0  0
   19.0284  -16.2954    0.0000 C   0  0
   19.7402  -16.7073    0.0000 C   0  0
   20.4535  -16.2943    0.0000 C   0  0
   20.4527  -15.4684    0.0000 C   0  0
   19.7325  -15.0572    0.0000 C   0  0
   19.0222  -15.4725    0.0000 C   0  0
   14.7323  -17.9452    0.0000 C   0  0
   15.4451  -18.3561    0.0000 C   0  0
   16.1580  -18.7713    0.0000 C   0  0
   21.1660  -15.0539    0.0000 O   0  0
   21.8816  -15.4643    0.0000 C   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  3  0
 15 10  1  0
 24 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
9.69897000433602

$$$$

          11280715312D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    2.0417   -1.3250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0417   -0.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7000   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -1.6750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.2500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4875   -3.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5292   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4625   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250    0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  7  3  1  1     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
  5 10  1  6     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  6  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22  8  1  0     0  0
 23 25  2  0     0  0
 24 20  2  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 30  1  0     0  0
 29 27  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
  7 10  1  0     0  0
 23 24  1  0     0  0
  8 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.58502665202918

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    8.2875   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0000   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8542   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -5.9125    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7542   -5.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -6.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    9.0917   -7.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2875   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1417   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3042   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9000   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -5.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1417   -4.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1417   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  7  1  0     0  0
  4 14  1  6     0  0
  6 15  1  1     0  0
 16 10  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 22  1  0     0  0
 20 19  2  0     0  0
 21 14  1  0     0  0
  9 22  1  6     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 13 16  2  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.14266750356873

><pIC50 value against TTDC00105>
8.74472749489669

$$$$

          05140812122D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -4.9033  -15.0870    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1870  -14.6872    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4707  -15.0870    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1870  -13.8921    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7543  -14.6872    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.6198  -14.6872    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0450  -14.2828    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3358  -15.3776    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1715  -14.0005    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3403  -14.6970    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6331  -14.2961    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6245  -13.4793    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3292  -13.0650    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0425  -13.4676    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0932  -13.0716    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8059  -13.4935    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5256  -13.0872    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5337  -12.2591    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8160  -11.8392    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0994  -12.2478    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2486  -11.8517    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9620  -12.2727    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6811  -11.8654    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6880  -11.0373    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9699  -10.6183    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2538  -11.0280    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8208  -11.0120    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3940  -12.2850    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  2  4  2  0     0  0
  5  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  5  9  2  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
  3  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
  1  6  1  0     0  0
 21 22  2  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
  5  7  1  0     0  0
 23 24  2  0     0  0
  7 14  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
 11 12  1  0     0  0
 19 27  1  0     0  0
 12 13  2  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.11013827874181

><pIC50 value against TTDC00105>
8.39794000867204

$$$$

          11280715012D 1   1.00000     0.00000     0

 37 37  0     1  0            999 V2000
    0.5042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6250    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
  6 16  1  1     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 30  1  0     0  0
 23 33  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 20  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
 34 21  1  0     0  0
 35 18  2  0     0  0
 36 19  1  0     0  0
 37 36  2  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00105>
6.52287874528034

$$$$

          11280715202D 1   1.00000     0.00000     0

 44 46  0     1  0            999 V2000
    7.1167   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1625   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0792   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2000   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5625   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5625   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9625   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.9250   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0417   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -7.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -6.2542    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10 17  1  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  7  2  0     0  0
  4 14  1  6     0  0
 15 10  2  0     0  0
  8 16  1  1     0  0
 17 26  1  0     0  0
 18 10  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21 16  1  0     0  0
 22 18  1  0     0  0
 23 21  1  0     0  0
 24 14  1  0     0  0
 25  9  1  0     0  0
 26 33  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 23  2  0     0  0
 32 23  1  0     0  0
 33 25  1  0     0  0
 34 24  1  0     0  0
 35 24  1  0     0  0
 36 28  2  0     0  0
 37 31  1  0     0  0
 38 32  2  0     0  0
 39 30  2  0     0  0
 40 29  1  0     0  0
 41 27  1  0     0  0
 42 39  1  0     0  0
 43 38  1  0     0  0
 44 36  1  0     0  0
 43 37  2  0     0  0
 44 41  2  0     0  0
 42 40  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.22184874961636

