
          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 TTDC00147>
6.74472749489669

$$$$

          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 TTDC00147>
6.69250396208679

$$$$

          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
    4.7792   -1.5292    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
    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
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    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
   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 TTDC00147>
6.51999305704285

$$$$

  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 TTDC00147>
5.35654732351381

$$$$

  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
    0.3534    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9968   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    4.1340   -1.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    0.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   -0.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  4  1  0  0  0  0
  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
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00147>
8.52287874528034

$$$$

          11280715062D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    3.3000   -2.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -3.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5000   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0125   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -2.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7042   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -2.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -2.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0417   -3.5375    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6542   -3.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7000   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1042   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -3.0625    0.0000 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  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 20  1  0     0  0
 12 10  2  0     0  0
 13 21  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  9  1  0     0  0
 20 27  2  0     0  0
 21 24  1  0     0  0
 22 13  1  0     0  0
 23  6  1  0     0  0
 24 15  2  0     0  0
 25 14  1  0     0  0
 26 22  1  0     0  0
 27 28  1  0     0  0
 28 22  2  0     0  0
 29 26  2  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 25 21  2  0     0  0
 20 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00147>
5.2839966563652

$$$$

          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
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    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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    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  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 TTDC00147>
6.93181413825384

$$$$

  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
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   -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
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   -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
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  5 20  1  1  0  0  0
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 24  9  1  0  0  0  0
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 16 15  1  0  0  0  0
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 20 21  1  0  0  0  0
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 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 TTDC00147>
7.60205999132796

$$$$

          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
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   -0.8687    0.7527    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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  8 10  1  6     0  0
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  1  2  1  0     0  0
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 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 TTDC00147>
6.58670023591875

$$$$

  CDK    9/16/09,9:57

 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.2583   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    2.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    1.1316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    1.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    0.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -1.4951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -2.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -0.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    0.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709   -1.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
 15 16  3  0  0  0  0 
  1  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 18 20  2  0  0  0  0 
  3  4  1  0  0  0  0 
 18 21  2  0  0  0  0 
 19  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
 12  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 26  1  0  0  0  0 
 11 13  1  0  0  0  0 
 23 27  2  0  0  0  0 
 23 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 22 29  2  0  0  0  0 
  1  2  1  0  0  0  0 
 22 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.55284196865778

><pIC50 value against TTDC00147>
5.0565054840939

$$$$

          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 TTDC00147>
5.05749589383192

$$$$

          11280715062D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    3.7000   -2.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5167   -4.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1000   -3.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9000   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9000   -2.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7292   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1042   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4750   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -3.2375    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0542   -3.3625    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5167   -2.0042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2833   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -2.7625    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  6  1  0     0  0
  6  4  1  0     0  0
  7 15  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  9  1  0     0  0
 15 24  1  0     0  0
 16 14  2  0     0  0
 17 25  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23  2  1  0     0  0
 24 31  2  0     0  0
 25 28  1  0     0  0
 26 17  1  0     0  0
 27  9  1  0     0  0
 28 19  2  0     0  0
 29 18  1  0     0  0
 30 26  1  0     0  0
 31 32  1  0     0  0
 32 26  2  0     0  0
 33 30  2  0     0  0
 34  5  1  0     0  0
 29 25  2  0     0  0
 24 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00147>
5.69897000433602

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.3625   -4.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8292   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -3.6417    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3542   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1875   -4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3542   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -7.2250    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  6  1  0     0  0
  5  3  2  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  6  2  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
  8 24  1  6     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 28 29  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.04575749056067

><pIC50 value against TTDC00147>
6.44369749923271

$$$$

          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 TTDC00147>
7.65757731917779

$$$$

          11280715072D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    3.4875   -0.4000    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0667   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6875   -1.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8167   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6875   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0792   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0500   -0.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2000   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417    1.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2000   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -0.9417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8417   -1.0667    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3042    0.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2917   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9125   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -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  4  1  0     0  0
  6 15  1  0     0  0
  7  5  1  0     0  0
  3  8  1  6     0  0
  9  1  1  0     0  0
 10 13  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15 23  1  0     0  0
 16 14  2  0     0  0
 17 24  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 31  2  0     0  0
 24 28  1  0     0  0
 25 17  1  0     0  0
 26  8  1  0     0  0
 27 18  1  0     0  0
 28 19  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
 31 32  1  0     0  0
 32 25  2  0     0  0
 33  7  1  0     0  0
 34  7  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
 27 24  2  0     0  0
 10  7  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00147>
5.08092190762393

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -8.4292    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  2  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 18  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 19  2  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23 15  1  0     0  0
 24 22  1  0     0  0
 25 14  1  0     0  0
 26 24  1  0     0  0
 23 24  2  0     0  0
 17  9  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00147>
7.52287874528034

$$$$

          11280715312D 1   1.00000     0.00000     0

 21 22  0     1  0            999 V2000
    0.4917   -1.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1542   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -1.9250    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2958   -1.6667    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9083   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9625   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -1.4625    0.0000 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  1  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 15  2  0     0  0
 15 13  1  0     0  0
 16 12  2  0     0  0
  3 17  1  1     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
  4 20  1  1     0  0
 21 19  1  0     0  0
  3  7  1  0     0  0
 16 14  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.31875876262441

><pIC50 value against TTDC00147>
7.03621217265444

$$$$

  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 TTDC00147>
8.69897000433602

$$$$

          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
    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   -4.0042    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
    9.0667   -4.8292    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
    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
    9.7792   -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
   11.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4875   -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
   11.2042   -3.5917    0.0000 C   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
    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  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 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  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 TTDC00147>
6.34198860334289

$$$$

          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 TTDC00147>
5.21112488422458

$$$$

          11280714552D 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
    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
    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
    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
    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
   -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
   -2.0583   -1.7042    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
    6.8042   -3.7417    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
    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
    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
    7.5250   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -4.9792    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  1  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  8  1  0     0  0
 12 17  1  0     0  0
 13 12  1  0     0  0
 14  7  1  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 28  2  0     0  0
 18 27  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21  4  1  0     0  0
 22 16  1  0     0  0
 23  5  1  0     0  0
 24  5  1  0     0  0
 25 29  1  0     0  0
 26  8  1  0     0  0
 27 22  2  0     0  0
 28 22  1  0     0  0
 29 20  2  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32 31  1  0     0  0
  5  4  1  0     0  0
 12 18  2  0     0  0
 25 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00147>
6.35654732351381

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    5.1125   -2.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -2.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0167   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -5.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9042   -2.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9500   -4.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3167   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  7  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00147>
7.34678748622466

$$$$

          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 TTDC00147>
6.24412514432751

$$$$

          11280715162D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
    2.7667    1.3208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0542    0.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3500    1.3208    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6292    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625    1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2000   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    1.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3417   -2.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9125   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -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
  3  4  1  1     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9 15  2  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 23  1  0     0  0
 13  9  1  0     0  0
 14 18  2  0     0  0
 15 19  1  0     0  0
 16  7  1  0     0  0
 17 21  1  0     0  0
 18 16  1  0     0  0
 19 16  2  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
  3 17  1  0     0  0
 14  9  1  0     0  0
 12 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00147>
5.96457026181545

$$$$

          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 TTDC00147>
5.72307886793423

$$$$

          03140815512D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
   13.3590  -21.0362    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0716  -20.6244    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3600  -21.8622    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7852  -21.0344    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0706  -19.7986    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7873  -19.3868    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5009  -19.8008    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2134  -19.3850    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4977  -20.6226    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9270  -19.7991    0.0000 C   0  0  2  0  0  0           0  0  0
   17.6395  -19.3832    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3573  -19.7973    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0698  -19.3855    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6427  -18.5614    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9280  -20.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6416  -21.0350    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9527  -21.3036    0.0000 N   0  0  0  0  0  0           0  0  0
   18.4045  -20.6882    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5454  -22.0188    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7393  -21.8462    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1901  -22.4552    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4409  -23.2370    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2486  -23.4046    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7968  -22.7937    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7862  -18.5608    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0685  -18.1508    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3559  -18.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6423  -18.1526    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6450  -17.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9304  -16.9120    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2154  -17.3239    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2176  -18.1552    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9344  -18.5637    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  2  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>
6.92081875395237

><pIC50 value against TTDC00147>
5.90657831483776

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    7.2667   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7042   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -7.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   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
    6.7417   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    6.2292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -7.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2167   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 14  1  0     0  0
  4  2  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  3  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14 21  1  0     0  0
 15 20  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 23  1  0     0  0
 21 26  1  0     0  0
 22  7  1  0     0  0
 23 11  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26 19  2  0     0  0
 27 17  1  0     0  0
 21 25  2  0     0  0
  7 15  1  0     0  0
M  CHG  2   1   1  10  -1
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00147>
7.95860731484177

$$$$

  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
    5.2236    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7734   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.6083   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6026   -3.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539    0.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5820   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4979    0.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7932    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    1.7021    0.0000 C   0  0  0  0  0  0  0  0  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  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 TTDC00147>
6.45593195564972

$$$$

          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
    2.1417    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    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
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  2  3  1  0     0  0
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 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 TTDC00147>
8.52287874528034

$$$$

          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 TTDC00147>
7.30102999566398

$$$$

          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 TTDC00147>
7.72124639904717

$$$$

          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
 30 15  1  0     0  0
 31 23  1  0     0  0
 32 23  1  0     0  0
 33 34  1  0     0  0
 34 27  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 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 TTDC00147>
5.97881070093006

$$$$

          11280715312D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.8417   -0.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1250    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    3.4625    0.0000 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 12  1  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  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 14  1  0     0  0
 19 18  1  0     0  0
 20 11  1  0     0  0
 21 23  2  0     0  0
 22 19  1  0     0  0
 23 17  1  0     0  0
 24 16  2  0     0  0
 25 15  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 26  1  0     0  0
 29 26  2  0     0  0
 30 27  1  0     0  0
 31 28  2  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
 24 21  1  0     0  0
  4  6  1  0     0  0
 20 18  2  0     0  0
 33 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00147>
7.05551732784983

$$$$

          11280714542D 1   1.00000     0.00000     0

 29 31  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
    5.3792   -2.9250    0.0000 C   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
   -1.2583   -2.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292   -2.5792    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
    1.8042   -0.0292    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
    5.4667   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -3.9042    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
    3.9500   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.5250   -1.2750    0.0000 O   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
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    0.3792   -0.0292    0.0000 O   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
    3.2375   -2.5125    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  1  1  0     0  0
  7  6  1  0     0  0
  8 13  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13 20  2  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16  8  2  0     0  0
 17 12  1  0     0  0
 18 16  1  0     0  0
 19 14  2  0     0  0
 20 29  1  0     0  0
 21 28  2  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24 22  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  9  1  0     0  0
 28 24  1  0     0  0
 29 24  2  0     0  0
  5  4  1  0     0  0
 21 13  1  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.07058107428571

><pIC50 value against TTDC00147>
5.79588001734407

$$$$

          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
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    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
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    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
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    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
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    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 TTDC00147>
8

$$$$

          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 TTDC00147>
6.2518119729938

$$$$

          11280716012D 1   1.00000     0.00000     0

 78 82  0     1  0            999 V2000
    9.5625   -6.2917    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3083    1.2000    0.0000 S   0  0  3  0  0  0           0  0  0
    9.5500   -5.4667    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2833    0.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8292   -5.0625    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9875   -0.0625    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1167   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
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 75 63  1  0     0  0
 76 65  2  0     0  0
 77 74  2  0     0  0
 78 76  1  0     0  0
 42 27  2  0     0  0
 78 75  2  0     0  0
 20 57  2  0     0  0
 40 26  1  0     0  0
 73 77  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.0087739243075

><pIC50 value against TTDC00147>
6.40120949323689

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.5667   -6.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -4.6125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5167   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.9125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -6.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -7.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -8.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 22  1  0     0  0
 11  3  1  0     0  0
 12  2  1  0     0  0
 13  3  2  0     0  0
 14 20  1  0     0  0
 15  5  2  0     0  0
 16  7  2  0     0  0
 17  5  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 27  2  0     0  0
 23 26  1  0     0  0
 24 12  1  0     0  0
 25  7  1  0     0  0
 26 24  2  0     0  0
 27 24  1  0     0  0
 28 17  1  0     0  0
 21 14  2  0     0  0
 23 10  2  0     0  0
M  CHG  2   3   1  11  -1
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00147>
8.15490195998574

$$$$

          11280715152D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    5.0000   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -3.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -3.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -3.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8542   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167    1.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -5.9417    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  9  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8 12  1  0     0  0
  9 13  2  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12 17  2  0     0  0
 13 17  1  0     0  0
  3 14  1  6     0  0
 15  7  2  0     0  0
 16 10  2  0     0  0
 17 34  1  0     0  0
 18 35  1  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 27  2  0     0  0
 22 14  1  0     0  0
 23  4  1  0     0  0
 24  8  1  0     0  0
 25  9  1  0     0  0
 26 28  2  0     0  0
 27 29  1  0     0  0
 28 22  1  0     0  0
 29 22  2  0     0  0
 30 19  1  0     0  0
  5 31  1  1     0  0
  6 32  1  6     0  0
 33 31  1  0     0  0
 34 33  1  0     0  0
 35 41  1  0     0  0
 36 20  1  0     0  0
 37 23  1  0     0  0
 38 24  1  0     0  0
 39 25  1  0     0  0
 40 32  1  0     0  0
 41 40  1  0     0  0
 21 26  1  0     0  0
  4  8  2  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00147>
5.63827216398241

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    6.1667   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1875   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0375   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -3.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -4.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3375   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.4167    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  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.4089353929735

><pIC50 value against TTDC00147>
7.88605664769316

$$$$

  SciTegic01161211252D

 16 16  0  0  0  0            999 V2000
    6.9569   -7.4333    0.0000 C   0  0
    6.9557   -8.2607    0.0000 C   0  0
    7.6706   -8.6735    0.0000 C   0  0
    8.3870   -8.2602    0.0000 C   0  0
    8.3841   -7.4297    0.0000 C   0  0
    7.6688   -7.0205    0.0000 C   0  0
    7.6663   -6.1955    0.0000 S   0  0
    8.0835   -5.4822    0.0000 N   0  0
    8.9085   -5.4883    0.0000 C   0  0
    9.3157   -6.2058    0.0000 C   0  0
    8.8979   -6.9172    0.0000 O   0  0
   10.1407   -6.2120    0.0000 N   0  0
   10.5478   -6.9295    0.0000 O   0  0
    6.9458   -6.6000    0.0000 O   0  0
    6.9458   -5.7792    0.0000 O   0  0
    7.6704   -9.4985    0.0000 Br  0  0
  8  9  1  0
  4  5  1  0
  9 10  1  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
  3 16  1  0
  7  8  1  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00147>
6.56863623584101

$$$$

  CDK    9/16/09,9:54

 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.1792  -16.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647  -15.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358  -16.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077  -16.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068  -15.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936  -16.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358  -15.4917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417  -14.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108  -15.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607  -15.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242  -14.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298  -13.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513  -13.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688  -13.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583  -12.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474  -11.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502  -17.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647  -17.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358  -17.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
 11 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  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 
  3 22  1  6  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 22 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.83863199776503

><pIC50 value against TTDC00147>
6.62893213772826

$$$$

          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
    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
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    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
  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 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 TTDC00147>
6.4145392704915

$$$$

          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 TTDC00147>
6.60205999132796

$$$$

  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 TTDC00147>
7.65364702554936

$$$$

          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 TTDC00147>
7.67778070526608

$$$$

          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
   10.3250   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9542   -4.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9792   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   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
  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 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 TTDC00147>
8.52287874528034

$$$$

  Mrv0541 04051115152D          

 27 27  0  0  0  0            999 V2000
    3.1865   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.1545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0262   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5941   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0540   -1.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    0.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -0.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    0.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 24  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4 21  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 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
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 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 TTDC00147>
9

$$$$

          11280715202D 1   1.00000     0.00000     0

 46 48  0     1  0            999 V2000
    7.6417   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6792   -7.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6042   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7167   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0792   -6.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4417   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1250   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -6.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5667   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -7.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2792   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -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  1  0     0  0
 28 19  2  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32 23  2  0     0  0
 33 25  1  0     0  0
 34 37  1  0     0  0
 35 24  1  0     0  0
 36 24  1  0     0  0
 37 33  1  0     0  0
 38 28  1  0     0  0
 39 27  2  0     0  0
 40 32  1  0     0  0
 41 29  1  0     0  0
 42 30  2  0     0  0
 43 31  2  0     0  0
 44 42  1  0     0  0
 45 38  2  0     0  0
 46 40  2  0     0  0
 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 TTDC00147>
5.23582386760967

$$$$

          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
    1.9167   -6.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    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
   -0.0958   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7375   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    1.9833    0.0000 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 12  1  0     0  0
  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
 19 14  1  0     0  0
 20 19  1  0     0  0
 21  5  1  0     0  0
 22 20  1  0     0  0
 23 20  2  0     0  0
 24 15  1  0     0  0
 25  7  1  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  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 TTDC00147>
7.50863830616573

$$$$

          11280715312D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    5.0542   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7167    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2667    0.2083    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6542   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3417    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5250    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1375    0.4208    0.0000 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  1  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 23  1  0     0  0
 15 14  2  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
  3 19  1  1     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
  4 22  1  1     0  0
 23 21  1  0     0  0
  3  7  1  0     0  0
 18 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00147>
6.47495519296316

$$$$

  SciTegic10191216032D

 36 39  0  0  0  0            999 V2000
    2.1907   -0.1041    0.0000 C   0  0
    2.6135   -0.8126    0.0000 C   0  0
    3.4340   -0.8007    0.0000 S   0  0
    2.5882    0.6162    0.0000 C   0  0
   -0.6769   -0.8718    0.0000 O   0  0
   -0.2795   -0.1487    0.0000 C   0  0
   -0.7071    0.5569    0.0000 O   0  0
    0.5453   -0.1312    0.0000 N   0  0
    0.9705   -0.8423    0.0000 C   0  0
    1.7917   -0.8269    0.0000 C   0  0
    1.7666    0.6019    0.0000 C   0  0
    0.9391    0.5881    0.0000 C   0  0
    4.2564   -0.7844    0.0000 N   0  0
    3.4482   -1.6255    0.0000 O   0  0
    3.4178    0.0243    0.0000 O   0  0
    3.4131    0.6322    0.0000 O   0  0
    2.1619    1.3227    0.0000 N   0  0
    2.5605    2.0451    0.0000 O   0  0
    4.6804   -1.4904    0.0000 C   0  0
    5.4994   -1.4762    0.0000 C   0  0
    5.9004   -0.7576    0.0000 C   0  0
    5.4763   -0.0516    0.0000 C   0  0
    4.6512   -0.0642    0.0000 C   0  0
    6.7234   -0.7453    0.0000 C   0  0
    7.1466   -1.4548    0.0000 C   0  0
    7.9709   -1.4420    0.0000 C   0  0
    8.3728   -0.7205    0.0000 C   0  0
    7.9444   -0.0103    0.0000 C   0  0
    7.1216   -0.0266    0.0000 C   0  0
    6.6958    0.6802    0.0000 C   0  0
   -1.5017   -0.8892    0.0000 C   0  0
   -1.9995   -0.2290    0.0000 C   0  0
   -2.7786   -0.5005    0.0000 C   0  0
   -2.7612   -1.3255    0.0000 C   0  0
   -1.9713   -1.5636    0.0000 C   0  0
   -1.7001   -2.3429    0.0000 O   0  0
 17 18  1  0
 13 19  1  0
  5  6  1  0
  1  4  1  0
  8 12  1  0
  9 10  1  0
 10  1  1  0
 13 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 11  1  0
 11 12  1  0
 24 25  2  0
  6  7  2  0
 25 26  1  0
  3 13  1  0
 26 27  2  0
  2  3  1  0
 27 28  1  0
  3 14  2  0
 28 29  2  0
 29 24  1  0
 21 24  1  0
  6  8  1  0
 29 30  1  0
  3 15  2  0
 31  5  1  0
 31 32  1  0
  8  9  1  0
  4 16  2  0
  4 17  1  0
 32 33  1  0
 33 34  1  0
 35 34  1  0
 35 31  1  0
  1  2  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00104>
6.27002571430044

><pIC50 value against TTDC00147>
5.30111686324741

$$$$

          11280714552D 1   1.00000     0.00000     0

 30 32  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
    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
    1.8042   -1.6875    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
    1.8042    0.7875    0.0000 O   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
    2.5250   -1.2750    0.0000 O   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
   -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
   -2.0583   -1.7042    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
    0.3792   -0.0292    0.0000 O   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
    3.2375   -2.5125    0.0000 C   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
    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
    6.8042   -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  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13 18  2  0     0  0
 14 11  2  0     0  0
 15 13  1  0     0  0
 16 12  1  0     0  0
 17 24  2  0     0  0
 18 25  1  0     0  0
 19  4  1  0     0  0
 20 16  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23  8  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 15  2  0     0  0
 27 15  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
  5  4  1  0     0  0
 17 13  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.05060999335509

><pIC50 value against TTDC00147>
5.95860731484178

$$$$

          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 TTDC00147>
6.95860731484177

$$$$

          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 TTDC00147>
6.18442225167573

$$$$

  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 TTDC00147>
5.30102999566398

$$$$

          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 TTDC00147>
5.41005039867429

$$$$

          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 TTDC00147>
5.63827216398241

$$$$

          11280715132D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    4.7292    0.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0125   -0.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3125    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7542    3.7500    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  1  2  0     0  0
  7  1  2  0     0  0
  8 19  1  0     0  0
  9  8  3  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 15  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21  9  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.56863623584101

><pIC50 value against TTDC00147>
5.72239078569591

$$$$

          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 TTDC00147>
6.59345981956605

$$$$

  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 TTDC00147>
5.61978875828839

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.7000   -6.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -6.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2042   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -8.2167    0.0000 N   0  3  0  0  0  0           0  0  0
    7.2500   -4.6500    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6667   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -8.0542    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7625   -4.9500    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1875   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -8.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -6.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1500   -5.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7292   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -7.6292    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  4  1  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 20  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  3  1  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 24  1  0     0  0
 20 25  2  0     0  0
 21 14  1  0     0  0
 22  2  1  0     0  0
 23  4  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 18  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 23 28  2  0     0  0
 19 11  2  0     0  0
M  CHG  4   5   1   6   1  12  -1  13  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00147>
7.74472749489669

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.0500   -7.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5167   -7.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -4.6167    0.0000 N   0  3  0  0  0  0           0  0  0
    5.0042   -6.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5667   -7.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -8.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -7.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -4.9167    0.0000 O   0  5  0  0  0  0           0  0  0
    7.0917   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0500   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -6.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -8.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4292   -5.5250    0.0000 O   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  3  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 25  1  0     0  0
 21 24  2  0     0  0
 22 15  1  0     0  0
 23 26  1  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26 19  2  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 17  1  0     0  0
 27 23  2  0     0  0
 21 10  1  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00147>
8.04575749056067

$$$$

          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 TTDC00147>
5.85387196432176

$$$$

  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
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    1.8833   -2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   -1.6891    1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  9  1  0  0  0  0
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  4  7  1  0  0  0  0
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 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  2  0  0  0  0
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 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 TTDC00147>
5.65757731917779

$$$$

  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 TTDC00147>
6.57186520597121

$$$$

          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 TTDC00147>
5.67778070526608

$$$$

          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
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   -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 TTDC00147>
5.83863199776503

$$$$

          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
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    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
   10.3250   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    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
  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 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 TTDC00147>
5.96657624451305

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    1.6292   -3.7125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2292   -2.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8292   -3.9250    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4292   -2.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
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 29  9  1  0     0  0
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 35 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.4089353929735