><pIC50 value against TTDC00105>
8

$$$$

          11280715252D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.2333   -1.5625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2375   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.5083   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5542   -1.8000    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8792   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.0625    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5750   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2625   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  7  1  6     0  0
  9  4  1  0     0  0
  4 10  1  1     0  0
  9 11  1  6     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 21  2  0     0  0
 17 10  2  0     0  0
 18 16  1  0     0  0
 19 11  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25  6  1  0     0  0
 26  5  1  0     0  0
 27 18  2  0     0  0
 28 18  1  0     0  0
 29 26  2  0     0  0
 30 25  2  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  5  6  2  0     0  0
  9 15  1  0     0  0
 30 29  1  0     0  0
 16 20  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00105>
6.55595520408192

$$$$

          11280715412D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    8.0917   -0.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3167    1.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7542    1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750    2.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0625   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5125   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1250   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9292   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3167   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2542   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0000   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1292   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  2  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13 16  1  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
  3  6  1  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.27572413039921

><pIC50 value against TTDC00105>
6

$$$$

          11280714442D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -2.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167   -4.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6 10  1  0     0  0
  3  7  1  6     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 16  1  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 19 21  1  0     0  0
  6  5  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.61978875828839

><pIC50 value against TTDC00105>
8.18708664335714

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  8  2  0     0  0
 17  7  1  0     0  0
 18 10  2  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 17  2  0     0  0
  9 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 34  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 18  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 36  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.75448733218585

><pIC50 value against TTDC00105>
6.30803489723264

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
6.07417242537526

><pIC50 value against TTDC00105>
5.30102999566398

$$$$

          11280715342D 1   1.00000     0.00000     0

 30 30  0     1  0            999 V2000
    7.5417   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6667   -4.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5417   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2292   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.1000    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  1  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 25  1  0     0  0
 17 18  1  0     0  0
  8 18  1  1     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 16  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.23657200643706

><pIC50 value against TTDC00105>
7.67778070526608

$$$$

          11280715042D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    1.5625   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -2.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6042   -3.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0417   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5250   -3.1250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0042   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5125   -3.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -3.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0375   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.7250    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
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  3  9  1  6     0  0
 10  6  2  0     0  0
 11  7  2  0     0  0
 12 26  1  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15 18  1  0     0  0
 16  9  1  0     0  0
 17 19  1  0     0  0
 18 20  2  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
  4 22  1  1     0  0
 23 27  1  0     0  0
  5 24  1  6     0  0
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 31 23  1  0     0  0
 32 22  1  0     0  0
 33 32  1  0     0  0
 34 24  1  0     0  0
 35 34  1  0     0  0
 36 31  2  0     0  0
 37 30  1  0     0  0
 38 36  1  0     0  0
 15 17  2  0     0  0
 15 12  1  0     0  0
 38 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00105>
8.74472749489669

$$$$

          08180812482D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
   10.5902   -6.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5891   -7.2107    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3039   -7.6235    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0203   -7.2102    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0175   -6.3797    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3021   -5.9705    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7304   -5.9645    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4460   -6.3743    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4458   -7.1986    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2292   -7.4574    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2356   -6.1225    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7155   -6.7914    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5327   -6.7095    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8711   -5.9593    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3862   -5.2902    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5707   -5.3755    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8743   -7.6226    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1601   -7.2095    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8736   -8.4476    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1608   -6.3845    0.0000 C   0  0  2  0  0  0           0  0  0
    9.8293   -5.8980    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -5.1132    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7499   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4941   -5.8977    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6697   -5.9291    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2303   -5.2309    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2847   -6.6588    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4059   -5.2624    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9833   -4.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5665   -3.6839    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1458   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7772   -7.6819    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
  2 17  1  0     0  0
  8  9  2  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 20 18  1  1     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  5  6  2  0     0  0
 24 25  1  1     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 25 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  1  2  2  0     0  0
 22 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
  5  7  1  0     0  0
 30 31  3  0     0  0
 14 15  1  0     0  0
  9 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.53268793701945

><pIC50 value against TTDC00105>
6.0695604052333

$$$$

          11280715332D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    5.4542   -3.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7417   -3.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2167   -4.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
 17 18  2  0     0  0
  6  7  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
8.69897000433602

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00105>
7.45593195564972

$$$$

          11280714522D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    4.9417   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.3375    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6542    0.3375    0.0000 P   0  0  3  0  0  0           0  0  0
    6.0542   -2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167    0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1958    0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -0.0750    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9417    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    0.3500    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0583    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417    1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9208    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -0.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1958    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.5750    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.6208    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5  8  1  0     0  0
  6  9  1  0     0  0
  7 14  1  0     0  0
  8  1  2  0     0  0
  9 12  1  6     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17 11  2  0     0  0
 18  7  2  0     0  0
  3 19  1  1     0  0
 20  4  2  0     0  0
 21  2  2  0     0  0
 22 10  2  0     0  0
 23 25  2  0     0  0
 24 10  1  0     0  0
 25 27  1  0     0  0
 26  4  1  0     0  0
 27 14  2  0     0  0
 28 11  1  0     0  0
 29 19  1  0     0  0
 30 18  1  0     0  0
 31 17  1  0     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
 34 32  1  0     0  0
 35 38  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 39  1  0     0  0
 39 34  1  0     0  0
 40 28  2  0     0  0
 41 35  1  0     0  0
 42 30  2  0     0  0
 43 40  1  0     0  0
 44 33  2  0     0  0
  5 17  1  0     0  0
 43 31  2  0     0  0
 23 18  1  0     0  0
 44 42  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00105>
5.18210424283821

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00105>
7.62160209905186

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    4.9542   -5.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6667   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -6.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5250   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -6.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    1.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8167   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -7.8417    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  3  1  0     0  0
  1  6  1  6     0  0
  7 15  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18  2  1  0     0  0
 19 21  2  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  7 14  2  0     0  0
 27 28  2  0     0  0
 22 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00105>
6.87289520163519

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00105>
6.43179827593301

$$$$

          11280715012D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    2.5542   -4.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8375   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -5.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1375   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -6.3500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3083   -6.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8375   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  2  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  4  1  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 11  1  0     0  0
 24 23  1  0     0  0
 25  6  1  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 15  9  1  0     0  0
 23 28  1  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00105>
5.79317412396815

$$$$

  CDK    9/16/09,10:4

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

><pIC50 value against TTDC00104>
7.22184874961636

><pIC50 value against TTDC00105>
6.45469288353418

$$$$

          11280714562D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.2042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  3  8  1  1     0  0
  9 15  1  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  4  1  0     0  0
 19 22  1  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 17  2  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 14  9  2  0     0  0
 21 19  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00105>
7.69897000433602

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    1.8834   -7.0500    0.0000 C   0  0
    1.8834   -7.8750    0.0000 C   0  0
    2.5954   -8.2833    0.0000 O   0  0
    3.3074   -7.8750    0.0000 C   0  0
    3.3074   -7.0500    0.0000 C   0  0
    2.5954   -6.6333    0.0000 C   0  0
    1.8560   -6.2473    0.0000 C   0  0
    1.1601   -6.6905    0.0000 N   0  0
    1.8201   -5.4231    0.0000 O   0  0
    0.4284   -6.3095    0.0000 O   0  0
    3.3042   -6.2167    0.0000 S   0  0
    4.0219   -6.6236    0.0000 C   0  0
    3.7125   -5.5000    0.0000 O   0  0
    2.7167   -5.6292    0.0000 O   0  0
    4.0245   -7.4469    0.0000 C   0  0
    4.7414   -7.8537    0.0000 C   0  0
    5.4536   -7.4356    0.0000 C   0  0
    5.4444   -6.6064    0.0000 C   0  0
    4.7270   -6.2033    0.0000 C   0  0
    6.1718   -7.8415    0.0000 O   0  0
    6.8825   -7.4225    0.0000 C   0  0
    7.6007   -7.8285    0.0000 C   0  0
    8.3113   -7.4094    0.0000 C   0  0
    9.0486   -7.7796    0.0000 N   0  0
    9.1854   -8.5927    0.0000 C   0  0
   10.0010   -8.7170    0.0000 C   0  0
   10.3713   -7.9797    0.0000 N   0  0
    9.7845   -7.3998    0.0000 C   0  0
   10.2932   -9.4887    0.0000 C   0  0
    9.7693  -10.1266    0.0000 C   0  0
   10.0610  -10.8975    0.0000 C   0  0
   10.8760  -11.0308    0.0000 C   0  0
   11.3986  -10.3869    0.0000 C   0  0
   11.1042   -9.6185    0.0000 C   0  0
   11.1694  -11.8019    0.0000 O   0  0
   11.9838  -11.9334    0.0000 C   0  0
   12.2771  -12.7045    0.0000 F   0  0
   12.5049  -11.2938    0.0000 F   0  0
   12.7926  -12.0929    0.0000 F   0  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 11 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.27572413039921