><pIC50 value against TTDC00147>
5.60205999132796

$$$$

  Mrv0541 04051115152D          

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M  END

><pIC50 value against TTDC00104>
7.87614835903291

><pIC50 value against TTDC00147>
7.68824613894425

$$$$

  Mrv0541 04051115152D          

 28 30  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
9.65757731917779

><pIC50 value against TTDC00147>
6.63264407897398

$$$$

          11280715132D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
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 11  3  1  0     0  0
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  5 14  1  6     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
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 19  9  1  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
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 30 24  2  0     0  0
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 32 20  1  0     0  0
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 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 TTDC00147>
6.51999305704285

$$$$

          11280715062D 1   1.00000     0.00000     0

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  7  1  2  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10 18  1  0     0  0
 11  9  2  0     0  0
 12 19  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18 27  2  0     0  0
 19 23  2  0     0  0
 20 12  1  0     0  0
 21  6  1  0     0  0
 22 13  2  0     0  0
 23 14  1  0     0  0
 24  3  1  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
 27 28  1  0     0  0
 28 20  2  0     0  0
 29 24  1  0     0  0
 22 19  1  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.45593195564972

><pIC50 value against TTDC00147>
5.34678748622466

$$$$

          11280715172D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
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    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
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    3.8167    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3000   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.3542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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    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
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    2.3917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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    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 TTDC00147>
6.98296666070122

$$$$

  CDK    9/16/09,9:54

 53 57  0  0  0  0  0  0  0  0999 V2000
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   -0.2460  -25.1732    0.0000 N   0  0  0  0  0  0  0  0  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 
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  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 
  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 
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 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 TTDC00147>
5.68973163336755

$$$$

          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
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    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
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    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 TTDC00147>
6.19178902707578

$$$$

          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
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   10.8792   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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 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 TTDC00147>
5.29073003902417

$$$$

  CDK    9/16/09,9:54

 26 27  0  0  0  0  0  0  0  0999 V2000
   11.6958   -9.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4103   -9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4103   -8.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8392   -9.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2682   -9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9827   -9.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2682   -8.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9814   -9.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8392   -8.7583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642   -8.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0143   -8.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5508   -7.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452   -6.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8237   -6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062   -6.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1153   -7.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8167   -5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -5.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2439   -5.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9543   -5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9478   -4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2248   -3.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5173   -4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  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 
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDC00147>
5.8153085691824

$$$$

          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 TTDC00147>
6.06048074738138

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 24  0     0  0            999 V2000
    6.2375   -3.0125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -2.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9500   -4.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -2.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -4.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -2.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -2.6000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6792   -3.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5792   -4.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8000   -3.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6250   -3.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4042   -4.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7917   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -5.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6625   -5.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3542   -5.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1667   -3.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6042   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -4.0792    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
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.18045606445813

><pIC50 value against TTDC00147>
7.10790539730952

$$$$

          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 TTDC00147>
6.34198860334289

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.7042   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -7.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2667   -4.3542    0.0000 N   0  3  0  0  0  0           0  0  0
    6.2292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6542   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -4.6542    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -7.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -9.1917    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  9  1  0     0  0
  7 18  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 19  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 25  1  0     0  0
  7 17  1  0     0  0
 26 27  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00147>
8.22184874961636

$$$$

          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
    6.1667   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    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 TTDC00147>
8.30102999566398

$$$$

          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 TTDC00147>
5.60205999132796

$$$$

          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
   -1.7307   -5.4115    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7269   -6.2427    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0105   -6.6514    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4463   -5.0009    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4461   -4.1717    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1608   -3.7611    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8752   -4.1756    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8703   -5.0048    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1550   -5.4116    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5913   -3.7659    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5946   -2.9409    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8818   -2.5256    0.0000 C   0  0  0  0  0  0           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
 10 13  2  0     0  0
 25 26  1  0     0  0
  6  7  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.4089353929735

><pIC50 value against TTDC00147>
6.34678748622466

$$$$

          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
    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
    4.7375    2.2500    0.0000 F   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
    4.7542    0.8208    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
    3.1042    0.8000    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
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    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
    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>
10.2218487496164

><pIC50 value against TTDC00147>
6.52870828894106

$$$$

  Mrv0541 04051115152D          

 33 35  0  0  0  0            999 V2000
   -0.4257    2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    3.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    3.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    3.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    1.4632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2888    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    0.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    0.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -0.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7797   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -0.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -3.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -2.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    3.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    3.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -1.0479    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 25 10  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 27 20  1  0  0  0  0
 29 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00147>
10

$$$$

          11280715202D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    3.3417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -4.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8167   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3042   -4.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -4.9417    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  2  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11  3  2  0     0  0
  7 12  1  1     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
  6 16  1  6     0  0
 17 22  2  0     0  0
 18 15  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 18  2  0     0  0
 22 19  1  0     0  0
 23 17  1  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26 24  2  0     0  0
 27 26  1  0     0  0
  2 28  1  1     0  0
  5  8  1  0     0  0
 27 25  2  0     0  0
 21 17  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.38933983691012

><pIC50 value against TTDC00147>
6.02410886359821

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.5625   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6500   -8.0875    0.0000 N   0  3  0  0  0  0           0  0  0
    7.1292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    6.0792   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -8.6875    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6500   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -7.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -6.8750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5625   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 11  2  0     0  0
  5 14  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11 20  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 23  2  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17  2  1  0     0  0
 18  3  2  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 28  1  0     0  0
 24 27  2  0     0  0
 25  8  1  0     0  0
 26 17  1  0     0  0
 27 26  1  0     0  0
 28 26  2  0     0  0
 29 22  1  0     0  0
  8  4  1  0     0  0
 14 24  1  0     0  0
M  CHG  4   3   1   5   1  15  -1  16  -1
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00147>
8

$$$$

          11280715012D 1   1.00000     0.00000     0

 29 29  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
    3.2542    1.5333    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
    2.2167    0.3333    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
    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    2.1333    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
    3.0250   -4.5042    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 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 18  2  0     0  0
 28 17  1  0     0  0
 29 27  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.22184874961636

><pIC50 value against TTDC00147>
5.15490195998574

$$$$

          11280714592D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
    3.2917   -4.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5792   -4.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3167   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8875   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4750   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -5.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -4.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -5.1417    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  2  1  0     0  0
  5  3  2  0     0  0
  6  4  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 15  1  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14  6  2  0     0  0
 15  9  2  0     0  0
 16  6  1  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
  4 19  1  1     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 18 12  1  0     0  0
 10 11  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00147>
6.5654310959658

$$$$

  CDK    9/16/09,9:54

 43 44  0  0  0  0  0  0  0  0999 V2000
    8.8139  -14.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314  -13.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964  -13.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789  -14.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615  -13.5914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964  -12.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -14.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314  -12.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -12.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -11.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663  -12.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -14.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663  -13.5914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6837  -14.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013  -13.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6837  -14.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013  -15.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7169  -15.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3025  -16.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4966  -16.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9444  -16.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1968  -17.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0066  -17.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5554  -17.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1187  -14.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013  -12.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1187  -14.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8362  -13.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440  -14.0056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239  -14.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542  -14.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319  -13.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971  -14.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703  -14.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436  -14.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833  -14.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101  -14.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  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  1  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  1  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  1  0  0  0  0 
 18 27  1  0  0  0  0 
 37 38  1  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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 40 41  1  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  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.85387196432176

><pIC50 value against TTDC00147>
6.0087739243075

$$$$

          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 TTDC00147>
8.45593195564972

$$$$

          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 TTDC00147>
7.2839966563652

$$$$

          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 TTDC00147>
6.11125903931711

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.2667   -5.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -8.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -5.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -6.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500  -10.0792    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  6  1  0     0  0
  5 12  1  0     0  0
  6 16  1  0     0  0
  7  3  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 25  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16 27  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 32  1  0     0  0
 26 31  2  0     0  0
 27 29  2  0     0  0
 28 18  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 22  1  0     0  0
 34 15  2  0     0  0
 35 15  1  0     0  0
 36 35  2  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
 27 30  1  0     0  0
 12 26  1  0     0  0
 37 38  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00147>
7.82390874094432

$$$$

  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
    6.8736  -14.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735  -15.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878  -15.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026  -15.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987  -14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5838  -13.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0183  -15.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0207  -16.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125  -17.2958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457  -16.4745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957  -16.4695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173  -12.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030  -13.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884  -12.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740  -13.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882  -11.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026  -11.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 TTDC00147>
5.33724216831843

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    5.7042   -7.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -7.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2167   -7.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2667   -5.2167    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -6.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.5167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.2375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7417   -7.3250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7417   -7.9292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1292   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 19  2  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  4  2  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 21  2  0     0  0
 19 22  1  0     0  0
 20 11  1  0     0  0
 21 20  1  0     0  0
 22 20  2  0     0  0
 23 17  1  0     0  0
  9 18  1  0     0  0
M  CHG  2   4   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00147>
7.61978875828839

$$$$

          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 TTDC00147>
7.26760624017703

$$$$

          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 TTDC00147>
8.16115090926274

$$$$

          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 TTDC00147>
6.58502665202918

$$$$

          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 TTDC00147>
5.01818139282934

$$$$

  CDK    9/16/09,9:54

 38 40  0  0  0  0  0  0  0  0999 V2000
    8.2061  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9206  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061  -10.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351  -11.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3496  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7785  -11.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640  -10.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351  -10.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4930  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2074  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9219  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6354  -11.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3494  -11.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3498  -10.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303  -10.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9193  -10.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0637  -10.2402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7750   -9.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4800  -10.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6469   -9.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917  -11.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292   -9.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4601  -10.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101  -10.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3466   -9.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3411   -8.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195   -8.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020   -8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111   -9.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6125   -7.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -6.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397   -7.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7502   -6.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7436   -6.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207   -5.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3132   -6.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772  -11.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.80410034759077

><pIC50 value against TTDC00147>
6.84466396253494

$$$$

  SciTegic01161211262D

 38 40  0  0  0  0            999 V2000
    8.1811  -14.8625    0.0000 C   0  0  2  0  0  0
    8.8956  -15.2750    0.0000 C   0  0  1  0  0  0
    8.1811  -14.0375    0.0000 C   0  0
    8.8956  -13.6250    0.0000 C   0  0
    8.8956  -12.8000    0.0000 C   0  0
    7.4667  -15.2750    0.0000 C   0  0
    6.7522  -14.8625    0.0000 N   0  0
    7.4667  -16.1000    0.0000 O   0  0
    6.0377  -15.2750    0.0000 O   0  0
    8.8956  -16.1000    0.0000 C   0  0
    9.6101  -14.8625    0.0000 C   0  0
   10.3249  -15.2746    0.0000 N   0  0
    9.6101  -14.0375    0.0000 O   0  0
    9.6101  -16.5125    0.0000 C   0  0
    9.6101  -17.3375    0.0000 C   0  0
   10.3246  -16.1000    0.0000 C   0  0
   10.9962  -14.7950    0.0000 C   0  0  2  0  0  0
   11.7447  -15.2016    0.0000 C   0  0
   12.4817  -14.8726    0.0000 N   0  0
   10.8596  -13.9784    0.0000 C   0  0
   11.4205  -13.3759    0.0000 C   0  0
   12.2769  -13.4416    0.0000 C   0  0
   12.7196  -14.0970    0.0000 C   0  0
   11.7125  -16.0259    0.0000 O   0  0
   13.1651  -15.3348    0.0000 C   0  0
   13.9070  -14.9740    0.0000 C   0  0
   14.5868  -15.4380    0.0000 C   0  0
   15.3282  -15.0779    0.0000 C   0  0
   15.3873  -14.2541    0.0000 C   0  0
   14.6988  -13.7918    0.0000 C   0  0
   13.9602  -14.1545    0.0000 C   0  0
   16.0114  -15.5404    0.0000 O   0  0
   16.7535  -15.1800    0.0000 C   0  0
   17.4350  -15.6434    0.0000 C   0  0
   18.1765  -15.2836    0.0000 C   0  0
   18.2360  -14.4599    0.0000 C   0  0
   17.5478  -13.9972    0.0000 C   0  0
   16.8090  -14.3596    0.0000 C   0  0
  2 11  1  0
  1  6  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 20 21  1  0
 11 12  1  0
 18 24  2  0
  1  2  1  0
 19 25  1  0
 11 13  2  0
 25 26  1  0
  6  7  1  0
 26 27  2  0
 10 14  1  0
 27 28  1  0
  3  4  1  0
 28 29  2  0
 14 15  1  0
 29 30  1  0
  6  8  2  0
 30 31  2  0
 31 26  1  0
 14 16  1  0
 28 32  1  0
 32 33  1  0
 17 12  1  1
 33 34  2  0
  7  9  1  0
 34 35  1  0
  4  5  1  0
 35 36  2  0
  2 10  1  6
 36 37  1  0
  1  3  1  1
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00147>
7.67778070526608

$$$$

          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 TTDC00147>
6.1249387366083

$$$$

  CDK    9/16/09,9:54

 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.0504   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -7.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -7.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -6.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -6.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -6.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -5.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -6.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -8.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -7.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -8.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -8.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -9.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -9.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -9.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671  -10.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184  -11.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249  -11.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714  -10.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -7.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -6.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -8.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -7.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -7.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -8.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -8.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -8.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -7.2362    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -8.8884    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0 
 18 27  1  0  0  0  0 
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  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  2  0  0  0  0 
  2  8  1  1  0  0  0 
 30 31  1  0  0  0  0 
 14 16  1  6  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
 17 20  1  0  0  0  0 
 31 35  1  0  0  0  0 
  8  9  1  0  0  0  0 
 32 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5

><pIC50 value against TTDC00147>
5.2518119729938

$$$$

          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 TTDC00147>
5.26760624017703

$$$$

          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 TTDC00147>
6.11350927482752

$$$$

  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 TTDC00147>
8.30980391997149

$$$$

          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 TTDC00147>
7.74472749489669

$$$$

          11280714582D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    6.7542   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8667   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.4917    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4792   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0917   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6792   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8542   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -2.8292    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  8  1  0     0  0
  7 12  1  1     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15 11  2  0     0  0
 16  2  2  0     0  0
 17  6  2  0     0  0
 18 13  1  0     0  0
 19  9  2  0     0  0
 20  8  2  0     0  0
 10 21  1  6     0  0
 22 17  1  0     0  0
 23  9  1  0     0  0
 24 11  1  0     0  0
 25 21  1  0     0  0
 26 15  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 29 25  1  0     0  0
 30 24  2  0     0  0
 31 30  1  0     0  0
 15  3  1  0     0  0
 31 26  2  0     0  0
 22 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.26760624017703

><pIC50 value against TTDC00147>
6.06550154875643

$$$$

          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 TTDC00147>
6.46092390120722

$$$$

          11280715152D 1   1.00000     0.00000     0

 19 19  0     1  0            999 V2000
    0.9875   -2.3042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7000   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -2.7167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4458   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9875   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4458   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2750   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7000   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.4792    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  3  1  0     0  0
  5  2  1  0     0  0
  1  6  1  1     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
  3 10  1  6     0  0
 11  9  1  0     0  0
 12  5  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 14  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 18  1  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00147>
6.09691001300806

$$$$

          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 TTDC00147>
6.02594909720712

$$$$

  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 TTDC00147>
8.22184874961636

$$$$

  SciTegic11161115462D

 36 38  0  0  0  0            999 V2000
   -2.9429    1.9330    0.0000 C   0  0
   -3.6591    1.5216    0.0000 C   0  0
   -3.6608    0.7002    0.0000 C   0  0
   -2.9481    0.2840    0.0000 N   0  0
   -2.2319    0.6954    0.0000 C   0  0
   -2.2285    1.5231    0.0000 C   0  0
   -2.2285    2.3457    0.0000 S   0  0
   -1.8162    3.0603    0.0000 O   0  0
   -2.6412    3.0601    0.0000 O   0  0
   -1.5139    1.9334    0.0000 C   0  0
   -1.5151    1.1060    0.0000 C   0  0
   -0.8003    0.6931    0.0000 C   0  0
   -0.0838    1.1065    0.0000 C   0  0
   -0.0867    1.9370    0.0000 C   0  0
   -0.8021    2.3461    0.0000 C   0  0
    0.6313    0.6951    0.0000 O   0  0
   -3.6574    2.3454    0.0000 C   0  0
   -3.6576    3.1704    0.0000 O   0  0
   -4.3718    1.9327    0.0000 N   0  0
   -5.0864    2.3450    0.0000 O   0  0
    1.3451    1.1087    0.0000 C   0  0
    2.0569    0.6969    0.0000 C   0  0
    2.0492    2.3469    0.0000 C   0  0
    1.3388    1.9316    0.0000 C   0  0
    2.7664    1.9376    0.0000 C   0  0
    2.7731    1.1138    0.0000 C   0  0
    3.4782    2.3548    0.0000 O   0  0
   -2.9510   -0.5410    0.0000 C   0  0
    4.1953    1.9470    0.0000 C   0  0
    4.9071    2.3642    0.0000 F   0  0
    4.2007    1.1220    0.0000 F   0  0
    4.9042    1.5375    0.0000 F   0  0
   -3.6670   -0.9510    0.0000 C   0  0
   -4.3800   -0.5359    0.0000 O   0  0
   -5.0959   -0.9459    0.0000 C   0  0
   -5.8089   -0.5309    0.0000 C   0  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
 33 34  1  0
  1  2  1  0
 34 35  1  0
  1 17  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00147>
5.22914798835786

$$$$

          11280714592D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  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 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00147>
7.72124639904717

$$$$

          11280715532D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   17.3286   -4.0228    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3286   -4.8522    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0429   -5.2646    0.0000 N   0  0  3  0  0  0           0  0  0
   18.7616   -4.8522    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7616   -4.0228    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0429   -3.6060    0.0000 C   0  0  3  0  0  0           0  0  0
   17.3241   -3.1936    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7532   -3.1868    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7452   -2.3620    0.0000 S   0  0  3  0  0  0           0  0  0
   18.7399   -1.5349    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9205   -2.3686    0.0000 O   0  0  0  0  0  0           0  0  0
   19.5700   -2.3579    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3218   -2.3689    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6109   -3.6079    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8955   -3.1976    0.0000 O   0  0  0  0  0  0           0  0  0
   19.4557   -1.1186    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4508   -0.2922    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7312    0.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0152   -0.3052    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0238   -1.1301    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7247    0.9422    0.0000 O   0  0  0  0  0  0           0  0  0
   19.4357    1.3602    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4292    2.1849    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4225    3.0103    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4158    3.8350    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0417   -6.0893    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3269   -6.5007    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7554   -6.5027    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6179   -6.0838    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9035   -6.4944    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9019   -7.3200    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6206   -7.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3320   -7.3202    0.0000 C   0  0  0  0  0  0           0  0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  2  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00147>
5.52143350440616

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
   18.3136  -24.9922    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3136  -25.8214    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0277  -26.2336    0.0000 N   0  0  3  0  0  0           0  0  0
   19.7463  -25.8214    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7463  -24.9922    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0277  -24.5754    0.0000 C   0  0  3  0  0  0           0  0  0
   18.3091  -24.1632    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7378  -24.1564    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7299  -23.3318    0.0000 S   0  0  3  0  0  0           0  0  0
   19.7245  -22.5049    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9054  -23.3384    0.0000 O   0  0  0  0  0  0           0  0  0
   20.5544  -23.3277    0.0000 O   0  0  0  0  0  0           0  0  0
   18.3067  -23.3387    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5961  -24.5774    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8809  -24.1671    0.0000 O   0  0  0  0  0  0           0  0  0
   20.4402  -22.0887    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4352  -21.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7158  -20.8529    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0000  -21.2755    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0086  -22.1002    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7093  -20.0285    0.0000 O   0  0  0  0  0  0           0  0  0
   20.4202  -19.6106    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4137  -18.7861    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4070  -17.9609    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4003  -17.1364    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0265  -27.0581    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3119  -27.4694    0.0000 N   0  0  3  0  0  0           0  0  0
   19.7400  -27.4714    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5984  -27.0562    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5995  -26.2316    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3107  -28.2939    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5961  -28.7052    0.0000 C   0  0  0  0  0  0           0  0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 27 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.46218090492673

><pIC50 value against TTDC00147>
5.18045606445813

$$$$

  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
    1.1455   -2.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -3.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.9979    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    3.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  5  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10 11  2  0  0  0  0
 17 10  1  0  0  0  0
 12 11  1  0  0  0  0
 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 TTDC00147>
7.48148606012211

$$$$

          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
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    4.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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  5  2  1  0     0  0
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  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 TTDC00147>
7.22184874961636

$$$$

          11280714592D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    1.5167    0.6708    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8125    0.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2917    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    0.7333    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6208    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792    2.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4750    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    2.9458    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  2  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  6  1  0     0  0
  4 12  1  1     0  0
 13  2  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18  9  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 12  1  0     0  0
 22 21  1  0     0  0
 23 21  1  0     0  0
 17 10  1  0     0  0
 11 16  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00147>
6.30364361126667

$$$$

  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 TTDC00147>
5.44369749923271

$$$$

  CDK    9/16/09,10:9

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.8400   -8.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -9.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441  -10.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -9.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -7.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -8.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -8.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -8.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -8.5231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -8.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -7.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -9.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -9.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846  -10.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -9.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -8.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -8.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105  -10.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117  -10.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969  -11.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766  -11.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606  -12.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428  -11.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268  -11.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578  -11.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835  -11.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991  -11.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007  -12.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808  -12.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319  -12.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 13  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 21  1  0  0  0  0 
  3  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  3  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 28  2  0  0  0  0 
 12 14  2  0  0  0  0 
 27 29  2  0  0  0  0 
  7  1  1  0  0  0  0 
 29 30  1  0  0  0  0 
 12 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  3  4  1  0  0  0  0 
 31 32  1  0  0  0  0 
 13 16  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.20760831050175

><pIC50 value against TTDC00147>
5.51712641639125

$$$$

          11280715072D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
   -0.5708   -1.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1333   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292    0.4083    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.7958   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5042   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6500   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.4083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3542    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083    0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4083   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6500   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -4.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7792   -3.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1292   -3.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7917   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -2.1500    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  7  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
 17 12  1  0     0  0
 18 31  1  0     0  0
 19 24  1  0     0  0
 20 19  1  0     0  0
 21 17  2  0     0  0
 22 11  2  0     0  0
 23 11  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31 33  1  0     0  0
 32 12  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35  6  1  0     0  0
 36  6  1  0     0  0
  5  3  1  0     0  0
 25 19  2  0     0  0
 34 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.06550154875643

><pIC50 value against TTDC00147>
7.08618614761628

$$$$

          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 TTDC00147>
6.65757731917779

$$$$

          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
    0.3917   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8042   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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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 TTDC00147>
7.44369749923271

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  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 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00147>
7.65757731917779

$$$$

          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 TTDC00147>
9

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    5.7000   -7.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1750   -7.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2167   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -5.2042    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -8.2125    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3917   -7.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.5042    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  7  1  0     0  0
 16  6  2  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19 22  1  0     0  0
 20 23  2  0     0  0
 21 12  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 18  1  0     0  0
 15 17  2  0     0  0
 19 10  2  0     0  0
M  CHG  2   4   1  11  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00147>
8.04575749056067

$$$$

  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 TTDC00147>
5.48148606012211

$$$$

  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 TTDC00147>
6.32790214206428

$$$$

          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 TTDC00147>
5.22475374025976

$$$$

          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 TTDC00147>
7.48148606012211

$$$$

          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 TTDC00147>
7.69897000433602

$$$$

          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 TTDC00147>
5.23657200643706

$$$$

          11280715232D 1   1.00000     0.00000     0

 23 22  0     0  0            999 V2000
    6.1667   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1875   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -4.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -5.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3375   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -3.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -4.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917   -3.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3375   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -5.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -5.5000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0375   -3.4792    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  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22 18  1  0     0  0
 23  8  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.16115090926274

><pIC50 value against TTDC00147>
7.10237290870956

$$$$

          11280715312D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    2.5875   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -2.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8042   -2.4125    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3625   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0625   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -2.8042    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  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 22  1  0     0  0
 13 18  1  0     0  0
 14 19  2  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 24  1  0     0  0
 22 17  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
  3 25  1  1     0  0
 26 11  1  0     0  0
  4 27  1  1     0  0
 28 14  1  0     0  0
 29 13  1  0     0  0
  3  7  1  0     0  0
 21 23  2  0     0  0
 20 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.23567439437402