><pIC50 value against TTDC00105>
7.22914798835786

$$$$

  SciTegic05161214222D

 26 28  0  0  0  0            999 V2000
   16.4728   -5.9925    0.0000 O   0  0
   15.6478   -5.9925    0.0000 S   0  0
   16.0603   -6.7069    0.0000 O   0  0
   16.0607   -3.8964    0.0000 C   0  0
   15.2357   -3.8960    0.0000 S   0  0
   14.9783   -4.6802    0.0000 C   0  0
   15.6475   -5.1673    0.0000 N   0  0
   16.3128   -4.6809    0.0000 C   0  0  2  0  0  0
   17.0976   -4.9359    0.0000 C   0  0
   17.2691   -5.7431    0.0000 O   0  0
   17.7108   -4.3839    0.0000 N   0  0
   18.4956   -4.6389    0.0000 O   0  0
   14.9341   -6.4057    0.0000 C   0  0
   14.2197   -5.9922    0.0000 C   0  0
   13.5062   -6.4047    0.0000 C   0  0
   13.5065   -7.2308    0.0000 C   0  0
   14.2264   -7.6424    0.0000 C   0  0
   14.9371   -7.2275    0.0000 C   0  0
   12.7928   -7.6449    0.0000 O   0  0
   12.0774   -7.2341    0.0000 C   0  0
   12.0791   -6.4118    0.0000 C   0  0
   11.3643   -6.0010    0.0000 C   0  0
   10.6498   -6.4152    0.0000 C   0  0
   10.6544   -7.2447    0.0000 C   0  0
   11.3695   -7.6517    0.0000 C   0  0
    9.9336   -6.0053    0.0000 Cl  0  0
  2 13  1  0
  6  7  1  0
 13 14  2  0
  7  8  1  0
 14 15  1  0
  8  4  1  0
 15 16  2  0
  2  1  2  0
 16 17  1  0
  8  9  1  1
 17 18  2  0
 18 13  1  0
  3  2  2  0
 16 19  1  0
  9 10  2  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
  9 11  1  0
 21 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  7  2  1  0
 24 25  2  0
 25 20  1  0
  5  6  1  0
 23 26  1  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00105>
6.79588001734407

$$$$

          11280715212D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.1249387366083

><pIC50 value against TTDC00105>
8.67778070526608

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
8.45593195564972

><pIC50 value against TTDC00105>
7.67778070526608

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    7.1750   -8.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1667   -9.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4167  -10.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7792   -9.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250  -10.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1750   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -8.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0000   -8.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792  -11.6500    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7750   -8.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375  -10.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125  -10.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -3.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3542   -9.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792  -10.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625  -11.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167  -10.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375  -11.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11 17  2  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  2  1  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 13  1  0     0  0
 26 16  1  0     0  0
 27 26  1  0     0  0
 28  5  1  0     0  0
 29  5  1  0     0  0
 11 18  1  0     0  0
 27  9  1  0     0  0
 21 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00105>
8.18708664335714

$$$$

          11280714442D 1   1.00000     0.00000     0

 39 40  0     1  0            999 V2000
    6.6875   -9.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9667   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -9.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6875   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6792   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
 11  5  1  6     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  3  9  1  6     0  0
 10 19  2  0     0  0
 11  8  1  0     0  0
 12 13  1  0     0  0
 13 25  2  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
  7 22  1  1     0  0
 23  4  1  0     0  0
 24 30  2  0     0  0
 25 31  1  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34  9  1  0     0  0
 35 11  1  0     0  0
 36 23  1  0     0  0
 37 35  1  0     0  0
 38 37  1  0     0  0
 39 38  1  0     0  0
 13 24  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.23657200643706

><pIC50 value against TTDC00105>
6.16115090926275

$$$$

          11280715102D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    6.0917   -1.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5125   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -2.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9750   -3.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9750   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875   -2.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5000   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4625   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0375   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 16  1  0     0  0
 12 15  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 10  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 22 21  2  0     0  0
 12  4  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.26042765554991

><pIC50 value against TTDC00105>
6.16877030613294

$$$$

          11280715022D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    2.7125   -4.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9917   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -4.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5667   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -5.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1250   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1500   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.8708   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2750   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12  4  2  0     0  0
 13 21  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  4  1  0     0  0
 21 11  1  0     0  0
 22 13  1  0     0  0
 23 25  1  0     0  0
 24 18  1  0     0  0
 25 19  2  0     0  0
 26 22  1  0     0  0
 27  6  1  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
 30 29  1  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 28  1  0     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
 16  9  2  0     0  0
 21 30  1  0     0  0
 24 23  2  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00105>
6.06550154875643

$$$$

  Mrv0541 04051115152D          

 27 27  0  0  0  0            999 V2000
    1.1139   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3994    1.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3151   -0.0925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    0.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0296    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7440   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -0.0155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7706   -1.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDC00105>
5.22184874961636

$$$$

          11280714442D 1   1.00000     0.00000     0

 40 41  0     1  0            999 V2000
    3.6167   -9.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -2.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9042   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -9.5625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0500   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -9.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292  -10.3875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7625   -9.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9042   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.1917   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500  -10.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292  -11.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167  -10.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -9.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
 11  6  1  6     0  0
  7  3  1  0     0  0
  8 17  2  0     0  0
  9  7  1  0     0  0
  4 10  1  6     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 26  1  0     0  0
 14  3  2  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17 23  1  0     0  0
 18 22  2  0     0  0
 19  2  1  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
  7 24  1  1     0  0
 25  5  1  0     0  0
 26 32  2  0     0  0
 27 31  1  0     0  0
 28  6  1  0     0  0
 29 30  1  0     0  0
 30 24  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 10  1  0     0  0
 34 10  1  0     0  0
 35 10  1  0     0  0
 36 11  1  0     0  0
 37 25  1  0     0  0
 38 36  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 13 27  2  0     0  0
  8 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.4089353929735

><pIC50 value against TTDC00105>
7.43179827593301

$$$$

          11280715172D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    2.4292   -1.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8292   -1.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5292   -1.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8250   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -2.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6625   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250    1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6417   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 21  2  0     0  0
 12  3  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 23  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 25  1  0     0  0
 20 10  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24  8  1  0     0  0
 25 12  1  0     0  0
 26 31  2  0     0  0
 27 15  2  0     0  0
 28 22  1  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 27  1  0     0  0
 16 17  2  0     0  0
 26 11  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.20065945054642

><pIC50 value against TTDC00105>
8.20760831050175

$$$$

          11280715072D 1   1.00000     0.00000     0

 40 41  0     1  0            999 V2000
    2.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3500   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  9  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11 21  1  0     0  0
 12 22  1  0     0  0
  3 13  1  6     0  0
 14  4  2  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18  4  1  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 23 28  2  0     0  0
 24  7  1  0     0  0
 25 35  1  0     0  0
 26 23  1  0     0  0
 27 30  2  0     0  0
 28 31  1  0     0  0
 29 19  1  0     0  0
 30 25  1  0     0  0
 31 25  2  0     0  0
 32 13  1  0     0  0
 33 34  1  0     0  0
  8 34  1  1     0  0
 35 33  1  0     0  0
 36 32  1  0     0  0
 37 32  1  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
 40 38  1  0     0  0
 23 27  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDC00104>
11

><pIC50 value against TTDC00105>
9.09691001300806

$$$$

          11280715102D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.2417   -3.6542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6542   -3.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9417   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -4.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17 10  1  0     0  0
 18 13  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 13 15  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00105>
7.15490195998574

$$$$

          11280715382D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    6.1917   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -4.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9167   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -4.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4792   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -6.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
 14  6  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
  9 13  1  1     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17  6  1  0     0  0
 18 13  1  0     0  0
 19 22  1  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 19  1  0     0  0
 26 15  2  0     0  0
 27 15  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 28  1  0     0  0
 32 27  2  0     0  0
 33 26  1  0     0  0
 34 32  1  0     0  0
 34 33  2  0     0  0
 19 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.65757731917779