><pIC50 value against TTDC00147>
5.32358076828164

$$$$

          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 TTDC00147>
6.03621217265444

$$$$

          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 TTDC00147>
7.52287874528034

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -2.4375   -0.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6583    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.1750    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6958   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2917   -4.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0625    0.1958    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1458    0.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5833   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3750    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250    1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -5.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1167   -4.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4750   -4.2500    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8125   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.6917    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 13  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  9  1  0     0  0
 13 26  1  0     0  0
 14 15  1  0     0  0
 15 24  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 14  2  0     0  0
 24 32  2  0     0  0
 25 14  1  0     0  0
 26 29  1  0     0  0
 27 18  1  0     0  0
 28  9  1  0     0  0
 29 25  2  0     0  0
 30 23  1  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
  4  3  1  0     0  0
 22 15  2  0     0  0
 30 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDC00147>
5.33724216831843

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    4.9042   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1917   -2.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4792   -2.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7667   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -6.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667    1.4458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9042   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -5.0042    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 32  1  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15 21  2  0     0  0
 16  9  1  0     0  0
 17 26  2  0     0  0
 18 33  1  0     0  0
 19 17  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 13  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
  4 29  1  1     0  0
  5 30  1  6     0  0
 31 29  1  0     0  0
 32 36  1  0     0  0
 33 31  1  0     0  0
 34 14  1  0     0  0
 35 30  1  0     0  0
 36 35  1  0     0  0
 15 20  1  0     0  0
 17 25  1  0     0  0
 12 15  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.58502665202918

><pIC50 value against TTDC00147>
8.63827216398241

$$$$

          11280715062D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
   -0.8500   -0.6625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4083   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    0.7708    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2625    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2250    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -0.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3917    0.0583    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0208   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.7708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8667    0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667    1.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0333    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    2.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9500   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -4.6292    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  2  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16 11  1  0     0  0
 17 22  1  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 28  1  0     0  0
 27 11  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30  7  1  0     0  0
 31  7  1  0     0  0
 32 26  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
 35 34  1  0     0  0
 36 35  1  0     0  0
  5  7  1  0     0  0
 23 17  2  0     0  0
 29 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.61978875828839

><pIC50 value against TTDC00147>
6.61978875828839

$$$$

          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 TTDC00147>
5.26360349772336

$$$$

          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 TTDC00147>
6.82390874094432

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.2625   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7000   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7000   -7.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2625   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -8.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 17  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 25  2  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 18  1  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 17 19  2  0     0  0
 26 18  1  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00147>
7.67778070526608

$$$$

          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 TTDC00147>
5.37986394502624

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    6.0417   -1.7750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5125    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7500   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375    0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1000   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0375   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -0.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5250   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.2292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  6     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
  8 29  1  1     0  0
 27 28  1  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.34678748622466

><pIC50 value against TTDC00147>
6.35654732351381

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    3.8542   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5167   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3375   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9542   -7.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.4917   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3375   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5500   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -8.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -8.1292    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 27  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23 12  2  0     0  0
 24  9  1  0     0  0
 25  9  2  0     0  0
 26 31  2  0     0  0
 27 32  1  0     0  0
 28 19  1  0     0  0
 29 33  2  0     0  0
 30 12  1  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 25  1  0     0  0
 34 24  2  0     0  0
 35 29  1  0     0  0
 36  7  2  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
 21 38  1  0     0  0
 26 14  1  0     0  0
 34 29  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00147>
7.43179827593301

$$$$

          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 TTDC00147>
5.26760624017703

$$$$

  SciTegic01161211252D

 33 35  0  0  0  0            999 V2000
   16.0270  -20.1556    0.0000 C   0  0
   16.1403  -19.3391    0.0000 C   0  0
   15.4886  -18.8317    0.0000 C   0  0
   14.7214  -19.1465    0.0000 C   0  0
   15.2603  -20.4630    0.0000 C   0  0
   14.6115  -19.9664    0.0000 C   0  0
   13.9387  -20.4300    0.0000 C   0  0
   14.1718  -21.2132    0.0000 N   0  0
   14.9885  -21.2334    0.0000 C   0  0
   15.4567  -21.9127    0.0000 O   0  0
   13.1607  -20.1556    0.0000 O   0  0
   10.5444  -24.5625    0.0000 C   0  0
   10.5432  -25.3898    0.0000 C   0  0
   11.2581  -25.8027    0.0000 C   0  0
   11.9745  -25.3894    0.0000 C   0  0
   11.9716  -24.5588    0.0000 C   0  0
   11.2563  -24.1497    0.0000 C   0  0
   11.2538  -23.3247    0.0000 S   0  0
   11.6746  -22.6135    0.0000 N   0  0
   12.4996  -22.6238    0.0000 C   0  0  1  0  0  0
   12.9031  -23.3434    0.0000 C   0  0
   12.4817  -24.0527    0.0000 O   0  0
   13.7280  -23.3537    0.0000 N   0  0
   14.1316  -24.0733    0.0000 O   0  0
   10.5333  -22.9083    0.0000 O   0  0
   10.6625  -23.9042    0.0000 O   0  0
   11.2579  -26.6277    0.0000 O   0  0
   12.9210  -21.9146    0.0000 C   0  0
   13.7459  -21.9249    0.0000 C   0  0
   10.5433  -27.0400    0.0000 C   0  0
   10.5431  -27.8650    0.0000 C   0  0
   10.5375  -28.6875    0.0000 C   0  0
   10.5319  -29.5125    0.0000 C   0  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  2  0
 20 21  1  0
  9 10  2  0
 21 22  2  0
  5  6  1  0
 21 23  1  0
  7 11  2  0
 23 24  1  0
  1  2  1  0
 18 25  2  0
  5  1  2  0
 18 26  2  0
 12 13  2  0
 14 27  1  0
  2  3  2  0
 20 28  1  6
 13 14  1  0
 28 29  1  0
 29  8  1  0
 27 30  1  0
 14 15  2  0
 30 31  1  0
  3  4  1  0
 31 32  3  0
 15 16  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
8.3767507096021

><pIC50 value against TTDC00147>
6.45593195564972

$$$$

          11280714592D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.4375   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9167   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5292   -7.2167    0.0000 N   0  3  0  0  0  0           0  0  0
    7.0042   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.9625   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -7.5167    0.0000 O   0  5  0  0  0  0           0  0  0
    7.5292   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    4.9167   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0042   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -8.4292    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 12  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 21  2  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25 19  1  0     0  0
 26  5  2  0     0  0
 27 28  2  0     0  0
 28 26  1  0     0  0
  9 27  1  0     0  0
 12 20  1  0     0  0
M  CHG  4   3   1   4   1  13  -1  14  -1
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00147>
7.92081875395237

$$$$

          11280714582D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    6.8042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -3.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8875   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -3.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -3.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -2.3542    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
    3.1917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -4.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -0.6792    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  1     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  2  2  0     0  0
 17  7  2  0     0  0
  8 18  1  6     0  0
 19 11  2  0     0  0
 20  7  1  0     0  0
 21  9  1  0     0  0
 22 18  1  0     0  0
 23 15  2  0     0  0
 24 13  1  0     0  0
 25 14  2  0     0  0
 26 20  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 21  2  0     0  0
 30 32  2  0     0  0
 31 29  1  0     0  0
 32 25  1  0     0  0
 13  3  1  0     0  0
 31 24  2  0     0  0
 23 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.74472749489669

><pIC50 value against TTDC00147>
6.13667713987954

$$$$

  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
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    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 TTDC00147>
9.15490195998574

$$$$

          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
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    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 TTDC00147>
5.79588001734407

$$$$

          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 TTDC00147>
6.50863830616573

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    2.8167   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -4.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3792   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2625   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.3042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.2917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -6.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.3792    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  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
  5 10  1  1     0  0
 11  4  2  0     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 10  1  0     0  0
 17 24  1  0     0  0
 18 26  1  0     0  0
 19 15  2  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 14  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 27 19  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 13  1  0     0  0
 31 29  1  0     0  0
 25 17  2  0     0  0
 27 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.36653154442041

><pIC50 value against TTDC00147>
7.97061622231479

$$$$

          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
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    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
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    4.0375   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
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    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 TTDC00147>
7.76955107862173

$$$$

          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 TTDC00147>
7.82390874094432

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.0917   -7.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5667   -7.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -4.6667    0.0000 N   0  3  0  0  0  0           0  0  0
    5.0500   -6.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6042   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -8.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.9667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1375   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -6.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000   -5.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -8.8750    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 10  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 21  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 23  1  0     0  0
 21 24  2  0     0  0
 22 15  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28 17  1  0     0  0
 29 27  1  0     0  0
 26 27  2  0     0  0
 20 10  2  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00147>
7.92081875395237

$$$$

          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 TTDC00147>
6.98296666070122

$$$$

          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 TTDC00147>
6.48280410205003

$$$$

          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
    8.4500   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.0625   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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  7  5  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10 28  1  0     0  0
 11  2  2  0     0  0
 12 20  2  0     0  0
 13  6  2  0     0  0
 14  7  2  0     0  0
 15  9  2  0     0  0
  4 16  1  6     0  0
  5 17  1  1     0  0
 18  6  1  0     0  0
 19 12  1  0     0  0
 20 27  1  0     0  0
 21 26  2  0     0  0
 22 17  1  0     0  0
 23  7  1  0     0  0
 24 25  1  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
 27 24  2  0     0  0
 28 33  1  0     0  0
  8 29  1  1     0  0
 30 19  2  0     0  0
 31 19  1  0     0  0
 32 18  1  0     0  0
 33 34  1  0     0  0
 34 29  1  0     0  0
 35 31  2  0     0  0
 36 30  1  0     0  0
 37 35  1  0     0  0
 22  9  1  0     0  0
 12 21  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.60380065290426

><pIC50 value against TTDC00147>
5.83923143813887

$$$$

  Mrv0541 04051115152D          

 34 36  0  0  0  0            999 V2000
   -1.8768    4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1624    6.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9301   -4.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3916   -3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
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 29 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00147>
5.3429441471429

$$$$

          11280714552D 1   1.00000     0.00000     0

 31 33  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
    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
    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
    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
    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
   -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
   -2.0583   -1.7042    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
    0.3792   -0.0292    0.0000 O   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
    3.2375   -2.5125    0.0000 C   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
    6.8042   -3.7417    0.0000 C   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
  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  7  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  8  1  0     0  0
 12 18  2  0     0  0
 13 12  1  0     0  0
 14  7  1  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 26  2  0     0  0
 18 27  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21  4  1  0     0  0
 22 16  1  0     0  0
 23  5  1  0     0  0
 24  5  1  0     0  0
 25  8  1  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 20  2  0     0  0
 29 19  1  0     0  0
 30 28  1  0     0  0
 31 30  1  0     0  0
  5  4  1  0     0  0
 17 12  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00147>
5.79588001734407

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    7.7750   -4.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2042   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3417   -3.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -4.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7792   -3.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1875   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3625   -4.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.7958   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.0542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.5083   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.7958   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -2.6125    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.7958   -7.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4917   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  2  1  0     0  0
  4 19  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 17  1  0     0  0
 11 26  1  0     0  0
 12  2  2  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  4  1  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20  5  1  0     0  0
 21  5  2  0     0  0
 22 15  2  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 30  2  0     0  0
 27  1  1  0     0  0
 28 32  1  0     0  0
 29 35  1  0     0  0
 30 21  1  0     0  0
 31 20  2  0     0  0
 32 23  2  0     0  0
 33 24  1  0     0  0
 34 22  1  0     0  0
 35 25  2  0     0  0
 36 29  1  0     0  0
 37 28  1  0     0  0
 38  3  1  0     0  0
 39 38  1  0     0  0
 26 31  1  0     0  0
 18  4  1  0     0  0
 33 29  2  0     0  0
 28 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>


><pIC50 value against TTDC00147>


$$$$

          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
    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
    0.9167   -5.4417    0.0000 C   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   -5.8542    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 13  2  0     0  0
 13 10  1  0     0  0
 14  9  2  0     0  0
 15 11  1  0     0  0
 16  2  1  0     0  0
 17 12  1  0     0  0
 18 20  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 23  2  0     0  0
 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 TTDC00147>
5.69897000433602

$$$$

          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
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    0.8292   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.8958    1.7958    0.0000 C   0  0  3  0  0  0           0  0  0
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   -1.1958   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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  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 TTDC00147>
8.56863623584101

$$$$

          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
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    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
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    0.4917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
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   11.7875   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.7792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.9375   -4.8292    0.0000 O   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
   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 TTDC00147>
6.4145392704915

$$$$

          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
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    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
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    8.8875   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.4667   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
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    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 TTDC00147>
7.61978875828839

$$$$

          11280715122D 1   1.00000     0.00000     0

 54 59  0     0  0            999 V2000
    8.6250   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.9125   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4792   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.3292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.2000   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
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 53 49  2  0     0  0
 54 51  1  0     0  0
 24 16  1  0     0  0
 48 41  2  0     0  0
 52 53  1  0     0  0
 54 50  2  0     0  0
  5  9  2  0     0  0
 26 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00147>
7.44369749923271

$$$$

          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
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   -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
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    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
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    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 TTDC00147>
8.30102999566398

$$$$

          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 TTDC00147>
5.54515513999149

$$$$

          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 TTDC00147>
6.76955107862173

$$$$

          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 TTDC00147>
8.52287874528034

$$$$

          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 TTDC00147>
5.95860731484178

$$$$

          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 TTDC00147>
9.09691001300806

$$$$

          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 TTDC00147>
7.99567862621736

$$$$

          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 TTDC00147>
5.44369749923271

$$$$

          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 TTDC00147>
6.92445303860747

$$$$

          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 TTDC00147>
5.35556141053216

$$$$

          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 TTDC00147>
5.76700388960785

$$$$

          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
    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
    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 TTDC00147>
5

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.0542   -5.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4875   -5.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8750   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -5.9250    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  1  1  0     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  7  3  0     0  0
  9  2  2  0     0  0
 10  2  2  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 18  1  0     0  0
 16  1  1  0     0  0
 17  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
 20 13  2  0     0  0
 21 15  1  0     0  0
 22  5  1  0     0  0
 23 12  1  0     0  0
 24 16  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
 24 22  1  0     0  0
 20 18  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00147>
6.52287874528034

$$$$

          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  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  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
    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
    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
    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
    3.2375   -1.6875    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
    0.3792   -0.0292    0.0000 O   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
    3.2375   -2.5125    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
    6.0875   -4.1542    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
   -2.3583   -0.5792    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
    7.5167   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  8  1  0     0  0
 12 18  2  0     0  0
 13 12  1  0     0  0
 14  7  1  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 24  2  0     0  0
 18 25  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 26  1  0     0  0
 23  8  1  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 26 20  2  0     0  0
 27 19  1  0     0  0
 28  5  1  0     0  0
 29  5  1  0     0  0
 30 22  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
  5  4  1  0     0  0
 17 12  1  0     0  0
 22 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00147>
6

$$$$

          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 TTDC00147>
5.30102999566398

$$$$

          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 TTDC00147>
5.3840499483436

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    3.9042   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5667   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3792   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0000   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5375   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -7.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3792   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -7.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5917   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -8.0292    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 27  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23 12  2  0     0  0
 24  9  1  0     0  0
 25  9  2  0     0  0
 26 30  2  0     0  0
 27 31  1  0     0  0
 28 19  1  0     0  0
 29 12  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32 25  1  0     0  0
 33 24  2  0     0  0
 34 32  2  0     0  0
 35  7  2  0     0  0
 36 35  1  0     0  0
 37 36  2  0     0  0
 38 34  1  0     0  0
 21 37  1  0     0  0
 26 14  1  0     0  0
 33 34  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00147>
7.48148606012211

$$$$

          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 TTDC00147>
8.04095860767891

$$$$

          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 TTDC00147>
5.3767507096021

$$$$

          11280715122D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    5.4917   -4.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0542   -4.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -3.6500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6292   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -5.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0500   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -5.3667    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 14  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 17  1  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 22  2  0     0  0
 14 18  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDC00147>
5.35654732351381

$$$$

          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 TTDC00147>
5.2518119729938

$$$$

  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 TTDC00147>
7.22914798835786

$$$$

          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 TTDC00147>
6.49620931694282

$$$$

  CDK    9/16/09,9:54

 44 47  0  0  0  0  0  0  0  0999 V2000
    9.1256   -8.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -8.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111   -8.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966   -8.8736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9822   -8.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111   -7.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546   -8.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -7.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546   -7.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546   -6.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2691   -7.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546   -9.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2691   -8.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9836   -8.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6980   -8.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9836   -9.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6980  -10.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0081  -10.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5956  -11.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7931  -10.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2430  -11.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4944  -12.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3009  -12.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474  -11.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4125   -8.8736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6980   -7.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4125   -9.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1271   -8.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -8.8736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505   -9.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -9.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572   -8.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432   -8.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -9.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297  -10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435  -10.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983  -10.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879  -10.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -9.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -8.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -9.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660  -10.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762  -10.4729    0.0000 C   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 
 35 38  1  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 
 19 20  2  0  0  0  0 
 41 42  2  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
 20 21  1  0  0  0  0 
 43 44  2  0  0  0  0 
 44 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.34678748622466

><pIC50 value against TTDC00147>
6.95860731484177

$$$$

  CDK    9/16/09,9:58

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.3251  -16.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716  -15.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283  -15.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495  -16.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441  -16.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928  -14.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390  -15.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315  -14.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572  -15.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646  -16.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679  -15.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861  -15.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471  -16.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132  -15.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632  -17.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860  -18.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062  -17.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179  -17.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392  -16.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895  -18.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757  -19.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590  -19.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212  -19.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  6  2  0  0  0  0 
  1 13  1  0  0  0  0 
  1 14  1  1  0  0  0 
  3  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  1  0  0  0 
 16 17  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 13  1  0  0  0  0 
  4  5  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 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.15428198203334

><pIC50 value against TTDC00147>
5.39794000867204

$$$$

          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 TTDC00147>
5.97881070093006

$$$$

          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 TTDC00147>
6.03574036980315

$$$$

          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
    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
    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
    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
    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
    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
    9.5250   -2.9750    0.0000 O   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
    9.5167   -2.1500    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
  3 11  1  1     0  0
 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
 18 24  2  0     0  0
 19 10  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 19  2  0     0  0
 27 15  1  0     0  0
  5 28  1  6     0  0
 29 32  1  0     0  0
 30 11  1  0     0  0
 31 36  1  0     0  0
 32 22  1  0     0  0
 33 30  1  0     0  0
 34 30  1  0     0  0
 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 TTDC00147>
8.30102999566398

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    3.8667   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5292   -7.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3417   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9667   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5000   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -6.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -7.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3417   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -8.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7750   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1875   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -8.0917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7750   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -8.1250    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 28  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 10  2  0     0  0
 26 10  1  0     0  0
 27 31  1  0     0  0
 28 32  2  0     0  0
 29 19  1  0     0  0
 30 34  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 25  1  0     0  0
 34 26  2  0     0  0
 35 30  1  0     0  0
 36 24  1  0     0  0
 37  7  2  0     0  0
 38 37  1  0     0  0
 39 38  2  0     0  0
 21 39  1  0     0  0
 27 14  2  0     0  0
 33 30  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00147>
7.67778070526608

$$$$

          11280714592D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    6.2167   -7.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7000   -7.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7000   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.6667    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1750   -6.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -8.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -7.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -4.9667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2625   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -8.5792    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  9  1  0     0  0
  5  3  1  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 19  1  0     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 21  1  0     0  0
 19 22  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 17  1  0     0  0
 24 10  2  0     0  0
 25 10  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 27 28  2  0     0  0
 18  9  2  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00147>
7.82390874094432

$$$$

          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
    0.4292   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -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
   -2.8708   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -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
    0.7417   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    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
   -3.4583   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -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
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  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 TTDC00147>
5.52287874528034

$$$$

          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 TTDC00147>
9

$$$$

          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 TTDC00147>
5.14266750356873

$$$$

          11280715532D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
   11.5142   -2.0252    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5142   -2.8545    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2285   -3.2668    0.0000 N   0  0  3  0  0  0           0  0  0
   12.9472   -2.8545    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9472   -2.0252    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2285   -1.6082    0.0000 C   0  0  3  0  0  0           0  0  0
   11.5097   -1.1959    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9388   -1.1890    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9309   -0.3643    0.0000 S   0  0  3  0  0  0           0  0  0
   12.9255    0.4627    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1061   -0.3710    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7556   -0.3601    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5074   -0.3711    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7966   -1.6102    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0811   -1.1998    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6413    0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6364    1.7056    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9168    2.1152    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2008    1.6925    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2094    0.8675    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9103    2.9399    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6213    3.3579    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6148    4.1826    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6081    5.0080    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6014    5.8327    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2273   -4.0916    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5125   -4.5029    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9410   -4.5049    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5113   -5.3277    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7966   -5.7391    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00147>
5.38195190328791

$$$$

          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
    8.8042   -0.9042    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
    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
    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 TTDC00147>
6.56863623584101

$$$$

          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 TTDC00147>
5.72124639904717

$$$$

  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
 26 27  1  0  0  0  0 
 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 
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 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 
 24 45  1  0  0  0  0 
 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 
 12 23  2  0  0  0  0 
 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 TTDC00147>
5.96859153574838

$$$$

          11280715232D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    4.9792   -3.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2792   -3.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1000   -0.7292    0.0000 N   0  3  0  0  0  0           0  0  0
    3.5750   -3.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4000   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -1.1375    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1000    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8375   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8625   -5.9500    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  2  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 17  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 22  2  0     0  0
 18 21  1  0     0  0
 19 10  1  0     0  0
 20 23  2  0     0  0
 21 19  2  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 15  2  0     0  0
 25  4  1  0     0  0
 26 14  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 24 20  1  0     0  0
 18  9  2  0     0  0
M  CHG  2   3   1  11  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00147>
7.67778070526608

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    5.1125   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7042   -3.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6292    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  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
  7  8  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00147>
8.30102999566398

$$$$

          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 TTDC00147>
6.7851561519523

$$$$

          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 TTDC00147>
6.11918640771921

$$$$

          11280715002D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    5.3042   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7792   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8250   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    6.3417   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3542   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -7.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2167   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3542   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  7  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 19  2  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  4  2  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 24  1  0     0  0
 20 23  2  0     0  0
 21 14  1  0     0  0
 22  3  2  0     0  0
 23 21  1  0     0  0
 24 21  2  0     0  0
 25  5  2  0     0  0
 26 29  2  0     0  0
 27 18  1  0     0  0
 28 30  2  0     0  0
 29 22  1  0     0  0
 30 25  1  0     0  0
 31 16  1  0     0  0
 32 16  1  0     0  0
  7 26  1  0     0  0
  9 28  1  0     0  0
 20 12  1  0     0  0
M  CHG  2   4   1  13  -1
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00147>
7.92081875395237

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.9042   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7417   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.9042   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.6042   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
  8 23  1  1     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDC00147>
6.3767507096021

$$$$

          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 TTDC00147>
6.22184874961636

$$$$

          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
    4.3917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    5.1667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8500   -4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375   -4.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   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 TTDC00147>
7.58502665202918

$$$$

  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
    2.1575   -3.3364    0.0000 C   0  0
    1.4472   -3.7517    0.0000 C   0  0
    2.8747   -3.7457    0.0000 C   0  0
    2.8814   -4.5696    0.0000 C   0  0
    3.5865   -3.3285    0.0000 O   0  0
   -2.8427   -6.2243    0.0000 C   0  0
    4.3036   -3.7363    0.0000 C   0  0
    5.0154   -3.3192    0.0000 F   0  0
    4.3090   -4.5613    0.0000 F   0  0
    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 TTDC00147>
5.44369749923271

$$$$

          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 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
 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>
7.95860731484177

><pIC50 value against TTDC00147>
5.18708664335715

$$$$

          11280715312D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.8417   -0.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1250    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    3.4625    0.0000 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 12  1  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  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 14  1  0     0  0
 19 18  1  0     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 17  1  0     0  0
 23 16  2  0     0  0
 24 22  2  0     0  0
 25 15  1  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
 31 28  2  0     0  0
 32 30  2  0     0  0
 23 24  1  0     0  0
  4  6  1  0     0  0
 20 18  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00147>
6.33535802444387

$$$$

          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 TTDC00147>
5.11350927482752

$$$$

          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 TTDC00147>
5.63827216398241

$$$$

          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 TTDC00147>
8.92081875395237

$$$$

          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 TTDC00147>
6.54668165995296

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   11.9678   -4.2199    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9678   -5.0493    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6821   -5.4616    0.0000 N   0  0  3  0  0  0           0  0  0
   13.4009   -5.0493    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4009   -4.2199    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6821   -3.8029    0.0000 C   0  0  3  0  0  0           0  0  0
   11.9633   -3.3905    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3924   -3.3837    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3845   -2.5591    0.0000 S   0  0  3  0  0  0           0  0  0
   13.3791   -1.7319    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5597   -2.5657    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2092   -2.5548    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9610   -2.5658    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2502   -3.8049    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5347   -3.3945    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0949   -1.3156    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0900   -0.4892    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3704   -0.0795    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6544   -0.5022    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6630   -1.3272    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3639    0.7452    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0749    1.1632    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0684    1.9878    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0617    2.8132    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0550    3.6380    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6809   -6.2864    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9661   -6.6977    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3946   -6.6997    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2571   -6.2807    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5428   -6.6915    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5411   -7.5171    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2598   -7.9303    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9712   -7.5172    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2610   -5.4560    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  2  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
  6  8  1  0     0  0
 29 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00147>
5.73282827159699

$$$$

          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 TTDC00147>
8

$$$$

          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 TTDC00147>
5.74472749489669

$$$$

          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 TTDC00147>
6.50445566245355

$$$$

          11280714542D 1   1.00000     0.00000     0

 33 35  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  0  0  0  0           0  0  0
    7.5167   -4.1542    0.0000 S   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
    6.8000   -3.7417    0.0000 C   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
    8.1000   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1000   -4.8667    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
    5.3792   -2.9250    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
    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
    6.8000   -2.9167    0.0000 C   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
    6.0875   -2.5125    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
    2.5250   -1.2750    0.0000 O   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
    3.2375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -4.3667    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
    3.9500   -1.2667    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
   -2.0583   -1.7042    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  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  9  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9 21  2  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13  5  2  0     0  0
 14  3  2  0     0  0
 15 10  1  0     0  0
 16 17  1  0     0  0
 17 26  2  0     0  0
 18  8  1  0     0  0
 19 15  2  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 30  2  0     0  0
 26 31  1  0     0  0
 27 24  1  0     0  0
 28  5  1  0     0  0
 29 10  1  0     0  0
 30 27  1  0     0  0
 31 27  2  0     0  0
 32  6  1  0     0  0
 33  6  1  0     0  0
  6  4  1  0     0  0
 25 17  1  0     0  0
  9 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.31875876262441

><pIC50 value against TTDC00147>
5.30980391997149

$$$$

          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 TTDC00147>
8.30102999566398

$$$$

  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 TTDC00147>
5.2839966563652

$$$$

          11280714442D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    3.7417    0.6708    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0167   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -3.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.0042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5917   -3.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0667   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1625    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    3.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.0375    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10 19  1  1     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 17  1  0     0  0
 15  7  1  0     0  0
 16  1  1  0     0  0
 17 10  1  0     0  0
 18  4  2  0     0  0
 19 24  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 27  2  0     0  0
  9 25  1  6     0  0
 26 22  2  0     0  0
 27 23  1  0     0  0
 28 21  1  0     0  0
 29  5  1  0     0  0
 30  6  1  0     0  0
 31  7  1  0     0  0
 32  8  1  0     0  0
 33 16  1  0     0  0
 34 33  1  0     0  0
 35 34  1  0     0  0
 36 30  2  0     0  0
 37 29  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
 40 35  1  0     0  0
  3 41  1  1     0  0
 31 38  2  0     0  0
 26 24  1  0     0  0
  8 11  1  0     0  0
 32 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.69186262136196

><pIC50 value against TTDC00147>
5.31264943044197

$$$$

          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 TTDC00147>
5.60205999132796

$$$$

          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 TTDC00147>
5.60205999132796

$$$$

          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 TTDC00147>
6.52724355068279

$$$$

          11280715162D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    2.1542    1.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4417    0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7375    1.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667    0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4417   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    1.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0125   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    2.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4417    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -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
  3  4  1  1     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9 15  2  0     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14 20  2  0     0  0
 15 21  1  0     0  0
 16 10  2  0     0  0
 17  7  1  0     0  0
 18 26  1  0     0  0
 19 22  2  0     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 13  2  0     0  0
 24 12  1  0     0  0
 25 19  1  0     0  0
 26 11  1  0     0  0
 27 25  1  0     0  0
  3 18  1  0     0  0
 14  9  1  0     0  0
 19 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00147>
6.02779716162094

$$$$

          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 TTDC00147>
6.96257350205938

$$$$

  CDK    9/16/09,9:54

 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.1355  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355  -18.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -19.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368  -19.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776  -18.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -18.6417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937  -19.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077  -19.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -18.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887  -18.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776  -18.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221  -18.2319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333  -17.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383  -18.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052  -17.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500  -19.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125  -17.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816  -18.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316  -18.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950  -17.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006  -16.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222  -16.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396  -16.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306  -17.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291  -15.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182  -14.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -15.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085  -14.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020  -14.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210  -13.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285  -14.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645  -19.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211  -20.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355  -21.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -21.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 39  1  6  0  0  0 
  7 10  1  0  0  0  0 
 39 40  1  0  0  0  0 
 18 20  2  0  0  0  0 
 39 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.45593195564972

><pIC50 value against TTDC00147>
8.10790539730952

$$$$

          11280715482D 1   1.00000     0.00000     0

 66 70  0     1  0            999 V2000
    1.8000   -8.8625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5958    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7875   -8.0375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708    0.5958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0667   -7.6292    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2750    0.1583    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -9.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.6583    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.7208    6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042  -13.8167    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  2  1  0     0  0
 11 20  1  0     0  0
 12 37  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  1  2  0     0  0
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 22  8  2  0     0  0
 23  7  2  0     0  0
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 27 12  2  0     0  0
 28  8  1  0     0  0
 29  7  1  0     0  0
 30 45  1  0     0  0
  5 31  1  1     0  0
 32 10  2  0     0  0
 33  9  1  0     0  0
 34 10  1  0     0  0
 35  9  2  0     0  0
 36 11  1  0     0  0
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 39 34  2  0     0  0
 40 35  1  0     0  0
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 42 24  1  0     0  0
 43 25  1  0     0  0
 44 31  1  0     0  0
 45 36  1  0     0  0
 46 29  1  0     0  0
 47 28  1  0     0  0
 48 14  1  0     0  0
 49 13  1  0     0  0
 50 52  1  0     0  0
 51 19  1  0     0  0
 52 51  2  0     0  0
 53 42  2  0     0  0
 54 43  1  0     0  0
 55 42  1  0     0  0
 56 43  2  0     0  0
 57 48  1  0     0  0
 58 48  1  0     0  0
 59 49  1  0     0  0
 60 49  1  0     0  0
 61 53  1  0     0  0
 62 55  2  0     0  0
 63 54  2  0     0  0
 64 56  1  0     0  0
 65 64  2  0     0  0
 66 62  1  0     0  0
 41 24  1  0     0  0
 61 66  2  0     0  0
 20 50  2  0     0  0
 25 38  2  0     0  0
 63 65  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.70553377383841

><pIC50 value against TTDC00147>
5

$$$$

          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 TTDC00147>
5.29242982390206

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    9.2250   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2167   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 19  2  0     0  0
  8 22  1  1     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.35654732351381

><pIC50 value against TTDC00147>
6.33724216831843

$$$$

          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
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    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 TTDC00147>
6.27408836770495

$$$$

  SciTegic11161115462D

 32 35  0  0  0  0            999 V2000
    5.5030  -20.3503    0.0000 C   0  0
    4.7868  -20.7617    0.0000 C   0  0
    4.7850  -21.5831    0.0000 C   0  0
    5.4977  -21.9993    0.0000 N   0  0
    6.2139  -21.5879    0.0000 C   0  0
    6.2174  -20.7603    0.0000 C   0  0
    6.2173  -19.9376    0.0000 S   0  0
    6.6297  -19.2231    0.0000 O   0  0
    5.8047  -19.2233    0.0000 O   0  0
    6.9319  -20.3500    0.0000 C   0  0
    6.9307  -21.1773    0.0000 C   0  0
    7.6456  -21.5902    0.0000 C   0  0
    8.3620  -21.1769    0.0000 C   0  0
    8.3591  -20.3463    0.0000 C   0  0
    7.6438  -19.9372    0.0000 C   0  0
    9.0771  -21.5882    0.0000 O   0  0
    4.7884  -19.9380    0.0000 C   0  0
    4.7882  -19.1130    0.0000 O   0  0
    4.0740  -20.3506    0.0000 N   0  0
    3.3594  -19.9383    0.0000 O   0  0
    9.7909  -21.1746    0.0000 C   0  0
   10.5027  -21.5864    0.0000 C   0  0
   11.2160  -21.1735    0.0000 C   0  0
   11.2152  -20.3476    0.0000 C   0  0
   10.4950  -19.9364    0.0000 C   0  0
    9.7847  -20.3517    0.0000 C   0  0
    5.4948  -22.8243    0.0000 C   0  0
   11.9285  -19.9330    0.0000 O   0  0
    5.0848  -23.5363    0.0000 C   0  0
    5.9098  -23.5392    0.0000 C   0  0
   12.6441  -20.3435    0.0000 C   0  0
   13.3574  -19.9290    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
 24 28  1  0
 14 15  2  0
 28 31  1  0
 29 27  1  0
 30 29  1  0
 27 30  1  0
 15 10  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00147>
6

$$$$

  SciTegic11161115462D

 30 32  0  0  0  0            999 V2000
   15.6738   -2.9170    0.0000 C   0  0
   14.9576   -3.3284    0.0000 C   0  0
   14.9558   -4.1498    0.0000 C   0  0
   15.6686   -4.5660    0.0000 O   0  0
   16.3848   -4.1546    0.0000 C   0  0
   16.3882   -3.3269    0.0000 C   0  0
   16.3882   -2.5043    0.0000 S   0  0
   16.8005   -1.7897    0.0000 O   0  0
   15.9755   -1.7899    0.0000 O   0  0
   17.1027   -2.9166    0.0000 C   0  0
   17.1016   -3.7440    0.0000 C   0  0
   17.8164   -4.1569    0.0000 C   0  0
   18.5328   -3.7435    0.0000 C   0  0
   18.5300   -2.9130    0.0000 C   0  0
   17.8146   -2.5039    0.0000 C   0  0
   19.2480   -4.1549    0.0000 O   0  0
   14.9592   -2.5046    0.0000 C   0  0
   14.9590   -1.6796    0.0000 O   0  0
   14.2449   -2.9173    0.0000 N   0  0
   13.5303   -2.5050    0.0000 O   0  0
   19.9618   -3.7413    0.0000 C   0  0
   20.6735   -4.1531    0.0000 C   0  0
   21.3869   -3.7402    0.0000 C   0  0
   21.3860   -2.9143    0.0000 C   0  0
   20.6659   -2.5031    0.0000 C   0  0
   19.9555   -2.9184    0.0000 C   0  0
   22.0993   -2.4997    0.0000 O   0  0
   22.8150   -2.9101    0.0000 C   0  0
   23.5282   -2.4956    0.0000 C   0  0
   22.8173   -3.7351    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
 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
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00147>
6.52287874528034

$$$$

          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 TTDC00147>
5.32011805788714

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.1000   -3.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917   -3.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1000   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.3250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.7250    0.0000 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  4  2  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 11  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19  3  1  0     0  0
 20 12  1  0     0  0
 21 16  1  0     0  0
 22  7  2  0     0  0
 23 11  2  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 25  2  0     0  0
 17 16  2  0     0  0
 26 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00147>
7.65757731917779

$$$$

          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 TTDC00147>
7

$$$$

          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 TTDC00147>
7.30102999566398

$$$$

  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 TTDC00147>
5.17392519729917

$$$$

          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 TTDC00147>
8.30102999566398

$$$$

          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 TTDC00147>
8.30102999566398

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -0.9875   -0.5292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5458   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    0.8958    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4000    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0875    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2542    0.1833    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1583   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.8958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6792    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375    1.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3958   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0333    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.8500    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  2  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16 11  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 26  1  0     0  0
 22 18  1  0     0  0
 23 32  2  0     0  0
 24 11  1  0     0  0
 25 19  1  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28  7  1  0     0  0
 29  7  1  0     0  0
 30 22  1  0     0  0
 31 22  2  0     0  0
 32 31  1  0     0  0
 33 30  2  0     0  0
  5  7  1  0     0  0
 25 21  2  0     0  0
 33 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.49485002168009

><pIC50 value against TTDC00147>
7.04575749056067

$$$$

  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 TTDC00147>
5.34678748622466

$$$$

          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 TTDC00147>
5.48811663902113

$$$$

          11280715062D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
   -0.2833   -0.3250    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7833    0.0125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6250    1.8125    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.3708   -0.0875    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7250    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833    2.4208    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.1708    1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3333    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7375    0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    1.4000    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  2  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  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  3  1  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 20  2  0     0  0
 19 16  2  0     0  0
 20 17  1  0     0  0
 21  4  1  0     0  0
 22 15  1  0     0  0
 23  7  2  0     0  0
 24 18  1  0     0  0
 25  8  2  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 27  2  0     0  0
 18 19  1  0     0  0
 28 25  1  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00147>
7.72124639904717

$$$$

          11280714582D 1   1.00000     0.00000     0

 36 36  0     1  0            999 V2000
    5.5875   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1625   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -2.9417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3375   -2.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0167   -2.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0375   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -3.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167    0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7625   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1750   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -6.6500    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  8  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9 21  1  0     0  0
 10 20  1  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  9  2  0     0  0
 15 10  2  0     0  0
  7 16  1  1     0  0
  6 17  1  6     0  0
 18  4  1  0     0  0
 19  9  1  0     0  0
 20 27  1  0     0  0
 21 16  1  0     0  0
 22  5  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 10  1  0     0  0
  8 26  1  1     0  0
 27 33  1  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 24  2  0     0  0
 31 24  1  0     0  0
 32 26  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
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.81445784514563

><pIC50 value against TTDC00147>
5.54363396687096

$$$$

          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 TTDC00147>
5.33161408331

$$$$

          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 TTDC00147>
5.21824462534753

$$$$

  CDK    9/16/09,9:58

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.0878  -23.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348  -22.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922  -23.0594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133  -23.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071  -24.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558  -21.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036  -22.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961  -21.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225  -23.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299  -23.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338  -22.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526  -23.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092  -23.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756  -22.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255  -24.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478  -25.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451  -25.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571  -24.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777  -23.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289  -25.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266  -25.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075  -26.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045  -25.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190  -25.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304  -24.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356  -24.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0 
  1 14  1  1  0  0  0 
  3  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  1  0  0  0 
 16 17  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 13  1  0  0  0  0 
  4  5  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 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  6  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00147>
6.84466396253494

$$$$

          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 TTDC00147>
7.01322826573375

$$$$

          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 TTDC00147>
7.60205999132796

$$$$

          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 TTDC00147>
5.30102999566398

$$$$

          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 TTDC00147>
7.21467016498923

$$$$

          11280715192D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    7.4167   -3.9375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8792   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1792   -3.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2000   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -1.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -6.0875    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 19  1  0     0  0
  5  9  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13  3  1  0     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  1  1  0     0  0
 19 13  1  0     0  0
 20  9  2  0     0  0
 21 12  1  0     0  0
 11 22  1  6     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 25  2  0     0  0
 26 27  1  0     0  0
  2  4  2  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.7281583934635

><pIC50 value against TTDC00147>
6.34678748622466

$$$$

          11280715312D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    2.3417    0.5833    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6167    1.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9042    0.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1917    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7625    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2375    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1875   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500    2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9500   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.9167    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  3  1  0     0  0
  5  3  1  0     0  0
  6 15  1  0     0  0
  7  4  2  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  7  1  0     0  0
 13  6  2  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 14  1  0     0  0
 21 23  2  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 26  1  0     0  0
 21 24  1  0     0  0
  4  6  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00147>
6.9100948885606

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -0.5500   -2.1875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1083   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -2.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9500   -0.7542    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.7708   -1.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5250   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -0.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9583   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3750   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -5.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -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  2  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  2  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15  3  2  0     0  0
 16 11  1  0     0  0
 17 16  2  0     0  0
 18 22  1  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21  4  1  0     0  0
 22 28  1  0     0  0
 23 18  1  0     0  0
 24  6  1  0     0  0
 25  6  1  0     0  0
 26 33  2  0     0  0
 27 11  1  0     0  0
 28 20  2  0     0  0
 29 19  1  0     0  0
 30 26  1  0     0  0
 31 23  1  0     0  0
 32 23  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
  4  6  1  0     0  0
 29 22  2  0     0  0
 34 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.14266750356873

><pIC50 value against TTDC00147>
6.55284196865778

$$$$

          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 TTDC00147>
7.45593195564972

$$$$

          11280714592D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
    5.0417   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5167   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6042   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    5.5625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.5167   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -6.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -6.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -6.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0875   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9500   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  8  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 26  1  0     0  0
 14  3  1  0     0  0
 15  2  1  0     0  0
 16  3  2  0     0  0
 17  5  1  0     0  0
 18 23  2  0     0  0
 19  5  2  0     0  0
 20  4  2  0     0  0
 21  9  2  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 28  1  0     0  0
 26 29  2  0     0  0
 27 15  1  0     0  0
 28 27  2  0     0  0
 29 27  1  0     0  0
 30 18  1  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 30  1  0     0  0
  7 18  1  0     0  0
 25 13  2  0     0  0
M  CHG  2   3   1  14  -1
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00147>
8.22184874961636

$$$$

  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 TTDC00147>
5.22184874961636

$$$$

          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 TTDC00147>
6

$$$$

          11280715232D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    5.1167   -2.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2375   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0000   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -2.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1500   -4.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -5.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9292   -2.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7125   -3.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3000   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 23 20  1  0     0  0
  7  8  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00147>
7.39794000867204

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.2667   -4.8042    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7042   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -7.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.1125    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -7.5250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6125   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -8.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13  5  2  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19 14  2  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 12  2  0     0  0
 26 24  2  0     0  0
 18 21  2  0     0  0
 19 26  1  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00147>
7.79588001734407

$$$$

          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 TTDC00147>
8.18045606445813

$$$$

          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 TTDC00147>
5.65757731917779

$$$$

          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 TTDC00147>
6.19246497193115

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    3.9042   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5792   -7.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3917   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0125   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5500   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -7.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3917   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -7.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2375   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -8.0917    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 28  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 10  2  0     0  0
 26 10  1  0     0  0
 27 30  1  0     0  0
 28 31  2  0     0  0
 29 19  1  0     0  0
 30 29  2  0     0  0
 31 29  1  0     0  0
 32 25  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 35 24  1  0     0  0
 36  7  2  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
 39 34  1  0     0  0
 21 38  1  0     0  0
 27 14  2  0     0  0
 32 34  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00147>
7.69897000433602

$$$$

          11280715232D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    4.9167   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8875   -1.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9667   -4.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3292   -1.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4125   -4.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5917   -2.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6875   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00147>
6.39794000867204

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.1042   -3.1500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7000   -3.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9875   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -4.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.7042    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  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  3  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 16  1  0     0  0
 15  8  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 17 14  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00147>
7.88605664769316

$$$$

          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 TTDC00147>
5.46852108295775

$$$$

          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 TTDC00147>
8.69897000433602

$$$$

  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
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    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
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    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 TTDC00147>
5.06248210798265

$$$$

  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 TTDC00147>
5

$$$$

          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
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    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 TTDC00147>
5.47625353318844

$$$$

          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
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    9.5250   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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  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 TTDC00147>
6.14266750356873

$$$$

          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 TTDC00147>
8.29242982390206

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    8.1167   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2500   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1125   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -2.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4167   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.9000    0.0000 H   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  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9 15  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
  4 17  1  1     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  4 31  1  6     0  0
 29 30  2  0     0  0
  9  6  2  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.07058107428571

><pIC50 value against TTDC00147>
6.25963731050576

$$$$

  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 TTDC00147>
5.48148606012211

$$$$

          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 TTDC00147>
7.03621217265444

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    5.5667   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    6.0792   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -8.1167    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  5  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 21  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  2  1  0     0  0
 13  3  2  0     0  0
 14 10  2  0     0  0
 15  4  2  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 12  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25 17  1  0     0  0
 26 14  1  0     0  0
 27 18  1  0     0  0
 28 26  2  0     0  0
 29 27  2  0     0  0
 14 18  1  0     0  0
  9 20  1  0     0  0
 28 29  1  0     0  0
M  CHG  2   3   1  11  -1
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00147>
8

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.3000   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7750   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8667   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.8167   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3375   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7750   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -6.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3500   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7 12  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11 19  2  0     0  0
 12 10  2  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18  6  1  0     0  0
 19 24  1  0     0  0
 20 23  2  0     0  0
 21 14  1  0     0  0
 22  7  1  0     0  0
 23 21  1  0     0  0
 24 21  2  0     0  0
 25 18  1  0     0  0
 26  4  2  0     0  0
 27 28  2  0     0  0
 28 26  1  0     0  0
 12 27  1  0     0  0
 11 20  1  0     0  0
M  CHG  2   3   1  13  -1
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00147>
8

$$$$

          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 TTDC00147>
7.65757731917779

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    5.1167   -3.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -3.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2375   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7667    0.0000 N   0  3  0  0  0  0           0  0  0
    3.7125   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042    0.0458    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6042   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -2.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1500   -5.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3000   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -6.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9292   -3.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -5.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3000   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 12  1  0     0  0
 10  5  1  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  4  1  0     0  0
 20  3  1  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23  6  1  0     0  0
 24  8  1  0     0  0
 25 13  1  0     0  0
 26 25  1  0     0  0
 27 11  2  0     0  0
 28 12  2  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
  7  8  2  0     0  0
 30 28  1  0     0  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDC00147>
8.22184874961636

$$$$

          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 TTDC00147>
5.3767507096021

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    5.4125   -3.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9792   -3.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6875   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -3.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -6.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -7.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8000   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3667   -3.8292    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  2  1  0     0  0
  6  1  1  0     0  0
  7 15  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  1  0     0  0
 11  7  1  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14  4  2  0     0  0
 15 21  2  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19 23  1  0     0  0
 20 25  2  0     0  0
 21 22  1  0     0  0
 22  5  1  0     0  0
 23 26  2  0     0  0
 24  2  1  0     0  0
 25 21  1  0     0  0
 26 18  1  0     0  0
 27 17  2  0     0  0
 28 19  1  0     0  0
 29 16  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32 31  1  0     0  0
 33 30  2  0     0  0
 34 32  2  0     0  0
 27 23  1  0     0  0
 10  7  2  0     0  0
 33 34  1  0     0  0
 13 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00147>
5.62893213772826

$$$$

          11280715122D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    4.4667   -3.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1792   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0375   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -1.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375   -2.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4542   -4.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0292   -5.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6042   -3.0875    0.0000 F   0  0  0  0  0  0           0  0  0
   10.1542   -4.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6000   -4.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 17  1  0     0  0
 12  5  2  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17 21  1  0     0  0
 18 16  1  0     0  0
 19  1  2  0     0  0
 20  1  2  0     0  0
 21 18  1  0     0  0
 22 13  1  0     0  0
 23 16  2  0     0  0
 24 17  2  0     0  0
 25  3  1  0     0  0
 26  4  1  0     0  0
 27  6  1  0     0  0
 28  7  1  0     0  0
 29 14  1  0     0  0
 30  8  1  0     0  0
 31 22  1  0     0  0
 32 21  1  0     0  0
 33 31  1  0     0  0
 34 31  2  0     0  0
 35 34  1  0     0  0
 36 33  2  0     0  0
 37 35  2  0     0  0
  8  7  2  0     0  0
 36 37  1  0     0  0
 15 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.22184874961636