><pIC50 value against TTDC00105>
6.85387196432176

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00105>
7.65757731917779

$$$$

          11280715342D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    7.1792   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -4.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    7.8875   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8875   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -5.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3250   -4.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1792   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8875   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -3.5875    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  1  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  4  7  1  6     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15 13  1  0     0  0
 16 22  1  0     0  0
 17 18  1  0     0  0
  8 18  1  1     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25 16  2  0     0  0
 26 16  1  0     0  0
 27 26  2  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
 28 32  2  0     0  0
 30 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
7.88605664769316

$$$$

          11280715172D 1   1.00000     0.00000     0

 44 46  0     0  0            999 V2000
    4.0750   -4.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4750   -4.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1750   -4.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6250   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5875   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -5.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500   -4.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000   -3.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -5.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3042   -6.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  8  1  0     0  0
 15  7  2  0     0  0
 16 10  1  0     0  0
 17 14  2  0     0  0
 18  5  2  0     0  0
 19  5  1  0     0  0
 20 10  2  0     0  0
 21  3  1  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 34  1  0     0  0
 30 19  1  0     0  0
 31 17  1  0     0  0
 32 26  1  0     0  0
 33 35  1  0     0  0
 34 21  1  0     0  0
 35 29  1  0     0  0
 36 24  1  0     0  0
 37 25  1  0     0  0
 38 31  1  0     0  0
 39 32  1  0     0  0
 40 33  2  0     0  0
 41 33  1  0     0  0
 42 41  2  0     0  0
 43 40  1  0     0  0
 44 42  1  0     0  0
 26 28  1  0     0  0
 17 15  1  0     0  0
 44 43  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDC00105>
8.60205999132796

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
  3 13  1  1     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  2  0     0  0
 19 21  1  0     0  0
 20  4  1  0     0  0
 21 22  1  0     0  0
 22 17  2  0     0  0
 23 16  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
  8 15  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00105>
8.09691001300806

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    7.2542   -9.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -9.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667  -10.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917   -9.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375  -10.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.2000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1125   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -2.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5375   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
 12  5  1  6     0  0
  6 13  1  0     0  0
  7  2  1  0     0  0
  8  9  1  0     0  0
  9  6  2  0     0  0
 10  7  1  0     0  0
  3 11  1  6     0  0
 12 10  1  0     0  0
 13 22  1  0     0  0
 14 19  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  5  2  0     0  0
 18  6  1  0     0  0
 19 18  2  0     0  0
  7 20  1  1     0  0
 21  4  1  0     0  0
 22 30  2  0     0  0
 23 29  1  0     0  0
 24  8  1  0     0  0
 25  5  1  0     0  0
 26 14  1  0     0  0
 27 28  1  0     0  0
 28 20  1  0     0  0
 29 27  2  0     0  0
 30 27  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 11  1  0     0  0
 34 12  1  0     0  0
 35 21  1  0     0  0
 36 34  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
 13 23  2  0     0  0
 14  8  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00105>
7.72124639904717

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
8.25963731050576

><pIC50 value against TTDC00105>
5.79588001734407

$$$$

          11280715072D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    2.6000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -2.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
  5 11  1  1     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18 20  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 17  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 29  1  0     0  0
 32 27  1  0     0  0
 31 30  1  0     0  0
 32 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.48148606012211

><pIC50 value against TTDC00105>
7.59687947882418

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 32  0     1  0            999 V2000
    3.5792   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8500   -2.5125    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0208   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3000   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -2.0875    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7375   -2.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4125   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -4.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  9  7  1  6     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
  8 17  1  1     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 14  2  0     0  0
 21 17  1  0     0  0
 22 25  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 26  1  0     0  0
 26 28  1  0     0  0
 27 21  1  0     0  0
 28 27  1  0     0  0
 29 22  1  0     0  0
 30 19  2  0     0  0
 31 20  1  0     0  0
 32 31  2  0     0  0
 32 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.46852108295774

><pIC50 value against TTDC00105>
6.24412514432751

$$$$

          11280715242D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -1.6375   -1.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6458   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.5167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1833   -2.0250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4750   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6708   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0750   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.2917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2458   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500    1.8250    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.7208   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  6     0  0
  7  9  1  1     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14 18  1  0     0  0
 15 14  1  0     0  0
 16  9  2  0     0  0
 17 13  1  0     0  0
 18 28  2  0     0  0
 19 27  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 12 22  1  6     0  0
 23  9  1  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 29  2  0     0  0
 28 29  1  0     0  0
 29 34  1  0     0  0
 30 24  1  0     0  0
 31  4  1  0     0  0
 32  5  1  0     0  0
 33 22  1  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 31  2  0     0  0
  4  5  2  0     0  0
 12 17  1  0     0  0
 35 36  1  0     0  0
 19 14  2  0     0  0
 26 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.20760831050175