><pIC50 value against TTDC00147>
5.04575749056067

$$$$

  CDK    9/16/09,9:50

 25 25  0  0  0  0  0  0  0  0999 V2000
    8.1681   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639   -6.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547   -7.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856   -7.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990   -7.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165   -7.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0299   -7.2742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207   -8.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413   -7.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -7.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4608   -7.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1743   -7.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4567   -6.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7517   -8.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4692   -8.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713   -9.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1838  -10.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8982   -9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8914   -8.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1741   -8.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8876   -7.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949   -6.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3082   -6.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   -5.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0258   -6.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  6  0  0  0 
  1  4  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  3  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  1  3  1  0  0  0  0 
 12 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 22  1  6  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  1  0  0  0  0 
  1  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.76955107862173

><pIC50 value against TTDC00147>
6.19382002601611

$$$$

          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 TTDC00147>
5.36151074304536

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -0.8500   -2.1875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4083   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -0.7542    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2250   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -1.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3917   -1.4667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0208   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -3.6750    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  2  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 13  3  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13 23  1  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  2  2  0     0  0
 17  4  2  0     0  0
 18 12  1  0     0  0
 19 18  2  0     0  0
 20 24  1  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 32  1  0     0  0
 24 28  1  0     0  0
 25 20  1  0     0  0
 26 12  1  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29  7  1  0     0  0
 30  7  1  0     0  0
 31 33  1  0     0  0
 32 34  2  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
  5  7  1  0     0  0
 27 24  2  0     0  0
 31 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.03151705144606

><pIC50 value against TTDC00147>
6.00436480540245

$$$$

  CDK    9/16/09,9:54

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.2429   -6.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575   -6.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -6.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -6.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -6.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -5.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -6.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575   -5.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -4.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -4.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -5.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -7.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -6.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -6.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -6.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -7.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -7.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255   -8.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -8.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -9.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117  -10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182  -10.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -9.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -6.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -5.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -7.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -6.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -6.6414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -7.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -5.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562   -7.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659   -7.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -8.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -7.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -5.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -5.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -5.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  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 
 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 
  4  5  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 33 38  1  0  0  0  0 
M  CHG  1  38   1
M  CHG  1  40  -1
M  END

><pIC50 value against TTDC00104>
6.49485002168009

><pIC50 value against TTDC00147>
6.07058107428571

$$$$

          11280715232D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.1125   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6292    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  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21 13  1  0     0  0
 22  9  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
  7  8  2  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.04575749056067

><pIC50 value against TTDC00147>
8.22184874961636

$$$$

          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 TTDC00147>
5.27164621797877

$$$$

          11280715152D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    5.0000   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -3.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2875   -3.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -3.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -7.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8542   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -5.9417    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  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 32  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 25  1  0     0  0
 18 33  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 18  2  0     0  0
 27 18  1  0     0  0
  4 28  1  1     0  0
 29 17  1  0     0  0
  5 30  1  6     0  0
 31 28  1  0     0  0
 32 38  1  0     0  0
 33 31  1  0     0  0
 34 14  1  0     0  0
 35 29  1  0     0  0
 36 30  1  0     0  0
 37 35  1  0     0  0
 38 36  1  0     0  0
 15 19  2  0     0  0
 17 24  2  0     0  0
 12 15  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.10237290870956

><pIC50 value against TTDC00147>
8.16749108729376

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   14.0825  -16.4090    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0825  -17.2378    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7963  -17.6500    0.0000 N   0  0  3  0  0  0           0  0  0
   15.5148  -17.2378    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5148  -16.4090    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7963  -15.9922    0.0000 C   0  0  3  0  0  0           0  0  0
   14.0778  -15.5800    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5062  -15.5732    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4983  -14.7488    0.0000 S   0  0  3  0  0  0           0  0  0
   15.4930  -13.9222    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6741  -14.7556    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3227  -14.7447    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0756  -14.7557    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3652  -15.9941    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6501  -15.5840    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2086  -13.5060    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2035  -12.6800    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4844  -12.2706    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7687  -12.6931    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7773  -13.5176    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4779  -11.4462    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1885  -11.0284    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1820  -10.2041    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1754   -9.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1687   -8.5549    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7952  -18.4743    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0807  -18.8855    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5086  -18.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0861  -19.7078    0.0000 N   0  0  3  0  0  0           0  0  0
   13.3743  -20.1186    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3777  -20.9373    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0908  -21.3477    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8022  -20.9331    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8004  -20.1081    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.94692155651658

><pIC50 value against TTDC00147>
5.20273245916928

$$$$

          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 TTDC00147>
6.41793663708829

$$$$

          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 TTDC00147>
5.53760200210104

$$$$

          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 TTDC00147>
8.21467016498923

$$$$

          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 TTDC00147>
5.63827216398241

$$$$

          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 TTDC00147>
5.48017200622428

$$$$

          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 TTDC00147>
6.50863830616573

$$$$

          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
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    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
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    1.0250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
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    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 TTDC00147>
5.52287874528034

$$$$

          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 TTDC00147>
7.43179827593301

$$$$

          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
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    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 TTDC00147>
6.53760200210104

$$$$

  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 TTDC00147>
6.7594507517174

$$$$

          11280714592D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.7375   -7.5167    0.0000 N   0  3  0  0  0  0           0  0  0
    7.2542   -4.8167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.2167   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7000   -6.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1375   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -7.8167    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7750   -5.1167    0.0000 O   0  5  0  0  0  0           0  0  0
    6.7292   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -6.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9 18  2  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22  3  2  0     0  0
 23 15  1  0     0  0
 24  4  2  0     0  0
 25 22  1  0     0  0
 26 25  2  0     0  0
 24 26  1  0     0  0
  9 17  1  0     0  0
M  CHG  4   1   1   2   1  10  -1  11  -1
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00147>
8

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
   -1.2375   -0.1875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7958   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625    1.2458    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6500    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8375    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0042    0.5333    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4083   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -4.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9792    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    1.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6875    1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292    1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6458   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458    1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083    2.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -4.5625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2667   -3.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4417   -4.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4125    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.5042    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  2  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17 12  1  0     0  0
 18 26  1  0     0  0
 19 17  2  0     0  0
 20 27  1  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 35  1  0     0  0
 27 30  1  0     0  0
 28 20  1  0     0  0
 29 12  1  0     0  0
 30 22  2  0     0  0
 31 21  1  0     0  0
 32  7  1  0     0  0
 33  7  1  0     0  0
 34 28  2  0     0  0
 35 36  2  0     0  0
 36 28  1  0     0  0
 37 34  1  0     0  0
  5  7  1  0     0  0
 31 27  2  0     0  0
 37 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00147>
6.08618614761628

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    9.1917   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4375   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7375   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3042   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3250   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0292   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1875   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0500   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
  8 23  1  1     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00147>
6.67778070526608

$$$$

  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 TTDC00147>
8.60205999132796

$$$$

          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 TTDC00147>
5.38615817812393

$$$$

          11280715532D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   18.2770  -11.5097    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2770  -12.3389    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9913  -12.7513    0.0000 N   0  0  3  0  0  0           0  0  0
   19.7101  -12.3389    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7101  -11.5097    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9913  -11.0927    0.0000 C   0  0  3  0  0  0           0  0  0
   18.2725  -10.6803    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7016  -10.6735    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6937   -9.8488    0.0000 S   0  0  3  0  0  0           0  0  0
   19.6883   -9.0217    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8690   -9.8555    0.0000 O   0  0  0  0  0  0           0  0  0
   20.5184   -9.8446    0.0000 O   0  0  0  0  0  0           0  0  0
   18.2702   -9.8556    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5594  -11.0947    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8440  -10.6843    0.0000 O   0  0  0  0  0  0           0  0  0
   20.4042   -8.6053    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3992   -7.7789    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6796   -7.3693    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9636   -7.7920    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9722   -8.6169    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6731   -6.5446    0.0000 O   0  0  0  0  0  0           0  0  0
   20.3842   -6.1266    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3777   -5.3018    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3710   -4.4764    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3643   -3.6518    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9901  -13.5760    0.0000 S   0  0  3  0  0  0           0  0  0
   18.9827  -14.3963    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8149  -13.5804    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1654  -13.5764    0.0000 O   0  0  0  0  0  0           0  0  0
   18.2647  -14.8020    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5574  -14.3803    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8399  -14.7855    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8320  -15.6110    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5474  -16.0299    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2620  -15.6222    0.0000 C   0  0  0  0  0  0           0  0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 26 29  2  0     0  0
  6  7  1  0     0  0
 27 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 32 33  2  0     0  0
  6  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>
8.50863830616573

><pIC50 value against TTDC00147>
7.18708664335714

$$$$

          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 TTDC00147>
8.50863830616573

$$$$

          11280715122D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.8500   -3.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    9.8500   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167   -3.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1292   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5667   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1792   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -1.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -1.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8417   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8417   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9875   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2542   -4.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -5.5750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.4167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625    1.4583    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  2  1  0     0  0
  5 10  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10 18  1  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 12  1  0     0  0
 19  8  2  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 14  1  0     0  0
 23  7  1  0     0  0
 24 15  2  0     0  0
 25 15  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 18  1  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 34  2  0     0  0
 26 29  2  0     0  0
 35 36  1  0     0  0
  9  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.39794000867204

><pIC50 value against TTDC00147>
5

$$$$

          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 TTDC00147>
5.30102999566398

$$$$

          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 TTDC00147>
5.60205999132796

$$$$

          11280715152D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    5.0000   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -3.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2875   -3.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.1417    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
    8.5667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -4.4417    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  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
  3  9  1  6     0  0
 10  5  2  0     0  0
 11  7  2  0     0  0
 12  5  1  0     0  0
 13 31  1  0     0  0
 14  7  1  0     0  0
 15 20  2  0     0  0
 16  9  1  0     0  0
 17 32  1  0     0  0
 18 25  1  0     0  0
 19 21  2  0     0  0
 20 22  1  0     0  0
 21 16  1  0     0  0
 22 16  2  0     0  0
 23 14  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
  6 29  1  6     0  0
 30 28  1  0     0  0
 31 37  1  0     0  0
 32 30  1  0     0  0
 33 12  2  0     0  0
 34 12  1  0     0  0
 35 18  1  0     0  0
 36 29  1  0     0  0
 37 36  1  0     0  0
 38 33  1  0     0  0
 39 34  2  0     0  0
 40 39  1  0     0  0
 15 19  1  0     0  0
 18 24  2  0     0  0
 13 15  1  0     0  0
 40 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00147>
6.49485002168009

$$$$

          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 TTDC00147>
6.19382002601611

$$$$

          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
    4.7375    2.2500    0.0000 Cl  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
    4.7542    0.8208    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
    3.1042    0.8000    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
    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
    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 TTDC00147>
5.61261017366127

$$$$

          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 TTDC00147>
9

$$$$

          11280714552D 1   1.00000     0.00000     0

 34 36  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  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  3  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
  9  7  1  0     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>
8.22184874961636

><pIC50 value against TTDC00147>
5.06550154875643

$$$$

  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 TTDC00147>
5.48148606012211

$$$$

          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
    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
    4.7375    2.2500    0.0000 O   0  0  0  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
    5.5625    2.2583    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  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  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 TTDC00147>
5.8153085691824

$$$$

          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 TTDC00147>
6.98296666070122

$$$$

          11280714552D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -0.5625   -3.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2500   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0417   -4.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1458   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792    1.1083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8625   -1.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208   -4.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -5.5042    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  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 10  3  0     0  0
  9  7  1  0     0  0
 10 23  1  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15 22  2  0     0  0
 16  7  1  0     0  0
 17 13  2  0     0  0
 18 16  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 28  2  0     0  0
 22 29  1  0     0  0
 23 27  1  0     0  0
 24 18  1  0     0  0
 25  9  1  0     0  0
 26 19  1  0     0  0
 27 20  2  0     0  0
 28 24  1  0     0  0
 29 24  2  0     0  0
 30  5  1  0     0  0
 31  5  1  0     0  0
  4  5  1  0     0  0
 21 15  1  0     0  0
 23 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00147>
5.67778070526608

$$$$

          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 TTDC00147>
7.85387196432176

$$$$

  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 TTDC00147>
7.52287874528034

$$$$

  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 TTDC00147>
5.41139219525731

$$$$

          11280715002D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.5667   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5167   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -8.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -8.0792    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  2  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 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26 20  1  0     0  0
 27 26  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00147>
7.69897000433602

$$$$

          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 TTDC00147>
6.52143350440616

$$$$

          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 TTDC00147>
7.69897000433602

$$$$

          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 TTDC00147>
6.19997064075587

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    8.1167   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8167   -3.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3625   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1125   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.8417   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -6.5417    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  1  1  0     0  0
  6  8  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  8  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 22  2  0     0  0
  2 20  1  0     0  0
  2 21  1  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 19  1  0     0  0
 25 13  1  0     0  0
 26 13  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
 28 29  1  0     0  0
  3  9  2  0     0  0
 19 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00147>
6.52287874528034

$$$$

          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 TTDC00147>
6.41566877563247

$$$$

          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 TTDC00147>
7.0087739243075

$$$$

          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 TTDC00147>
5.52287874528034

$$$$

          11280715152D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    4.1625   -1.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1625   -2.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4417   -3.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7292   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -4.4250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8792   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4417   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  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 17  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13 23  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 18  1  0     0  0
 17 10  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 12  1  0     0  0
 23 21  2  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26 28  1  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 18 20  1  0     0  0
  9  5  1  0     0  0
 26 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
10.3187587626244

><pIC50 value against TTDC00147>
8.24412514432751

$$$$

          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 TTDC00147>
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 TTDC00147>
5.22914798835786

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.2167   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -7.0250    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7000   -8.8250    0.0000 N   0  3  0  0  0  0           0  0  0
    7.2542   -4.3167    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7000   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -8.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7000   -6.4250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1375   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -7.3167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -9.1250    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7750   -4.6250    0.0000 O   0  5  0  0  0  0           0  0  0
    6.7292   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -9.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -6.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -5.2250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12 25  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  4  2  0     0  0
 19  5  2  0     0  0
 20 10  2  0     0  0
 21  7  2  0     0  0
 22 10  1  0     0  0
 23  8  1  0     0  0
 24 27  1  0     0  0
 25 28  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 19 21  1  0     0  0
 24 12  2  0     0  0
M  CHG  6   2   1   3   1   4   1  13  -1  14  -1  15  -1
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00147>
7.92081875395237

$$$$

          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 TTDC00147>
6.49485002168009

$$$$

          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 TTDC00147>
7.22184874961636

$$$$

  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 TTDC00147>
5.88605664769316

$$$$

          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 TTDC00147>
5.76700388960785

$$$$

          11280714592D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    4.7417   -2.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0542   -3.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5292   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8375   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6542   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -1.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1625   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9792   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -2.4667    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  2  0     0  0
  6  4  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  2  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
  4 15  1  1     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18  9  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 17 10  1  0     0  0
 11 16  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.2839966563652

><pIC50 value against TTDC00147>
6.13548891894161

$$$$

  CDK    9/16/09,9:54

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.6833   -9.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -9.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -8.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412   -9.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9702   -9.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -8.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -7.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8208   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   -7.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018   -7.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383   -6.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5327   -5.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   -5.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -5.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -6.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042   -4.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 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 
  6  7  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  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 
M  END

><pIC50 value against TTDC00104>
6.71444269099223

><pIC50 value against TTDC00147>
5.16941133131486

$$$$

          11280715232D 1   1.00000     0.00000     0

 31 31  0     0  0            999 V2000
    5.4417   -2.8750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1667   -3.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1875   -4.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0375   -2.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -3.8500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917   -4.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3375   -5.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -5.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -5.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7417   -0.0250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0375   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.4292    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  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  8  2  0     0  0
 20 10  1  0     0  0
 21  8  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25 20  1  0     0  0
 26  7  1  0     0  0
 27 21  1  0     0  0
 28 10  2  0     0  0
 29 20  2  0     0  0
 30 28  1  0     0  0
 31 30  2  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDC00147>
7.95860731484177

$$$$

          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 TTDC00147>
8

$$$$

          11280715232D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    5.2542   -3.8417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1042   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  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  5  1  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.04575749056067

><pIC50 value against TTDC00147>
7.09691001300806

$$$$

  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 TTDC00147>
6.82390874094432

$$$$

          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 TTDC00147>
8

$$$$

          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 TTDC00147>
7.06048074738138

$$$$

          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 TTDC00147>
5.0395292224657

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    7.6417   -8.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0500   -5.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6417   -7.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -5.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6125   -3.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.1250   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -6.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.5250   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292  -10.0792    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 15  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10 24  2  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 26  1  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  4  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24 31  1  0     0  0
 25 30  2  0     0  0
 26 33  2  0     0  0
 27 32  1  0     0  0
 28 16  1  0     0  0
 29 18  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32 29  2  0     0  0
 33 29  1  0     0  0
 34 23  1  0     0  0
 35  8  2  0     0  0
 36 22  1  0     0  0
 37 22  2  0     0  0
 38 35  1  0     0  0
 39 38  2  0     0  0
 37 39  1  0     0  0
 25 10  1  0     0  0
 27 15  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00147>
7.69897000433602

$$$$

          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
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    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 TTDC00147>
5.37851213541937

$$$$

  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 TTDC00147>
5.2518119729938

$$$$

  SciTegic01161211252D

 29 31  0  0  0  0            999 V2000
    0.5365  -21.3346    0.0000 C   0  0
    0.9578  -20.6262    0.0000 C   0  0
    0.5543  -19.9057    0.0000 C   0  0
   -0.2750  -19.8979    0.0000 C   0  0
   -0.2894  -21.3203    0.0000 C   0  0
   -0.6968  -20.6069    0.0000 C   0  0
   -1.5013  -20.7739    0.0000 C   0  0
   -1.5910  -21.5907    0.0000 N   0  0
   -0.8420  -21.9282    0.0000 C   0  0
   -5.2139  -24.9375    0.0000 C   0  0
   -5.2151  -25.7648    0.0000 C   0  0
   -4.5003  -26.1777    0.0000 C   0  0
   -3.7838  -25.7644    0.0000 C   0  0
   -3.7867  -24.9338    0.0000 C   0  0
   -4.5021  -24.5247    0.0000 C   0  0
   -4.5045  -23.6997    0.0000 S   0  0
   -4.0837  -22.9885    0.0000 N   0  0
   -3.2588  -22.9988    0.0000 C   0  0  1  0  0  0
   -2.8552  -23.7184    0.0000 C   0  0
   -3.2767  -24.4277    0.0000 O   0  0
   -2.0303  -23.7287    0.0000 N   0  0
   -1.6268  -24.4483    0.0000 O   0  0
   -5.2250  -23.2833    0.0000 O   0  0
   -5.0958  -24.2792    0.0000 O   0  0
   -4.5005  -27.0027    0.0000 Br  0  0
   -2.8373  -22.2896    0.0000 C   0  0
   -2.0124  -22.2999    0.0000 C   0  0
   -0.6742  -22.7360    0.0000 O   0  0
   -2.1117  -20.2190    0.0000 O   0  0
 14 15  2  0
 15 10  1  0
  3  4  1  0
 15 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  2  0
 19 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 16 23  2  0
  1  2  1  0
 16 24  2  0
 11 12  1  0
 12 25  1  0
  5  1  2  0
 18 26  1  6
 12 13  2  0
 26 27  1  0
 27  8  1  0
  2  3  2  0
  9 28  2  0
 13 14  1  0
  7 29  2  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00147>
8.39794000867204

$$$$

          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 TTDC00147>
5.18641901143181

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    5.7000   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.0792    0.0000 C   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
    7.2625   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -8.0792    0.0000 F   0  0  0  0  0  0           0  0  0
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    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7875   -6.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -8.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7875   -8.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 14  1  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 26  1  0     0  0
 15  9  1  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18  3  1  0     0  0
 19  4  1  0     0  0
 20 11  2  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24 11  1  0     0  0
 25 28  1  0     0  0
 26 29  2  0     0  0
 27 16  1  0     0  0
 28 27  2  0     0  0
 29 27  1  0     0  0
 30 24  1  0     0  0
  7  8  2  0     0  0
 25 14  2  0     0  0
M  CHG  2   9   1  15  -1
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00147>
8.52287874528034

$$$$

          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 TTDC00147>
6.03621217265444

$$$$

          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 TTDC00147>
5.63827216398241

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    6.3917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8333   -2.7875    0.0000 N   0  3  0  0  0  0           0  0  0
    1.8667   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.5250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0083   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    0.6292   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -3.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8625   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  7  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12 21  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 10  1  0     0  0
 18  2  2  0     0  0
 19 11  1  0     0  0
 20  8  2  0     0  0
 21 24  1  0     0  0
 22 23  2  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
  9 25  1  6     0  0
 26 15  1  0     0  0
 27 15  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
 29 30  1  0     0  0
  3 10  2  0     0  0
 22 12  1  0     0  0
M  CHG  2   2   1  16  -1
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00147>
6.58502665202918

$$$$

          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 TTDC00147>
9.52287874528034

$$$$

          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 TTDC00147>
5.82390874094432

$$$$

          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 TTDC00147>
5.81022904365313

$$$$

          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 TTDC00147>
5.66554624884907

$$$$

          11280715002D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    5.3000   -6.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7750   -5.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8667   -4.0542    0.0000 N   0  3  0  0  0  0           0  0  0
    4.2542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3917   -4.3542    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7750   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -8.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3375   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -9.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5 11  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 22  1  0     0  0
 11 24  1  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19 15  1  0     0  0
 20  7  1  0     0  0
 21  7  2  0     0  0
 22 29  2  0     0  0
 23 28  1  0     0  0
 24 26  2  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
 30 18  1  0     0  0
 31 19  1  0     0  0
 32 19  1  0     0  0
 33 19  1  0     0  0
 27 24  1  0     0  0
 23 10  2  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00147>
8.04575749056067

$$$$

          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 TTDC00147>
7

$$$$

          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 TTDC00147>
5.09691001300806

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    0.7417   -8.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3250   -8.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -8.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9417   -8.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4458   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -9.5792    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.6958   -7.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1500   -7.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500   -7.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8583   -9.1250    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4833   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3125  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333  -10.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0500  -10.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6000   -9.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -7.5750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4792   -8.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1000   -8.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5500   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -7.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -9.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -8.6917    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 14  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13  3  1  0     0  0
 14 25  1  0     0  0
 15  5  2  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 12  2  0     0  0
 19 26  1  0     0  0
 20  6  2  0     0  0
 21  6  1  0     0  0
 22  4  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25 33  1  0     0  0
 26 30  1  0     0  0
 27 19  1  0     0  0
 28  8  1  0     0  0
 29 20  1  0     0  0
 30 21  2  0     0  0
 31 32  1  0     0  0
 32 27  2  0     0  0
 33 34  2  0     0  0
 34 27  1  0     0  0
 29 26  2  0     0  0
 16 17  2  0     0  0
 31 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.44369749923271

><pIC50 value against TTDC00147>
5.17392519729917

$$$$

          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 TTDC00147>
7.04575749056067

$$$$

          11280714592D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    5.7042   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.1292    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  2  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 16  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 18  1  0     0  0
 16 19  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 14  1  0     0  0
 21  9  2  0     0  0
 22  9  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 24 25  2  0     0  0
 15  8  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00147>
7.67778070526608

$$$$

          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 TTDC00147>
8.26760624017703

$$$$

          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 TTDC00147>
7.13076828026902

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    5.7000   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1750   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    6.2167   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 17  2  0     0  0
 11  3  1  0     0  0
 12  2  1  0     0  0
 13  3  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 21  2  0     0  0
 17 22  1  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20  4  2  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 15  1  0     0  0
 24  7  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 18  2  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
 18 26  1  0     0  0
 27 29  1  0     0  0
 10 16  1  0     0  0
M  CHG  2   3   1  11  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00147>
7.82390874094432

$$$$

          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
    5.8042   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   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 TTDC00147>
6.11350927482752

$$$$

  SciTegic11161115462D

 26 28  0  0  0  0            999 V2000
   -3.3929  -15.0461    0.0000 C   0  0
   -4.1091  -15.4576    0.0000 C   0  0
   -4.1108  -16.2790    0.0000 C   0  0
   -3.3981  -16.6952    0.0000 O   0  0
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   -2.6785  -15.4561    0.0000 C   0  0
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   -3.0912  -13.9191    0.0000 O   0  0
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   -1.9651  -15.8732    0.0000 C   0  0
   -1.2503  -16.2860    0.0000 C   0  0
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   -1.2521  -14.6330    0.0000 C   0  0
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   -4.1074  -14.6338    0.0000 C   0  0
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   -4.8218  -15.0465    0.0000 N   0  0
   -5.5364  -14.6341    0.0000 O   0  0
    0.8951  -15.8704    0.0000 C   0  0
    1.6069  -16.2823    0.0000 C   0  0
    2.3202  -15.8693    0.0000 C   0  0
    2.3194  -15.0434    0.0000 N   0  0
    1.5992  -14.6322    0.0000 C   0  0
    0.8888  -15.0475    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>
9.30102999566398

><pIC50 value against TTDC00147>
5.30102999566398

$$$$

          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
    3.8500   -6.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500   -6.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8250   -7.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -7.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9250   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.3667   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.2167   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3292   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.9125   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.0625   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -7.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    1.3042   -2.9875    0.0000 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 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 26  1  0     0  0
 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 TTDC00147>
8.29242982390206

$$$$

          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
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   -0.3500   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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    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 TTDC00147>
5.79588001734407

$$$$

  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
    1.2473   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -4.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.3111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    2.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    2.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8961    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    3.3736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    3.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    3.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  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 TTDC00147>
6.82390874094432

$$$$

          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 TTDC00147>
6.42596873227228

$$$$

          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 TTDC00147>
6.48280410205003

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    2.6875   -3.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -1.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3917   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -1.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6917   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3917   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9000   -0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9000   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2542   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3500   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8500   -2.0042    0.0000 F   0  0  0  0  0  0           0  0  0
   11.3125   -0.6500    0.0000 F   0  0  0  0  0  0           0  0  0
   10.2292   -1.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11 18  1  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  2  2  0     0  0
 17 13  1  0     0  0
 18 27  1  0     0  0
 19  4  2  0     0  0
 20 17  2  0     0  0
 21 28  1  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 35  2  0     0  0
 28 32  1  0     0  0
 29 21  1  0     0  0
 30 13  1  0     0  0
 31 22  1  0     0  0
 32 23  2  0     0  0
 33  8  1  0     0  0
 34 29  1  0     0  0
 35 36  1  0     0  0
 36 29  2  0     0  0
 37 34  2  0     0  0
  8 10  1  0     0  0
 31 28  2  0     0  0
 27 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.04095860767891

><pIC50 value against TTDC00147>
5.00436480540245

$$$$

          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  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 TTDC00147>
6.1232050237993

$$$$

          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 TTDC00147>
7.52287874528034

$$$$

          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 TTDC00147>
5.4907974776689

$$$$

          11280714442D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    3.0167   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -3.8000    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3042   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5917   -3.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0667   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    1.1333    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2708   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.3792    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  2  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11  7  1  0     0  0
 12 18  1  0     0  0
 13  3  2  0     0  0
  7 14  1  1     0  0
 15 10  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 24  2  0     0  0
 19 23  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
  6 22  1  6     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 17  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29 10  1  0     0  0
 30 29  2  0     0  0
 31 30  1  0     0  0
 32 27  2  0     0  0
 33 32  1  0     0  0
  2 34  1  1     0  0
  5  8  1  0     0  0
 28 33  2  0     0  0
 12 19  2  0     0  0
 21 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00147>
5.73992861201492

$$$$

          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 TTDC00147>
6.70333480973847

$$$$

          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 TTDC00147>
5.65757731917779

$$$$

          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 TTDC00147>
7.53910215724345

$$$$

          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 TTDC00147>
7.88605664769316

$$$$

          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 TTDC00147>
6.19246497193115

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    6.3917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8667   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.5250    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3917   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6250   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -6.4042    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  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 18  1  0     0  0
  8 22  1  6     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 25  1  0     0  0
 29 28  2  0     0  0
 27 29  1  0     0  0
  2  9  2  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.2839966563652

><pIC50 value against TTDC00147>
6.23657200643706

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    5.2667   -5.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -7.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8542   -7.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7542    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
    6.3125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1792   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 28  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 29  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 34  1  0     0  0
 28 35  2  0     0  0
 29 33  2  0     0  0
 30 18  1  0     0  0
 31 36  2  0     0  0
 32 23  2  0     0  0
 33 24  1  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 26  1  0     0  0
 37 25  2  0     0  0
 38 31  1  0     0  0
 39 22  1  0     0  0
 29 32  1  0     0  0
 27 13  2  0     0  0
 37 31  1  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00147>
7.74472749489669

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.7000   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1750   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2167   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.1292   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 21  2  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14  4  2  0     0  0
 15  7  2  0     0  0
 16  6  1  0     0  0
 17  8  2  0     0  0
 18 15  1  0     0  0
 19  8  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 13  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25 19  1  0     0  0
 26  7  1  0     0  0
 27  6  1  0     0  0
 28 18  1  0     0  0
 16 18  2  0     0  0
 11 20  1  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00147>
7.61978875828839

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    1.1637  -12.6565    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8747  -12.2380    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8678  -11.4131    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5788  -10.9946    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1499  -11.0066    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5926  -12.6445    0.0000 P   0  0  3  0  0  0           0  0  0
    3.1750  -13.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0916  -11.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0966  -13.3038    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4458  -12.2500    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2708  -11.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0368  -12.9665    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8565  -11.5345    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2692  -11.0053    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9850  -10.5929    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7015  -11.0074    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6978  -11.8386    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9814  -12.2472    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4171  -10.5968    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4170   -9.7675    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.8412  -10.6007    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1259  -11.0075    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5621   -9.3618    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
 22 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00147>
6.79588001734407

$$$$

          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
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    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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    6.3625   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
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    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 TTDC00147>
7.69897000433602

$$$$

  CDK    9/16/09,9:54

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.8754   -6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -5.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -5.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -6.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -5.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -5.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -4.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -5.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -7.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478   -5.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -7.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478   -7.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -7.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455   -8.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429   -8.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -9.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -9.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -9.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -9.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623   -6.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478   -5.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623   -7.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -5.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -6.3480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -6.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3930   -5.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -6.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -7.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -7.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067   -7.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559   -7.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063   -7.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643   -8.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590   -8.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -8.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697   -6.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 
 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 
 38 39  1  0  0  0  0 
 18 27  1  0  0  0  0 
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 38  1  0  0  0  0 
 35 38  1  0  0  0  0 
  1  3  1  0  0  0  0 
 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 TTDC00147>
7.04095860767891

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    9.2250   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3000   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15 21  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  7  2  0     0  0
 19 16  1  0     0  0
 20 16  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
  8 24  1  1     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  8 30  1  6     0  0
 28 29  2  0     0  0
  2  9  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.67778070526608

><pIC50 value against TTDC00147>
6.39794000867204

$$$$

  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 TTDC00147>
5.74472749489669

$$$$

          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 TTDC00147>
5.06550154875643

$$$$

  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 TTDC00147>
6.21467016498923

$$$$

  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 TTDC00147>
5.60205999132796

$$$$

          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 TTDC00147>
5.46852108295775

$$$$

          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 TTDC00147>
8.52287874528034

$$$$

  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 TTDC00147>
6.36151074304536

$$$$

          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 TTDC00147>
6.89619627904404

$$$$

          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 TTDC00147>
6.92081875395237

$$$$

          11280715022D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    2.7750    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.4500    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2542    0.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2000    0.7083    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3917    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4375    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792    1.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    2.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2000    0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4458    3.1083    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    3.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    1.2750    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4125    1.5083    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  2  1  0     0  0
  5  8  1  0     0  0
  6  4  1  0     0  0
  7 17  1  0     0  0
  4  8  1  1     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11 21  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14 11  2  0     0  0
 15  1  2  0     0  0
 16  5  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 26  1  0     0  0
 22  6  1  0     0  0
 23 16  1  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 27  1  0     0  0
 27 29  1  0     0  0
 28 24  1  0     0  0
 29 25  2  0     0  0
 30 22  1  0     0  0
 31 12  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 23  1  0     0  0
 37 38  1  0     0  0
 38 32  2  0     0  0
  2 39  1  1     0  0
  4 40  1  6     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
  7 12  2  0     0  0
 31 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.48945498979339

><pIC50 value against TTDC00147>
6.10347378251045

$$$$

          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 TTDC00147>
5.33535802444388

$$$$

          11280715232D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    5.6042   -3.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2917   -2.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8500   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -1.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5167   -2.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0375   -2.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -4.2042    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  6  1  0     0  0
  6  3  2  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
  5 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00147>
6.09691001300806

$$$$

          11290714372D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   11.6010   -7.4903    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5999   -8.3184    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3153   -8.7316    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0324   -8.3179    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0296   -7.4867    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3135   -7.0771    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8874   -7.0818    0.0000 N   0  3  0  0  0  0           0  0  0
   10.1723   -7.4948    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8872   -6.2560    0.0000 O   0  5  0  0  0  0           0  0  0
   13.7432   -7.0711    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7483   -8.7297    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7495   -9.5555    0.0000 S   0  0  3  0  0  0           0  0  0
   13.7420  -10.3804    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5752   -9.5586    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9237   -9.5530    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4598   -7.4812    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1734   -7.0657    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5989   -6.2377    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8772   -5.8277    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1671   -6.2450    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6016   -7.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8907   -7.4764    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8931   -8.2963    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6056   -8.7050    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3173   -8.2879    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3114   -7.4694    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4627   -8.3156    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  3  4  2  0     0  0
 12 15  2  0     0  0
 10 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 22  2  0     0  0
  7  9  1  0     0  0
 21 18  2  0     0  0
  1  7  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
  5 10  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  4 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 11 27  1  0     0  0
M  CHG  2   7   1   9  -1
M  END

><pIC50 value against TTDC00104>


><pIC50 value against TTDC00147>


$$$$

          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 TTDC00147>
5.92081875395237

$$$$

          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 TTDC00147>
8.52287874528034

$$$$

  CDK    9/16/09,9:54

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.9115  -15.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260  -14.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971  -14.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826  -15.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680  -14.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971  -14.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405  -15.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260  -14.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405  -13.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405  -12.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550  -14.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405  -16.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550  -14.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7695  -15.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840  -14.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7695  -16.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840  -16.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7941  -16.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3816  -17.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5790  -17.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0290  -18.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2804  -18.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0869  -19.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6333  -18.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1984  -15.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840  -14.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1984  -16.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9129  -14.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536  -15.3912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3365  -15.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621  -16.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6431  -14.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290  -15.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125  -15.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027  -16.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6156  -17.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3293  -16.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841  -17.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  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 
 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 
 35 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00147>
6.60205999132796

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.6667   -2.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9167   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8042   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6667   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -1.0167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  6     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  1     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.85387196432176

><pIC50 value against TTDC00147>
6.18708664335714

$$$$

          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 TTDC00147>
6.56863623584101

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -0.8500   -2.1875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4083   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -2.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6500   -0.7542    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.0708   -1.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2250   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5292   -6.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2583   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8000   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -3.6750    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  7  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 14  3  0     0  0
 11  5  1  0     0  0
 12  9  1  0     0  0
 13  2  2  0     0  0
 14 23  1  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  3  2  0     0  0
 18 12  1  0     0  0
 19 18  2  0     0  0
 20 25  1  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 33  1  0     0  0
 24  4  1  0     0  0
 25 30  1  0     0  0
 26 20  1  0     0  0
 27  6  1  0     0  0
 28  6  1  0     0  0
 29 12  1  0     0  0
 30 22  2  0     0  0
 31 21  1  0     0  0
 32 34  1  0     0  0
 33 35  2  0     0  0
 34 26  2  0     0  0
 35 26  1  0     0  0
  4  6  1  0     0  0
 31 25  2  0     0  0
 32 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDC00147>
5.60205999132796

$$$$

          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 TTDC00147>
7.4089353929735

$$$$

          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 TTDC00147>
6.71444269099223

$$$$

          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 TTDC00147>
6.10790539730952

$$$$

          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 TTDC00147>
8.15490195998574

$$$$

  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 TTDC00147>
6.83268266525182

$$$$

          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 TTDC00147>
5.04817696468409

$$$$

          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 TTDC00147>
8.22184874961636

$$$$

          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 TTDC00147>
6.49485002168009

$$$$

          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 TTDC00147>
8.30102999566398

$$$$

  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 TTDC00147>
5.69897000433602

$$$$

          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 TTDC00147>
7.69897000433602

$$$$

          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 TTDC00147>
7.13076828026902

$$$$

          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 TTDC00147>
5.69897000433602

$$$$

          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 TTDC00147>
6.80966830182971

$$$$

          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 TTDC00147>
6.44733178388781

$$$$

          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 TTDC00147>
5.43651891460559

$$$$

          05080814032D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
   -0.2181   -9.0611    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1964   -9.7763    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0207   -9.7763    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4333   -9.0643    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0186   -8.3446    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1937   -8.3446    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2613   -9.0643    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6751   -8.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4947   -8.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9063   -9.0605    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7316   -9.0605    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1450   -8.3399    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9071   -7.6378    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7304   -7.6174    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1359   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7156   -6.1956    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8774   -6.1956    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4598   -6.9193    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1416   -9.7722    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0431   -9.0626    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4569   -8.3489    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2819   -8.3505    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0457   -7.6337    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6957   -7.6368    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.3632   -6.8769    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9773   -6.3260    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6911   -6.7399    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5179   -7.5465    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0708   -8.1588    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8926   -5.5054    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 11 19  1  0     0  0
  1 20  1  0     0  0
  1  2  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  3  4  2  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 24 22  1  6     0  0
 24 25  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
  8  9  1  0     0  0
 28 29  2  0     0  0
  9 10  2  0     0  0
 26 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.24641694110709

><pIC50 value against TTDC00147>
5.60695153358322

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -0.8458   -1.9167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4083   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.4792    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2583   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2250   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -1.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3917   -1.2000    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0208   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3625   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0542    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2500   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0750   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.9625    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  2  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 16  3  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 16 31  1  0     0  0
 17 20  1  0     0  0
 18  4  2  0     0  0
 19 12  1  0     0  0
 20 25  2  0     0  0
 21 17  1  0     0  0
 22 19  2  0     0  0
 23 11  1  0     0  0
 24 11  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 12  1  0     0  0
 28 21  2  0     0  0
 29  7  1  0     0  0
 30  7  1  0     0  0
 31 28  1  0     0  0
 32 17  2  0     0  0
 33 32  1  0     0  0
 34 33  2  0     0  0
  5  7  1  0     0  0
 20 26  1  0     0  0
 28 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.45593195564972

><pIC50 value against TTDC00147>
7.10790539730952

$$$$

          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 TTDC00147>
5.30102999566398

$$$$

          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 TTDC00147>
7.86646109162978

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    5.1000   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9375   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -4.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9625   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.9875    0.0000 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  3  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 14  1  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18  8  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 18  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.07572071393812

><pIC50 value against TTDC00147>
7.02227639471115

$$$$

          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 TTDC00147>
5.67985371388895

$$$$

  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 TTDC00147>
6.09636748391576

$$$$

          11280715532D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
   -4.4422  -17.1915    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4422  -18.0204    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7282  -18.4325    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0098  -18.0204    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0098  -17.1915    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7282  -16.7748    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.4467  -16.3626    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0183  -16.3558    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0262  -15.5315    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.0316  -14.7049    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8505  -15.5382    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2019  -15.5273    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4490  -15.5383    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1594  -16.7768    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8745  -16.3666    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3161  -14.2886    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3210  -13.4627    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0403  -13.0533    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7559  -13.4758    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7473  -14.3003    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0468  -12.2290    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3361  -11.8112    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3426  -10.9869    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3493  -10.1619    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3560   -9.3377    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7294  -19.2568    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4438  -19.6680    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0161  -19.6700    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4450  -20.4923    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1594  -20.9035    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1605  -21.7278    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00147>
5.32790214206428

$$$$

          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 TTDC00147>
6.15739076038944

$$$$

          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 TTDC00147>
5.42250820016278

$$$$

  CDK    9/16/09,9:54

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.6961    0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4106    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9816    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    0.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5526    1.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9816    2.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1251    0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4106    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1251    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1251    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8395    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1251    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8395    1.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5540    0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2686    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5540    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2686   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5787   -0.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1661   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3635   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8136   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650   -2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8714   -2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179   -2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831    0.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2686    2.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6975    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382    0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1302   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8413    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -0.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0 
 18 27  1  0  0  0  0 
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  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  2  0  0  0  0 
  2  8  1  1  0  0  0 
 30 31  1  0  0  0  0 
 14 16  1  6  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
 17 20  1  0  0  0  0 
 32 35  1  0  0  0  0 
  8  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5

><pIC50 value against TTDC00147>
6.48148606012211

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    4.0417   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4750   -3.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6167   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4750   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1917   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -1.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -5.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9042   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -6.1750    0.0000 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  6     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  9  1  0     0  0
 15 20  2  0     0  0
 16  6  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 15  1  0     0  0
 22 11  1  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 22  1  0     0  0
 15 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.06550154875643

><pIC50 value against TTDC00147>
6.47366072261016

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    4.1917   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8542   -7.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6667   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2917   -7.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -7.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6667   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -6.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -7.8792    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  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  7  1  0     0  0
 13 26  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 21  1  0     0  0
 17  2  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 12  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 28  1  0     0  0
 26 29  2  0     0  0
 27 19  1  0     0  0
 28 27  2  0     0  0
 29 27  1  0     0  0
 30 24  1  0     0  0
 31  7  2  0     0  0
 32 31  1  0     0  0
 33 32  2  0     0  0
 34 17  1  0     0  0
 35 17  2  0     0  0
 36 35  1  0     0  0
 37 34  2  0     0  0
 38 36  2  0     0  0
 21 33  1  0     0  0
 25 13  2  0     0  0
 38 37  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDC00147>
7.74472749489669

$$$$

          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 TTDC00147>
5.3767507096021

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    9.2250   -2.9750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0375   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3000   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0792   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6500   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -2.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9375   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.3542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15 21  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  7  2  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
  8 24  1  6     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  8 30  1  1     0  0
 28 29  2  0     0  0
  2  9  2  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.61978875828839

><pIC50 value against TTDC00147>
6.4089353929735

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -0.1375   -1.4875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6958   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -0.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5500   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1042   -0.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6917   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5917    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -2.9667    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2167    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.8042    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  2  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16 11  1  0     0  0
 17 22  1  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27 26  1  0     0  0
 28 11  1  0     0  0
 29 24  1  0     0  0
 30 25  2  0     0  0
 31  7  1  0     0  0
 32  7  1  0     0  0
 33 27  1  0     0  0
  5  7  1  0     0  0
 23 17  2  0     0  0
 29 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.17392519729917

><pIC50 value against TTDC00147>
8.53760200210104

$$$$

          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 TTDC00147>
6.5185573714977

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.0875   -7.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5667   -7.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.6167    0.0000 N   0  3  0  0  0  0           0  0  0
    5.0417   -6.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6125   -7.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -8.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.9167    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1292   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -6.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -8.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4792   -5.5250    0.0000 O   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  3  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 25  1  0     0  0
 21 24  2  0     0  0
 22 15  1  0     0  0
 23 26  1  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26 19  2  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 17  1  0     0  0
 27 23  2  0     0  0
 21 10  1  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00147>
8

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.5667   -6.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -4.6125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5167   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -7.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.9125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -7.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -6.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -8.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6000   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -8.8375    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  2  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 20  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 14  1  0     0  0
 13  3  2  0     0  0
 14 22  1  0     0  0
 15  5  2  0     0  0
 16 12  2  0     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19  6  2  0     0  0
 20 27  2  0     0  0
 21 26  1  0     0  0
 22 24  2  0     0  0
 23 11  1  0     0  0
 24 19  1  0     0  0
 25 18  2  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
 29 12  1  0     0  0
 25 22  1  0     0  0
 21  9  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00147>
8

$$$$

  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 TTDC00147>
5.79588001734407

$$$$

          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 TTDC00147>
8.04575749056067

$$$$

          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
   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 TTDC00147>
6.50445566245355

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
    8.5155    1.8080    0.0000 C   0  0
    7.7993    1.3966    0.0000 C   0  0
    7.7975    0.5752    0.0000 C   0  0
    8.5102    0.1590    0.0000 N   0  0
    9.2264    0.5704    0.0000 C   0  0
    9.2299    1.3981    0.0000 C   0  0
    9.2298    2.2207    0.0000 S   0  0
    9.6422    2.9353    0.0000 O   0  0
    8.8172    2.9351    0.0000 O   0  0
    9.9444    1.8084    0.0000 C   0  0
    9.9432    0.9810    0.0000 C   0  0
   10.6581    0.5681    0.0000 C   0  0
   11.3745    0.9815    0.0000 C   0  0
   11.3716    1.8120    0.0000 C   0  0
   10.6563    2.2211    0.0000 C   0  0
   12.0896    0.5701    0.0000 O   0  0
    7.8009    2.2204    0.0000 C   0  0
    7.8007    3.0454    0.0000 O   0  0
    7.0865    1.8077    0.0000 N   0  0
    6.3719    2.2200    0.0000 O   0  0
   12.8034    0.9837    0.0000 C   0  0
   13.5152    0.5719    0.0000 C   0  0
   13.5075    2.2219    0.0000 C   0  0
   12.7972    1.8066    0.0000 C   0  0
   14.2247    1.8126    0.0000 C   0  0
   14.2314    0.9888    0.0000 C   0  0
   14.9365    2.2298    0.0000 O   0  0
    8.5073   -0.6660    0.0000 C   0  0
   15.6536    1.8220    0.0000 C   0  0
   16.3654    2.2392    0.0000 F   0  0
   15.6590    0.9970    0.0000 F   0  0
   16.3625    1.4125    0.0000 F   0  0
    7.7914   -1.0760    0.0000 C   0  0
    7.0784   -0.6609    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
 33 34  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00147>
5.34678748622466

$$$$

          11280714592D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    3.2917   -4.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5792   -4.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3167   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8875   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4750   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -5.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -4.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4750   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -1.1167    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  2  0     0  0
  6  4  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  2  1  0     0  0
 13 21  1  0     0  0
 14  6  2  0     0  0
 15 20  2  0     0  0
 16  6  1  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
 19 24  2  0     0  0
 20 25  1  0     0  0
 21  9  2  0     0  0
 22 12  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 23  2  0     0  0
  4 26  1  1     0  0
 27 16  1  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 22 11  1  0     0  0
 10 13  2  0     0  0
 19 15  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00147>
5.69486368105636

$$$$

          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 TTDC00147>
6.48280410205003

$$$$

          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 TTDC00147>
6.86966623150499

$$$$

          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 TTDC00147>
5.70774392864352

$$$$

          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 TTDC00147>
8.72124639904717

$$$$

          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 TTDC00147>
8.92081875395237

$$$$

          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 TTDC00147>
9.30102999566398

$$$$

          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 TTDC00147>
6.55284196865778

$$$$

          11280715062D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    3.5542   -3.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4917   -1.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8167   -3.2292    0.0000 N   0  0  1  0  0  0           0  0  0
    3.2750   -1.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0750   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
   10.6917   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0542   -1.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9000   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3500   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -1.8792    0.0000 F   0  0  0  0  0  0           0  0  0
   10.8500   -2.0042    0.0000 F   0  0  0  0  0  0           0  0  0
   11.3125   -0.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -3.0250    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  6  1  0     0  0
  5  4  1  0     0  0
  3  6  1  6     0  0
  7 15  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  8  1  0     0  0
 15 25  1  0     0  0
 16 14  2  0     0  0
 17 26  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23  1  1  0     0  0
 24  3  1  0     0  0
 25 33  1  0     0  0
 26 30  1  0     0  0
 27 17  1  0     0  0
 28  6  1  0     0  0
 29  8  1  0     0  0
 30 19  2  0     0  0
 31 18  1  0     0  0
 32 27  2  0     0  0
 33 34  2  0     0  0
 34 27  1  0     0  0
 35 32  1  0     0  0
 36 24  1  0     0  0
 28 36  1  0     0  0
 31 26  2  0     0  0
 35 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDC00147>
5.09691001300806

$$$$

          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 TTDC00147>
7.76955107862173

$$$$

          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 TTDC00147>
5.18045606445813

$$$$

          11280715532D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
   -5.3594   -4.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3594   -5.2357    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6454   -5.6480    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9267   -5.2357    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9267   -4.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6454   -3.9898    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.3640   -3.5776    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9353   -3.5707    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9432   -2.7462    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.9486   -1.9193    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7676   -2.7528    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1187   -2.7420    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3662   -2.7530    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.0769   -3.9918    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.7942   -3.5815    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2328   -1.5031    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2379   -0.6769    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9572   -0.2673    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6730   -0.6899    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6644   -1.5146    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9637    0.5572    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2529    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2594    1.7996    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2660    2.6247    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2727    3.4493    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6465   -6.4725    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3612   -6.8838    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9330   -6.8858    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3623   -7.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0769   -8.1196    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0781   -8.9441    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.7936   -9.3554    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3646   -9.3574    0.0000 C   0  0  0  0  0  0           0  0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.51999305704285