><pIC50 value against TTDC00105>
7.22184874961636

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00105>
5.92081875395237

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDC00105>
6.88605664769316

$$$$

          05140812122D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    8.9934   -7.3390    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7098   -6.9392    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4261   -7.3390    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7098   -6.1441    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1424   -6.9392    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2770   -6.9392    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8517   -6.5348    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5610   -7.6296    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7252   -6.2525    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5565   -6.9490    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2637   -6.5481    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2723   -5.7313    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5675   -5.3171    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8543   -5.7196    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9900   -5.3236    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7027   -5.7455    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4223   -5.3392    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4305   -4.5112    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7128   -4.0912    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9961   -4.4998    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1454   -4.1037    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8587   -4.5247    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5779   -4.1174    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5848   -3.2893    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8667   -2.8703    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1506   -3.2800    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7175   -3.2640    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7102   -2.4356    0.0000 F   0  0  0  0  0  0           0  0  0
   15.5447   -3.2626    0.0000 F   0  0  0  0  0  0           0  0  0
   13.8904   -3.2665    0.0000 F   0  0  0  0  0  0           0  0  0
  5  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  5  9  2  0     0  0
 17 18  2  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
  3  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
  1  6  1  0     0  0
 21 22  2  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
  5  7  1  0     0  0
 23 24  2  0     0  0
  7 14  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 18 21  1  0     0  0
 11 12  1  0     0  0
 19 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  2  4  2  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.51144928349956

><pIC50 value against TTDC00105>
6.01772876696043

$$$$

          11280715192D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    6.2542   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -8.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -9.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6792   -8.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1542  -10.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0125   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -9.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2542   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917  -10.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8250  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -8.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2542   -8.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667  -12.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -9.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125  -10.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792  -10.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -12.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -8.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -8.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -7.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9292  -12.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -9.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417  -10.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167  -11.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167  -11.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
 13  2  2  0     0  0
  6 14  1  6     0  0
  7 15  1  1     0  0
 16  4  2  0     0  0
 17 11  2  0     0  0
 18 20  1  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27  9  1  0     0  0
 10 28  1  6     0  0
 29 15  1  0     0  0
 30 18  1  0     0  0
 31 12  1  0     0  0
 32 29  1  0     0  0
 33 29  1  0     0  0
 34 27  2  0     0  0
 35 28  1  0     0  0
 36 30  1  0     0  0
 37 34  1  0     0  0
 38 35  1  0     0  0
 12  8  1  0     0  0
 37 31  2  0     0  0
 20 22  2  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.21467016498923

><pIC50 value against TTDC00105>
8.29242982390206

$$$$

          11280715172D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    0.6792   -0.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0792   -0.4292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2208   -0.9417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7083   -1.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7083   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1083   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9458   -0.0042    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0208   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 10  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 27  2  0     0  0
 32 26  1  0     0  0
 33 31  1  0     0  0
 19 21  2  0     0  0
 33 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.37468754903833

><pIC50 value against TTDC00105>
7.98716277529483

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -1.1417    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
  3 13  1  1     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19 20  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
  8 15  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00105>
8.35654732351381

$$$$

          11280715092D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    6.0625   -2.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -2.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -4.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -2.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6750   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6375   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 19  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27 29  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 22 14  1  0     0  0
 12  4  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
6.79048498545737

$$$$

          11280714442D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    2.6000   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -3.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1667   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -3.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4542   -3.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7417   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -5.0792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2583   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -2.6042    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  9  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
  4 13  1  6     0  0
  8 14  1  1     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
 19 22  2  0     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 13  1  0     0  0
 25  9  1  0     0  0
 26 19  1  0     0  0
 27 15  1  0     0  0
 28 15  2  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 33  2  0     0  0
 19 23  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.45593195564972

><pIC50 value against TTDC00105>
7.74472749489669

$$$$

          11280714552D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    1.6417   -3.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9167   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3542   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -4.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -6.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0667   -6.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3417   -7.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -8.7292    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  2  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11 10  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  5  2  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 16  1  0     0  0
 22  4  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 22  1  0     0  0
 26 17  1  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
 18 20  1  0     0  0
 11 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00105>
7.22184874961636