><pIC50 value against TTDC00147>
5.09854167860389

$$$$

          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 TTDC00147>
5.37314658533328

$$$$

          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 TTDC00147>
8.61978875828839

$$$$

          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 TTDC00147>
8.22184874961636

$$$$

          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
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    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 TTDC00147>
5.22914798835786

$$$$

          11280714592D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -6.7750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2667   -4.6542    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -6.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6542   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -4.9625    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  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 15  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  3  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 20  1  0     0  0
 16 19  2  0     0  0
 17 12  1  0     0  0
 18  6  1  0     0  0
 19 17  1  0     0  0
 20 17  2  0     0  0
 21 14  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 25 26  2  0     0  0
  7 16  1  0     0  0
M  CHG  2   2   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00147>
7.61978875828839

$$$$

  CDK    9/16/09,9:54

 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.0397  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397  -10.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108  -11.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327  -11.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818  -10.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108  -10.2750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896  -11.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035  -11.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040  -10.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -9.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734  -10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7542  -11.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4357  -10.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -9.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6263   -7.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -8.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -6.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -6.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -5.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -5.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -5.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -6.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686  -11.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  2  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  1  0  0  0  0 
  4  9  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 
 15 18  1  0  0  0  0 
 22 37  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.79048498545737

><pIC50 value against TTDC00147>
6.26600071346161

$$$$

          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 TTDC00147>
8.58502665202918

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 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  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
    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
   -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
    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
   -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
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    0.8500   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
  2  1  1  0     0  0
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  7  1  1  0     0  0
  8 10  1  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 11 16  1  1     0  0
 17  8  2  0     0  0
 10 18  1  1     0  0
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 22 13  1  0     0  0
 23  4  1  0     0  0
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 32 27  1  0     0  0
 33 27  1  0     0  0
  4  5  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00147>
9

$$$$

          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 TTDC00147>
6

$$$$

          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 TTDC00147>
8

$$$$

  SciTegic01161211262D

 24 24  0  0  0  0            999 V2000
   18.8069   -8.2958    0.0000 C   0  0
   18.8057   -9.1232    0.0000 C   0  0
   19.5206   -9.5360    0.0000 C   0  0
   20.2370   -9.1227    0.0000 C   0  0
   20.2341   -8.2922    0.0000 C   0  0
   19.5188   -7.8830    0.0000 C   0  0
   19.5163   -7.0580    0.0000 S   0  0
   19.9082   -6.3303    0.0000 N   0  0
   20.7329   -6.3072    0.0000 C   0  0  1  0  0  0
   21.1652   -7.0099    0.0000 C   0  0
   20.7727   -7.7356    0.0000 O   0  0
   21.9898   -6.9869    0.0000 N   0  0
   22.4221   -7.6896    0.0000 O   0  0
   19.4760   -5.6276    0.0000 C   0  0
   18.7958   -7.4625    0.0000 O   0  0
   18.7958   -6.6417    0.0000 O   0  0
   18.6513   -5.6506    0.0000 C   0  0
   18.2190   -4.9479    0.0000 C   0  0
   18.2589   -6.3763    0.0000 C   0  0
   21.1253   -5.5816    0.0000 C   0  0
   21.9500   -5.5586    0.0000 C   0  0
   20.6931   -4.8789    0.0000 C   0  0
   19.5204  -10.3610    0.0000 O   0  0
   18.8058  -10.7734    0.0000 C   0  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  7 16  2  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  9 20  1  6
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
 10 11  2  0
  3 23  1  0
  5  6  2  0
 23 24  1  0
M  END

><pIC50 value against TTDC00104>
7.53760200210104

><pIC50 value against TTDC00147>
7.2518119729938

$$$$

          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 TTDC00147>
5.07572071393812

$$$$

          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 TTDC00147>
5.41005039867429

$$$$

          02060813472D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    4.8219  -22.7466    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8219  -23.5770    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5370  -23.9900    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2568  -23.5770    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2568  -22.7466    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5370  -22.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8173  -21.9163    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1032  -22.3312    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8149  -21.0905    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3869  -21.9202    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2441  -21.9117    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9633  -22.3175    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6710  -22.7283    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3735  -21.6008    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5597  -23.0381    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6662  -23.5475    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3731  -23.9582    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0835  -23.5507    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0829  -22.7282    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3754  -22.3213    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7984  -23.9643    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5140  -23.5522    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2287  -23.9657    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9377  -24.3753    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6487  -24.7882    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5358  -24.8158    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2504  -25.2297    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2449  -26.0557    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9587  -26.4695    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6755  -26.0575    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6739  -25.2274    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9595  -24.8173    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9572  -23.9915    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5280  -26.4655    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  1  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  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 12 14  2  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 12 15  2  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 13 16  2  0     0  0
 32 33  1  0     0  0
  7  8  1  0     0  0
 28 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.25570701687732

><pIC50 value against TTDC00147>
5.57186520597121

$$$$

          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
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    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 TTDC00147>
6.20901152491119

$$$$

          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 TTDC00147>
9.22184874961636

$$$$

  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 TTDC00147>
5.31875876262441

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
   -0.8178    5.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    4.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    2.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.6146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -1.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -3.0896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -1.8521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3256   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.8521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -2.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 10  2  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 20 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
8.32790214206428

><pIC50 value against TTDC00147>
8.18045606445813

$$$$

          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 TTDC00147>
5.79048498545737

$$$$

          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 TTDC00147>
6.02594909720712

$$$$

          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 TTDC00147>
6.33254704711005

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    5.1000   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -5.3250    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  1  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  3  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
 15  9  1  0     0  0
 16  4  1  0     0  0
 17 12  1  0     0  0
 18 17  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.06048074738138

><pIC50 value against TTDC00147>
6.88605664769316

$$$$

          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 TTDC00147>
5.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    5.2667   -5.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -7.9750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.1625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -6.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.4625    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417  -10.3875    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  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 27  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 29  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 34  1  0     0  0
 28 33  2  0     0  0
 29 31  2  0     0  0
 30 18  1  0     0  0
 31 24  1  0     0  0
 32 23  2  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
 35 26  1  0     0  0
 36 25  2  0     0  0
 37 35  2  0     0  0
 38 22  1  0     0  0
 39 37  1  0     0  0
 29 32  1  0     0  0
 13 28  1  0     0  0
 36 37  1  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00147>
7.72124639904717

$$$$

          11280714442D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    5.1625    1.0875    0.0000 N   0  3  0  0  0  0           0  0  0
    3.0167   -3.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -3.8625    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3042   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1625    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.4500    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0667   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750    1.5083    0.0000 O   0  5  0  0  0  0           0  0  0
    4.4500   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    1.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.4417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  3  1  0     0  0
  6  5  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 19  1  1     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12 16  1  0     0  0
 13  1  1  0     0  0
 14 11  2  0     0  0
 15  1  2  0     0  0
 16  9  1  0     0  0
 17 14  1  0     0  0
 18  4  2  0     0  0
 19 24  1  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 27  2  0     0  0
  7 25  1  6     0  0
 26 22  2  0     0  0
 27 23  1  0     0  0
 28 21  1  0     0  0
 29  5  1  0     0  0
 30  8  2  0     0  0
 31  6  1  0     0  0
 32 33  2  0     0  0
 33 30  1  0     0  0
 34 29  2  0     0  0
 35 34  1  0     0  0
  3 36  1  1     0  0
 14 32  1  0     0  0
 24 26  1  0     0  0
  6 10  1  0     0  0
 31 35  2  0     0  0
M  CHG  2   1   1  13  -1
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00147>
5.71421772622061

$$$$

  CDK    9/16/09,9:54

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.5866    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    1.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    3.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    1.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -0.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    0.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446    0.7609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362    0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550    1.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583    1.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  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 
 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 
 33 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.03621217265444

><pIC50 value against TTDC00147>
7.03151705144607

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -0.4958   -1.4167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0583   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.0125    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9083   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7417   -0.7000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292    0.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9000   -2.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -3.3167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4417   -2.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6125   -3.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1542   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5458   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -0.1292    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  2  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 13  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13 24  1  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  2  2  0     0  0
 17  4  2  0     0  0
 18 12  1  0     0  0
 19 29  1  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 11  2  0     0  0
 23 11  1  0     0  0
 24 32  2  0     0  0
 25 31  1  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 20  2  0     0  0
 32 20  1  0     0  0
 33 12  1  0     0  0
 34  7  1  0     0  0
 35  7  1  0     0  0
  5  7  1  0     0  0
 30 19  2  0     0  0
 25 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.34678748622466

><pIC50 value against TTDC00147>
7.35654732351381

$$$$

          11280715312D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    3.9042   -0.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1792    0.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4667   -0.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3875    1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3875   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.4917    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  3  1  0     0  0
  6 15  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  7  1  0     0  0
 12  1  1  0     0  0
 13  6  2  0     0  0
 14 13  1  0     0  0
 15  8  1  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 17  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 22  2  0     0  0
 26 25  1  0     0  0
 26 24  2  0     0  0
  4  6  1  0     0  0
 11 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.56863623584101

><pIC50 value against TTDC00147>
6.22548303427145

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.7000   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    6.7292   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.3542    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
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7875   -6.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 16  2  0     0  0
 13 20  1  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16  8  1  0     0  0
 17  4  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 27  2  0     0  0
 21 26  1  0     0  0
 22  5  1  0     0  0
 23  7  1  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 24  2  0     0  0
 27 24  1  0     0  0
 28 19  1  0     0  0
  7 12  1  0     0  0
 21 13  2  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00147>
8.04575749056067

$$$$

          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 TTDC00147>
8.72124639904717

$$$$

  CDK    9/16/09,9:57

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.7986  -18.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7974  -19.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5122  -19.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287  -19.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2258  -18.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5104  -18.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9387  -18.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6547  -18.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6545  -19.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3697  -19.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0836  -19.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0778  -18.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3620  -17.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001  -19.6378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5125  -20.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5117  -20.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1043  -21.5882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9293  -21.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2112  -18.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3908  -20.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826  -19.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685  -19.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6537  -19.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691  -18.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 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 
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00147>
5.26760624017703

$$$$

  CDK    9/16/09,9:54

 47 48  0  0  0  0  0  0  0  0999 V2000
   10.9034  -22.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210  -22.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860  -22.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4685  -22.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7511  -22.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860  -21.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3384  -22.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210  -21.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3384  -21.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3384  -20.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0559  -21.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3384  -23.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0559  -22.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7733  -22.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4908  -22.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7733  -23.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4908  -24.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8063  -24.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3921  -25.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5862  -24.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0339  -25.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2863  -26.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0962  -26.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6450  -25.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082  -22.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4908  -21.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082  -23.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258  -22.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336  -22.9345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438  -23.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214  -22.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740  -23.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875  -22.9254    0.0000 C   0  0  0  0  0  0  0  0  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  1  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  1  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  1  0  0  0  0 
 18 27  1  0  0  0  0 
 37 38  1  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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 40 41  1  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  1  0  0  0  0 
 20 21  1  0  0  0  0 
 43 44  1  0  0  0  0 
  9 11  1  0  0  0  0 
 44 45  1  0  0  0  0 
 21 22  2  0  0  0  0 
 45 46  1  0  0  0  0 
  3  6  2  0  0  0  0 
 46 47  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00147>
6.35654732351381

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    5.0000   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -3.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2875   -3.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -3.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8542   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4250    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
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  5  4  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8 14  1  0     0  0
  9  1  2  0     0  0
  3 10  1  6     0  0
 11 18  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14 21  2  0     0  0
 15 33  1  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18 22  2  0     0  0
 19 25  2  0     0  0
 20 10  1  0     0  0
 21 34  1  0     0  0
 22 21  1  0     0  0
 23  8  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 20  1  0     0  0
 27 20  2  0     0  0
 28 16  1  0     0  0
 29 11  1  0     0  0
  4 30  1  1     0  0
  5 31  1  6     0  0
 32 30  1  0     0  0
 33 39  1  0     0  0
 34 32  1  0     0  0
 35 17  1  0     0  0
 36 23  1  0     0  0
 37 29  1  0     0  0
 38 31  1  0     0  0
 39 38  1  0     0  0
 19 24  1  0     0  0
 15 19  1  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00147>
6.63827216398241

$$$$

          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
    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  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 TTDC00147>
5.50863830616573

$$$$

  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 TTDC00147>
5.85387196432176

$$$$

          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 TTDC00147>
5.85387196432176

$$$$

          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 TTDC00147>
5.30111686324741

$$$$

  SciTegic11161115462D

 32 36  0  0  0  0            999 V2000
   16.6488   -3.0795    0.0000 C   0  0
   15.9326   -3.4909    0.0000 C   0  0
   15.9308   -4.3123    0.0000 C   0  0
   16.6436   -4.7285    0.0000 N   0  0
   17.3598   -4.3171    0.0000 C   0  0
   17.3632   -3.4894    0.0000 C   0  0
   17.3632   -2.6668    0.0000 S   0  0
   17.7755   -1.9522    0.0000 O   0  0
   16.9505   -1.9524    0.0000 O   0  0
   18.0777   -3.0791    0.0000 C   0  0
   18.0766   -3.9065    0.0000 C   0  0
   18.7914   -4.3194    0.0000 C   0  0
   19.5078   -3.9060    0.0000 C   0  0
   19.5050   -3.0755    0.0000 C   0  0
   18.7896   -2.6664    0.0000 C   0  0
   20.2230   -4.3174    0.0000 O   0  0
   15.9342   -2.6671    0.0000 C   0  0
   15.9340   -1.8421    0.0000 O   0  0
   15.2199   -3.0798    0.0000 N   0  0
   14.5053   -2.6675    0.0000 O   0  0
   20.9368   -3.9038    0.0000 C   0  0
   21.6485   -4.3156    0.0000 C   0  0
   21.6409   -2.6656    0.0000 C   0  0
   20.9305   -3.0809    0.0000 C   0  0
   16.6406   -5.5535    0.0000 C   0  0
   22.3610   -3.0768    0.0000 C   0  0
   22.3647   -3.8987    0.0000 C   0  0
   23.1476   -4.1493    0.0000 O   0  0
   23.6278   -3.4820    0.0000 C   0  0
   23.1416   -2.8193    0.0000 O   0  0
   16.2307   -6.2654    0.0000 C   0  0
   17.0557   -6.2684    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
 22 27  1  0
 11 12  1  0
 26 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
 26 27  2  0
  8  7  2  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 31 25  1  0
 32 31  1  0
 25 32  1  0
 13 16  1  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00147>
6

$$$$

          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 TTDC00147>
9.58502665202918

$$$$

          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 TTDC00147>
6.93554201077308

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    5.7042   -7.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -7.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.2625    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4000   -7.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -6.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.5667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.3750    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  2  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 16  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 18  1  0     0  0
 16 19  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 14  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 15  9  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.44369749923271

><pIC50 value against TTDC00147>
7.58502665202918

$$$$

          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 TTDC00147>
7.72124639904717

$$$$

          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 TTDC00147>
7.88605664769316

$$$$

  SciTegic11161115462D

 28 30  0  0  0  0            999 V2000
    6.5946  -11.2961    0.0000 C   0  0
    5.8784  -11.7076    0.0000 C   0  0
    5.8767  -12.5290    0.0000 C   0  0
    6.5894  -12.9452    0.0000 O   0  0
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    4.4511  -10.8842    0.0000 O   0  0
   10.8826  -12.1204    0.0000 C   0  0
   11.5944  -12.5323    0.0000 C   0  0
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 15 10  1  0
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 10  7  1  0
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 17 18  2  0
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 19 20  1  0
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 16 21  1  0
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 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
  7  9  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00147>
5.60205999132796

$$$$

          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
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    2.7250   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
  3  7  1  0     0  0
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  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 TTDC00147>
7.88605664769316

$$$$

  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
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 22 23  1  0  0  0  0
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 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 TTDC00147>
9.39794000867204

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    0.5250    3.2708    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1875    2.8708    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8958    3.2708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6125    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    3.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7375    2.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1875    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.6125    2.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.5250    4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250    3.2708    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.8958    4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333    4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.5250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
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  5  1  2  0     0  0
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  7  2  1  0     0  0
  8  9  1  0     0  0
  9 16  1  0     0  0
 10  4  2  0     0  0
 11 12  1  0     0  0
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 13  1  1  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16 18  2  0     0  0
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 18 11  1  0     0  0
 19 23  1  0     0  0
 20 24  2  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 21  2  0     0  0
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 25 14  1  0     0  0
 26 13  1  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29  8  1  0     0  0
  3 22  1  0     0  0
 12 19  2  0     0  0
  9 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDC00147>
5.49948908947366

$$$$

          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
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    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 TTDC00147>
6.58502665202918

$$$$

  SciTegic01161211212D

 22 22  0  0  0  0            999 V2000
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 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 20 22  1  0
M  END

><pIC50 value against TTDC00104>
6.72124639904717

><pIC50 value against TTDC00147>
5.82390874094432

$$$$

  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 TTDC00147>
5.26280735729526

$$$$

          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 TTDC00147>
6.25963731050576

$$$$

          11280715232D 1   1.00000     0.00000     0

 33 33  0     0  0            999 V2000
    4.9792   -3.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7042   -3.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7167   -4.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4292   -4.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2792   -2.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4542   -5.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1000   -0.4292    0.0000 N   0  3  0  0  0  0           0  0  0
    3.5750   -3.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8667   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -2.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4000   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -4.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4000   -3.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8042   -0.8417    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1000    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -3.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0250   -4.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8750   -5.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1292   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1667   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0125   -5.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1667   -6.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7542   -6.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6875   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.6542    0.0000 O   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  4  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 28  2  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18  3  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21  4  1  0     0  0
 22  9  2  0     0  0
 23  9  1  0     0  0
 24  6  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27 30  2  0     0  0
 28 31  1  0     0  0
 29 13  1  0     0  0
 30 29  1  0     0  0
 31 29  2  0     0  0
 32  8  1  0     0  0
 33 23  1  0     0  0
 27 12  1  0     0  0
M  CHG  2   7   1  16  -1
M  END

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDC00147>
7.95860731484177

$$$$

  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 TTDC00147>
5.38721614328026

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.7000   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7000   -7.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -6.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -8.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    0.0000 O   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  9  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8 18  2  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  7  2  0     0  0
 12  2  2  0     0  0
 13  1  2  0     0  0
 14  3  1  0     0  0
 15  5  2  0     0  0
 16  5  1  0     0  0
 17  6  2  0     0  0
 18 25  1  0     0  0
 19 24  2  0     0  0
 20 23  2  0     0  0
 21 14  1  0     0  0
 22  7  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 16  1  0     0  0
 11 20  1  0     0  0
  8 19  1  0     0  0
M  CHG  2   2   1  10  -1
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00147>
7.88605664769316

$$$$

  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 TTDC00147>
5

$$$$

          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 TTDC00147>
6.82390874094432

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    5.0000   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -3.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2875   -3.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -3.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8542   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4250    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -5.9417    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  4  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8 31  1  0     0  0
  9  1  2  0     0  0
  3 10  1  6     0  0
 11  8  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14  8  2  0     0  0
 15 34  1  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18 11  2  0     0  0
 19 24  1  0     0  0
 20 10  1  0     0  0
 21 14  1  0     0  0
 22 21  2  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 16  1  0     0  0
 28 11  1  0     0  0
  4 29  1  1     0  0
 30 21  1  0     0  0
 31 33  1  0     0  0
  5 32  1  6     0  0
 33 29  1  0     0  0
 34 39  1  0     0  0
 35 17  1  0     0  0
 36 28  1  0     0  0
 37 30  1  0     0  0
 38 32  1  0     0  0
 39 38  1  0     0  0
 19 23  2  0     0  0
 15 19  1  0     0  0
 22 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00147>
6.85387196432176

$$$$

  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 TTDC00147>
5.86327943284359

$$$$

          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 TTDC00147>
6.39794000867204

$$$$

          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 TTDC00147>
9

$$$$

          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
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    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
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    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 TTDC00147>
5.67778070526608

$$$$

  SciTegic01161211232D

 26 29  0  0  0  0            999 V2000
   -4.8639   -4.5089    0.0000 C   0  0
   -4.1947   -4.9886    0.0000 N   0  0
   -3.5288   -4.5043    0.0000 C   0  0
   -3.7890   -3.7211    0.0000 C   0  0  2  0  0  0
   -4.6132   -3.7241    0.0000 N   0  0
   -3.3736   -3.0051    0.0000 C   0  0
   -2.5478   -3.0053    0.0000 N   0  0
   -2.0683   -3.6762    0.0000 C   0  0
   -2.0680   -2.3384    0.0000 C   0  0
   -1.2825   -2.5924    0.0000 C   0  0
   -1.2849   -3.4178    0.0000 C   0  0
   -0.5720   -3.8329    0.0000 C   0  0
    0.1440   -3.4197    0.0000 C   0  0
    0.1425   -2.5912    0.0000 C   0  0
   -0.5710   -2.1839    0.0000 C   0  0
   -2.7423   -4.7555    0.0000 O   0  0
   -5.6487   -4.7655    0.0000 O   0  0
   -2.3225   -1.5530    0.0000 O   0  0
   -4.2253   -3.0210    0.0000 C   0  0
   -3.8400   -2.2947    0.0000 C   0  0
   -4.2756   -1.5950    0.0000 C   0  0
   -5.1014   -1.6244    0.0000 C   0  0
   -5.4898   -2.3593    0.0000 C   0  0
   -5.0479   -3.0560    0.0000 C   0  0
    0.8575   -2.1789    0.0000 Cl  0  0
   -5.5429   -0.9246    0.0000 F   0  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  1
 10  9  1  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
  4  5  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
 14 25  1  0
 11 12  1  0
 22 26  1  0
M  END

><pIC50 value against TTDC00104>
5.91793306571489

><pIC50 value against TTDC00147>
6.75448733218585

$$$$

  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 TTDC00147>
5.22184874961636

$$$$

          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 TTDC00147>
8.09151498112135