$$$$

  CDK    9/16/09,9:57

 52 55  0  0  0  0  0  0  0  0999 V2000
    7.7166   -5.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398   -5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506   -4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -4.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809   -4.9165    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7756   -4.9124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   -4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7776   -5.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743   -4.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0090   -4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339   -4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -3.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500   -4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5929   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019   -2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9873   -1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1801   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8468   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0009    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4273   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4858    3.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7293    3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1575    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    3.2920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0679   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4769   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4839   -4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4910   -5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841   -6.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180   -5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019   -2.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0608   -2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2877    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6939    0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600    0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9518   -2.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9448   -1.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 20 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 12 16  1  1  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  8  1  0  0  0  0 
 32 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 35  1  0  0  0  0 
 17 18  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  6  0  0  0 
  8  9  1  0  0  0  0 
 37 38  1  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
 19 20  2  0  0  0  0 
 36 42  1  0  0  0  0 
 20 21  1  0  0  0  0 
 36 43  2  0  0  0  0 
 21 17  2  0  0  0  0 
 42 44  1  0  0  0  0 
  2  3  1  0  0  0  0 
 44 45  1  0  0  0  0 
  8 11  2  0  0  0  0 
 44 46  1  1  0  0  0 
 22 23  2  0  0  0  0 
 46 47  1  0  0  0  0 
  5  6  2  0  0  0  0 
 47 48  1  0  0  0  0 
 23 24  1  0  0  0  0 
  9 12  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  2  0  0  0  0 
 24 25  2  0  0  0  0 
 45 51  2  0  0  0  0 
  6  1  1  0  0  0  0 
 45 52  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.71669877129645

><pIC50 value against TTDC00105>
7.39794000867204

$$$$

          11280715082D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
   -4.4458   -3.8292    0.0000 P   0  0  3  0  0  0           0  0  0
   -2.3083   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0208   -3.8292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8750   -4.2417    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1583   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3083   -5.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8750   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4125   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.2458   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -3.0042    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  7  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
  5 10  1  6     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14  1  1  0     0  0
 15 26  1  0     0  0
 16 19  1  0     0  0
  4 17  1  1     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 12  1  0     0  0
 23 10  1  0     0  0
 24 27  1  0     0  0
 25 17  1  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 28 16  1  0     0  0
 29 24  2  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 23  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 38 33  1  0     0  0
 16 18  2  0     0  0
 37 36  1  0     0  0
 38 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00105>
6.55752023093555

$$$$

          11280715172D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    1.8792   -3.8750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2792   -3.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9792   -4.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.0458   -2.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1167   -6.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2333   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -1.1250    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  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 16  2  0     0  0
 19 15  1  0     0  0
 20 25  1  0     0  0
 21 10  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 26  1  0     0  0
 25 14  1  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
 17 19  2  0     0  0
 37 35  1  0     0  0
 36 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00105>
8.79588001734407

$$$$

          11280714442D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    7.5375   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -8.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2500   -8.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2500   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.5500    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9625   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -9.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -8.5500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3917   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -7.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -9.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -7.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -7.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1042   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042  -10.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375  -10.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -7.7250    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  1  1  0     0  0
  5  1  1  0     0  0
 11  6  1  6     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  4  9  1  6     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12 18  1  0     0  0
 13  1  2  0     0  0
 14  3  2  0     0  0
 15 10  2  0     0  0
 16  6  2  0     0  0
  7 17  1  1     0  0
 18 27  2  0     0  0
 19 26  1  0     0  0
 20  5  1  0     0  0
 21 15  1  0     0  0
 22  6  1  0     0  0
 23 24  1  0     0  0
 24 17  1  0     0  0
 25 21  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 10  1  0     0  0
 29 28  2  0     0  0
 30  9  1  0     0  0
 31  9  1  0     0  0
 32  9  1  0     0  0
 33 11  1  0     0  0
 34 29  1  0     0  0
 35 20  2  0     0  0
 36 20  1  0     0  0
 37 33  1  0     0  0
 38 37  1  0     0  0
 39 38  1  0     0  0
 40 36  2  0     0  0
 41 35  1  0     0  0
 42 40  1  0     0  0
 42 41  2  0     0  0
 12 19  2  0     0  0
 34 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.55284196865778

><pIC50 value against TTDC00105>
7.56863623584101

$$$$

          11280715292D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    5.6250   -7.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6042   -7.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8625   -8.3042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2292   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -7.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -6.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -6.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -9.8000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4750   -8.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -9.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -8.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9 11  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 10  1  0     0  0
 20 14  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 16 17  2  0     0  0
 22  9  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.3767507096021

><pIC50 value against TTDC00105>
7.50863830616573

$$$$