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.2667   -5.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -7.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8542   -7.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.1625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -6.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.4625    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.1792   -5.2750    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.3000   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.3750   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.3000   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3875    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  6  1  0     0  0
  5 13  1  0     0  0
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 16 28  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 10  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 34  2  0     0  0
 27 33  1  0     0  0
 28 31  1  0     0  0
 29 18  1  0     0  0
 30 10  1  0     0  0
 31 23  2  0     0  0
 32 22  1  0     0  0
 33 29  2  0     0  0
 34 29  1  0     0  0
 35 25  2  0     0  0
 36 24  1  0     0  0
 37 35  1  0     0  0
 38 37  1  0     0  0
 32 28  2  0     0  0
 27 13  2  0     0  0
 36 37  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00147>
7.52287874528034

$$$$

          11280714542D 1   1.00000     0.00000     0

 33 35  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  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
    7.5167   -4.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -1.2750    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
    6.8000   -3.7417    0.0000 C   0  0  0  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
    5.3792   -2.9250    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
    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
    6.8000   -2.9167    0.0000 C   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
    8.2292   -3.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5167   -4.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3042   -3.3542    0.0000 F   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
    2.5250   -1.2750    0.0000 O   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
    4.6667   -1.6792    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
    3.9500   -1.2667    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
   -2.0583   -1.7042    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  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 10  1  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10 18  1  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15 26  2  0     0  0
 16  8  1  0     0  0
 17 13  2  0     0  0
 18 24  2  0     0  0
 19 23  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25 16  1  0     0  0
 26 31  1  0     0  0
 27 30  2  0     0  0
 28 25  1  0     0  0
 29  9  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32  5  1  0     0  0
 33  5  1  0     0  0
  5  4  1  0     0  0
 27 15  1  0     0  0
 10 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00147>
6.07572071393812

$$$$

          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 TTDC00147>
6.45593195564972

$$$$

          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 TTDC00147>
5.30102999566398

$$$$

          11280715312D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    2.4417    0.3333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -1.3417    0.0000 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 12  1  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  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 17  1  0     0  0
 21 16  2  0     0  0
 22 20  2  0     0  0
 23 15  1  0     0  0
 24 18  1  0     0  0
 25 22  1  0     0  0
 22 21  1  0     0  0
  4  6  1  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00147>
6.81815641205523

$$$$

  SciTegic01161211252D

 33 34  0  0  0  0            999 V2000
    3.2444  -23.6916    0.0000 C   0  0
    3.2432  -24.5190    0.0000 C   0  0
    3.9581  -24.9319    0.0000 C   0  0
    4.6745  -24.5185    0.0000 C   0  0
    4.6716  -23.6880    0.0000 C   0  0
    3.9563  -23.2789    0.0000 C   0  0
    3.9538  -22.4539    0.0000 S   0  0
    4.3746  -21.7427    0.0000 N   0  0
    5.1996  -21.7530    0.0000 C   0  0  1  0  0  0
    5.6031  -22.4726    0.0000 C   0  0
    5.1817  -23.1818    0.0000 O   0  0
    6.4280  -22.4829    0.0000 N   0  0
    6.8316  -23.2025    0.0000 O   0  0
    3.2333  -22.0375    0.0000 O   0  0
    3.3625  -23.0333    0.0000 O   0  0
    3.9579  -25.7569    0.0000 O   0  0
    5.6210  -21.0437    0.0000 C   0  0
    6.4459  -21.0541    0.0000 C   0  0
    6.8673  -20.3448    0.0000 N   0  0
    7.6923  -20.3552    0.0000 C   0  0
    8.1137  -19.6459    0.0000 O   0  0
    8.0958  -21.0747    0.0000 O   0  0
    8.9386  -19.6562    0.0000 C   0  0
    9.3600  -18.9470    0.0000 C   0  0
   10.1848  -18.9618    0.0000 C   0  0
   10.6062  -18.2534    0.0000 C   0  0
   10.2026  -17.5328    0.0000 C   0  0
    9.3734  -17.5251    0.0000 C   0  0
    8.9558  -18.2341    0.0000 C   0  0
    3.2433  -26.1692    0.0000 C   0  0
    3.2431  -26.9942    0.0000 C   0  0
    3.2375  -27.8167    0.0000 C   0  0
    3.2319  -28.6416    0.0000 C   0  0
  7  8  1  0
  9 17  1  6
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 10 11  2  0
 21 23  1  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
  7 14  2  0
 28 29  2  0
 29 24  1  0
  6  7  1  0
 16 30  1  0
  7 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  3  0
  3 16  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00147>
5.95860731484178

$$$$

          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 TTDC00147>
8.65757731917779

$$$$

          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 TTDC00147>
6.03621217265444

$$$$

          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 TTDC00147>
6.49485002168009

$$$$

          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 TTDC00147>
5.30980391997149

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    4.0917   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -1.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3792   -0.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6542   -1.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542   -4.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875    4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  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
  9 15  2  0     0  0
  3 10  1  6     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13 32  1  0     0  0
 14  6  1  0     0  0
 15 29  1  0     0  0
 16  7  1  0     0  0
 17 21  1  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 20 22  1  0     0  0
 21 23  2  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 14  1  0     0  0
  4 25  1  1     0  0
  5 26  1  6     0  0
 27 25  1  0     0  0
 28 30  2  0     0  0
 29 27  1  0     0  0
 30 15  1  0     0  0
 31  9  1  0     0  0
 32 38  1  0     0  0
 33 28  1  0     0  0
 34 16  1  0     0  0
 35 18  1  0     0  0
 36 26  1  0     0  0
 37 31  2  0     0  0
 38 36  1  0     0  0
 39 37  1  0     0  0
 20 17  2  0     0  0
 17 13  1  0     0  0
 18 33  2  0     0  0
 39 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.63827216398241

><pIC50 value against TTDC00147>
7.55284196865778

$$$$

          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 TTDC00147>
7.39794000867204

$$$$

          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 TTDC00147>
8.69897000433602

$$$$

          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 TTDC00147>
8.56863623584101

$$$$

          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 TTDC00147>
8.74472749489669

$$$$

          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 TTDC00147>
6.85387196432176

$$$$

          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
    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
    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
    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
    6.2667   -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 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 TTDC00147>
6.41793663708829

$$$$

          11280715322D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    2.4417    0.3333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.9292    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  3  1  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  4  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 15  1  0     0  0
 19 16  1  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 22  2  0     0  0
 24 23  1  0     0  0
  4  6  1  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.36653154442041

><pIC50 value against TTDC00147>
5.19935164463601

$$$$

          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 TTDC00147>
8.32790214206428

$$$$

          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 TTDC00147>
6.61978875828839

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    5.1125   -2.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -2.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9917   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.8000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2917   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -4.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  4  1  0     0  0
 16  3  1  0     0  0
 17 10  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21 17  1  0     0  0
 22 13  1  0     0  0
 23 22  1  0     0  0
 24 22  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDC00147>
7.42021640338319

$$$$

          11280714572D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    6.3125   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -2.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0000   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.8625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5625   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4667   -0.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9125   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2250   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -6.2000    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  3  1  0     0  0
  4  5  1  1     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  1  1  0     0  0
 11 21  1  0     0  0
 12  2  2  0     0  0
 13  8  2  0     0  0
 14  9  2  0     0  0
 15  7  2  0     0  0
  6 16  1  6     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 26  1  0     0  0
 10 22  1  1     0  0
 23 17  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 27  1  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  7 11  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.61978875828839

><pIC50 value against TTDC00147>
6.04575749056067

$$$$

          11280715312D 1   1.00000     0.00000     0

 19 20  0     1  0            999 V2000
    0.4917   -1.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1542   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -1.9250    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2958   -1.6667    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9083   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -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  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
  3 12  1  1     0  0
 13 11  1  0     0  0
  4 14  1  1     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 17  2  0     0  0
  3  7  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.08618614761628

><pIC50 value against TTDC00147>
6.65560772631489

$$$$

          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 TTDC00147>
9

$$$$

          11280714522D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    5.7917   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2667   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9375    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7875   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2167   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -4.5542    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 24  1  0     0  0
 26 29  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 30  1  0     0  0
 30 25  1  0     0  0
 31 21  2  0     0  0
 32 26  1  0     0  0
 33 31  1  0     0  0
  3 11  1  0     0  0
 33 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00147>
8.52287874528034

$$$$

          11280715112D 1   1.00000     0.00000     0

 53 56  0     0  0            999 V2000
   10.7667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -7.9792    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0917   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167   -7.2542    0.0000 N   0  3  0  0  0  0           0  0  0
    7.2667   -7.8917    0.0000 P   0  0  3  0  0  0           0  0  0
    9.4042   -8.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -4.9167    0.0000 N   0  3  0  0  0  0           0  0  0
   10.8417   -8.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8417   -7.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -8.3042    0.0000 C   0  0  3  0  0  0           0  0  0
   10.7875   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -7.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1292   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8500   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4000   -8.0167    0.0000 O   0  5  0  0  0  0           0  0  0
   10.8292   -4.5500    0.0000 O   0  5  0  0  0  0           0  0  0
   12.0917   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5000   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4167   -9.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -8.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1917   -9.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792   -8.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5167   -9.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6375   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2167   -7.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917  -11.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -10.8792    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  1  1  0     0  0
  5 15  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14 11  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  7  1  0     0  0
 20  4  2  0     0  0
 21  7  2  0     0  0
 22  5  2  0     0  0
 23  6  2  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 14  1  0     0  0
 27 13  2  0     0  0
 28 16  2  0     0  0
 29 13  1  0     0  0
 30  5  1  0     0  0
 31 16  1  0     0  0
 32  8  1  0     0  0
 33 25  1  0     0  0
 34 29  1  0     0  0
 35 24  1  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
 38 34  1  0     0  0
 39 35  1  0     0  0
 40 35  2  0     0  0
 41 37  1  0     0  0
 42 38  1  0     0  0
 43 38  2  0     0  0
 44 37  2  0     0  0
 45 44  1  0     0  0
 46 41  2  0     0  0
 47 42  2  0     0  0
 48 39  2  0     0  0
 49 40  1  0     0  0
 50 43  1  0     0  0
 51 45  2  0     0  0
 52 50  2  0     0  0
 53 49  2  0     0  0
 26 17  2  0     0  0
 51 46  1  0     0  0
 53 48  1  0     0  0
 52 47  1  0     0  0
M  CHG  4   4   1   7   1  18  -1  19  -1
M  END

><pIC50 value against TTDC00104>
6.58502665202918

><pIC50 value against TTDC00147>
8.04575749056067

$$$$

          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 TTDC00147>
7.58502665202918

$$$$

          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 TTDC00147>
8.24412514432751

$$$$

          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 TTDC00147>
6.86966623150499

$$$$

          11280715122D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    2.6375    0.3583    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2042    0.3458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750    1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2250    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0250    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -3.3542    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  2  1  0     0  0
  6  1  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  6  1  0     0  0
 12  6  2  0     0  0
 13 15  1  0     0  0
 14  5  1  0     0  0
 15 18  2  0     0  0
 16  2  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
 20 10  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 21  2  0     0  0
 25 21  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
 17 15  1  0     0  0
 27 31  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00147>
5.92081875395237

$$$$

          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 TTDC00147>
8.92081875395237

$$$$

          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
    3.2667   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    1.8292   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    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 TTDC00147>
6.95860731484177

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
    8.0238   -3.4086    0.0000 C   0  0
    7.3076   -3.8201    0.0000 C   0  0
    7.3058   -4.6415    0.0000 C   0  0
    8.0186   -5.0577    0.0000 N   0  0
    8.7348   -4.6462    0.0000 C   0  0
    8.7382   -3.8186    0.0000 C   0  0
    8.7382   -2.9960    0.0000 S   0  0
    9.1505   -2.2814    0.0000 O   0  0
    8.3255   -2.2816    0.0000 O   0  0
    9.4527   -3.4083    0.0000 C   0  0
    9.4516   -4.2357    0.0000 C   0  0
   10.1664   -4.6485    0.0000 C   0  0
   10.8828   -4.2352    0.0000 C   0  0
   10.8800   -3.4047    0.0000 C   0  0
   10.1646   -2.9955    0.0000 C   0  0
   11.5980   -4.6466    0.0000 O   0  0
    7.3092   -2.9963    0.0000 C   0  0
    7.3090   -2.1713    0.0000 O   0  0
    6.5949   -3.4090    0.0000 N   0  0
    5.8803   -2.9966    0.0000 O   0  0
   12.3118   -4.2329    0.0000 C   0  0
   13.0235   -4.6448    0.0000 C   0  0
   13.0159   -2.9947    0.0000 C   0  0
   12.3055   -3.4100    0.0000 C   0  0
   13.7331   -3.4040    0.0000 C   0  0
   13.7397   -4.2279    0.0000 C   0  0
   14.4448   -2.9869    0.0000 O   0  0
    8.0156   -5.8827    0.0000 C   0  0
   15.1620   -3.3947    0.0000 C   0  0
   15.8737   -2.9775    0.0000 F   0  0
   15.1674   -4.2196    0.0000 F   0  0
   15.8708   -3.8042    0.0000 F   0  0
    7.2986   -6.2888    0.0000 C   0  0
    6.5799   -6.6939    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
 10  7  1  0
 28 33  1  0
  7  1  1  0
 33 34  3  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00147>
5.58502665202918

$$$$

          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 TTDC00147>
8.58502665202918

$$$$

          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 TTDC00147>
8.95860731484177

$$$$

          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 TTDC00147>
5.65955588515988

$$$$

          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 TTDC00147>
5.69897000433602

$$$$

          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 TTDC00147>
6.72584215073632

$$$$

          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 TTDC00147>
5.00749066493222

$$$$

          11280715002D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    4.7792   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2542   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3417   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.3000   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0875   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8750   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    4.2542   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -7.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -7.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3000   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11 23  2  0     0  0
 12 17  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16  6  1  0     0  0
 17 10  2  0     0  0
 18  6  2  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 16  1  0     0  0
 22 25  2  0     0  0
 23 26  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 24  2  0     0  0
 27 20  1  0     0  0
 28  4  2  0     0  0
 29 28  1  0     0  0
 30 29  2  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 21  1  0     0  0
 17 30  1  0     0  0
 22 11  1  0     0  0
M  CHG  2   3   1  13  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00147>
8.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    3.9042   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5750   -7.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3792   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0042   -7.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5417   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2125   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -7.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0000   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -7.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2292   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -8.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8167   -6.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -8.1292    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 28  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 10  2  0     0  0
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 27 31  1  0     0  0
 28 32  2  0     0  0
 29 19  1  0     0  0
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 38 37  1  0     0  0
 39 38  2  0     0  0
 21 39  1  0     0  0
 27 14  2  0     0  0
 33 30  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00147>
7.76955107862173

$$$$

          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
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    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
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    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
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   -2.2958   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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  5  3  1  0     0  0
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  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 TTDC00147>
5.10182351650232

$$$$

  Mrv0541 04051115152D          

 30 32  0  0  0  0            999 V2000
    1.9412    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0880   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0227    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4299    0.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3409    2.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2314   -3.5391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -2.4121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -3.8411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 28  1  0  0  0  0
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 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00147>
5.09691001300806

$$$$

          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
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    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
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    4.3917   -6.1292    0.0000 O   0  0  0  0  0  0           0  0  0
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    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
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   10.1125   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
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    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
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  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
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 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 TTDC00147>
6.11350927482752

$$$$

  SciTegic11161115462D

 33 35  0  0  0  0            999 V2000
   -3.3887  -25.0753    0.0000 C   0  0
   -4.1049  -25.4867    0.0000 C   0  0
   -4.1067  -26.3081    0.0000 C   0  0
   -3.3939  -26.7243    0.0000 N   0  0
   -2.6777  -26.3129    0.0000 C   0  0
   -2.6743  -25.4853    0.0000 C   0  0
   -2.6743  -24.6626    0.0000 S   0  0
   -2.2620  -23.9481    0.0000 O   0  0
   -3.0870  -23.9483    0.0000 O   0  0
   -1.9598  -25.0750    0.0000 C   0  0
   -1.9609  -25.9023    0.0000 C   0  0
   -1.2461  -26.3152    0.0000 C   0  0
   -0.5297  -25.9019    0.0000 C   0  0
   -0.5325  -25.0713    0.0000 C   0  0
   -1.2479  -24.6622    0.0000 C   0  0
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   -4.1033  -24.6630    0.0000 C   0  0
   -4.1035  -23.8380    0.0000 O   0  0
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    1.6034  -24.6614    0.0000 C   0  0
    0.8930  -25.0767    0.0000 C   0  0
   -3.3969  -27.5493    0.0000 C   0  0
   -2.6841  -27.9603    0.0000 C   0  0
    3.0368  -24.6580    0.0000 C   0  0
    3.7525  -25.0685    0.0000 C   0  0
    3.0344  -23.8330    0.0000 C   0  0
   -2.6836  -28.7853    0.0000 O   0  0
   -1.9689  -29.1973    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
 11 12  1  0
 22 23  1  0
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 23 24  2  0
 12 13  2  0
 24 25  1  0
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 25 26  2  0
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 13 14  1  0
  4 27  1  0
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 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
 28 32  1  0
 10  7  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00147>
5

$$$$

          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
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    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
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    6.7042   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.4792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
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   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 TTDC00147>
6.10237290870956

$$$$

          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 TTDC00147>
6.11463877996849

$$$$

          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 TTDC00147>
7.69897000433602

$$$$

  SciTegic01161211252D

 38 41  0  0  0  0            999 V2000
   11.8173    1.3461    0.0000 C   0  0
   12.1354    2.1096    0.0000 C   0  0
   11.6287    2.7677    0.0000 C   0  0
   10.8119    2.6582    0.0000 C   0  0
   10.9986    1.2400    0.0000 C   0  0
   10.4954    1.8928    0.0000 C   0  0
    9.7189    1.6159    0.0000 C   0  0
    9.7423    0.7919    0.0000 N   0  0
   10.5332    0.5596    0.0000 C   0  0
    6.1194   -2.5541    0.0000 C   0  0
    6.1182   -3.3815    0.0000 C   0  0
    6.8331   -3.7944    0.0000 C   0  0
    7.5495   -3.3810    0.0000 C   0  0
    7.5466   -2.5505    0.0000 C   0  0
    6.8313   -2.1414    0.0000 C   0  0
    6.8288   -1.3164    0.0000 S   0  0
    7.2496   -0.6052    0.0000 N   0  0
    8.0746   -0.6155    0.0000 C   0  0  1  0  0  0
    8.4781   -1.3351    0.0000 C   0  0
    8.0567   -2.0443    0.0000 O   0  0
    9.3030   -1.3454    0.0000 N   0  0
    9.7066   -2.0650    0.0000 O   0  0
    6.1083   -0.9000    0.0000 O   0  0
    6.2375   -1.8958    0.0000 O   0  0
    6.8329   -4.6194    0.0000 C   0  0
    6.1185   -5.0289    0.0000 C   0  0
    6.1180   -5.8531    0.0000 C   0  0
    6.8329   -6.2666    0.0000 C   0  0
    7.5498   -5.8499    0.0000 C   0  0
    7.5469   -5.0270    0.0000 C   0  0
    8.4960    0.0938    0.0000 C   0  0
    9.3209    0.0834    0.0000 C   0  0
   10.8104   -0.2174    0.0000 O   0  0
    9.0380    2.0817    0.0000 O   0  0
    8.2596   -4.6115    0.0000 C   0  0
    8.9758   -5.0210    0.0000 F   0  0
    8.2562   -3.7865    0.0000 F   0  0
    8.9708   -4.1917    0.0000 F   0  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
 10 11  2  0
 16 23  2  0
  1  2  2  0
 16 24  2  0
 11 12  1  0
 12 25  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 14 15  2  0
 18 31  1  6
 15 10  1  0
 31 32  1  0
 32  8  1  0
  3  4  2  0
  9 33  2  0
 15 16  1  0
  7 34  2  0
 30 35  1  0
  6  7  1  0
 35 36  1  0
 16 17  1  0
 35 37  1  0
  7  8  1  0
 35 38  1  0
M  END

><pIC50 value against TTDC00104>
6.4089353929735

><pIC50 value against TTDC00147>
5.30102999566398

$$$$

          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 TTDC00147>
8.0268721464003

$$$$

          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 TTDC00147>
6.45593195564972

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.2542   -4.3167    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7000   -8.8250    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -6.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1375   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -8.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -4.6250    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -9.1250    0.0000 O   0  5  0  0  0  0           0  0  0
    5.7000   -6.4250    0.0000 S   0  0  0  0  0  0           0  0  0
    7.2542   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -9.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -6.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -5.2250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 15  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6 18  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 21  1  0     0  0
 16 22  2  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19  7  2  0     0  0
 20 10  1  0     0  0
 21 25  2  0     0  0
 22 20  1  0     0  0
 23 20  2  0     0  0
 24 17  2  0     0  0
 25 19  1  0     0  0
 26 14  1  0     0  0
 24 21  1  0     0  0
 16  6  1  0     0  0
M  CHG  4   1   1   2   1   8  -1   9  -1
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00147>
7.88605664769316

$$$$

          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
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    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 TTDC00147>
7.09691001300806

$$$$

          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
    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
    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
    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 TTDC00147>
7.52287874528034

$$$$

  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
   -2.6586   -2.3400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -2.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6956   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.1725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5345    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    1.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1052   -0.0955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  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
 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
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 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 TTDC00147>
5.88605664769316

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.2667   -5.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -7.9250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.3375   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.3000   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.2667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3000   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 27  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 28  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 10  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 34  2  0     0  0
 27 35  1  0     0  0
 28 33  1  0     0  0
 29 18  1  0     0  0
 30 36  1  0     0  0
 31 10  1  0     0  0
 32 22  1  0     0  0
 33 23  2  0     0  0
 34 29  1  0     0  0
 35 29  2  0     0  0
 36 25  2  0     0  0
 37 24  1  0     0  0
 38 30  1  0     0  0
 32 28  2  0     0  0
 13 26  1  0     0  0
 37 30  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00147>
7.48148606012211

$$$$

          11280714592D 1   1.00000     0.00000     0

 20 21  0     1  0            999 V2000
    4.8917   -2.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1875   -2.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6667   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.3042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0917   -3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  4  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  2  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17  9  2  0     0  0
  4 18  1  1     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 16 10  1  0     0  0
 11 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00147>
6.0087739243075

$$$$

          11280715122D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.9792    0.8833    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5417    0.8708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2542    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8167    2.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    0.8583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542    0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    1.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292    0.0708    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  5  1  0     0  0
 12  5  2  0     0  0
 13 14  1  0     0  0
 14 16  2  0     0  0
 15  2  1  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19  9  1  0     0  0
 20 18  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 22  2  0     0  0
 17 14  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00147>
6.76955107862173

$$$$

  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 TTDC00147>
5.08092190762393

$$$$

  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 TTDC00147>
5.30980391997149

$$$$

          11280714592D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    5.7042   -7.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -7.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2167   -7.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2667   -5.2167    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -6.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.5167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.2375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -7.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -7.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1292   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 19  2  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  4  2  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 21  2  0     0  0
 19 22  1  0     0  0
 20 11  1  0     0  0
 21 20  1  0     0  0
 22 20  2  0     0  0
 23 17  1  0     0  0
  9 18  1  0     0  0
M  CHG  2   4   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00147>
7.67778070526608

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    7.6417   -8.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0500   -5.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6417   -7.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -5.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6125   -3.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.1250   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -6.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.5250   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292  -10.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 15  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 23  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  7  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 25  2  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  4  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  1  0     0  0
 22 12  2  0     0  0
 23 31  2  0     0  0
 24 30  1  0     0  0
 25 33  1  0     0  0
 26 32  2  0     0  0
 27 16  1  0     0  0
 28 18  1  0     0  0
 29 12  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 28  2  0     0  0
 34  8  2  0     0  0
 35 21  1  0     0  0
 36 21  2  0     0  0
 37 34  1  0     0  0
 38 37  2  0     0  0
 36 38  1  0     0  0
  9 24  2  0     0  0
 15 26  1  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00147>
7.44369749923271

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   14.5620   -6.7642    0.0000 C   0  0  2  0  0  0           0  0  0
   15.3072   -7.1093    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8660   -6.4965    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4552   -5.7876    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6431   -5.9600    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8468   -6.3520    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1317   -6.7623    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1317   -7.5873    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8430   -7.9971    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5412   -7.5931    0.0000 C   0  0  1  0  0  0           0  0  0
   15.2587   -8.0090    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6778   -6.5945    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0659   -5.3787    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2587   -8.8494    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9556   -7.6081    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5379   -9.2631    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8179   -8.8475    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1024   -9.2622    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1024  -10.0891    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8234  -10.5052    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5524  -10.0821    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4041  -10.4932    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7076  -10.0885    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9872  -10.5060    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5658  -11.3530    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2775  -11.7630    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9872  -11.3517    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5658  -10.5099    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2817  -10.0994    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2817   -9.2830    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5704   -8.8731    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8603   -9.2848    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8603  -10.1106    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2775  -12.5845    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  1  1  0     0  0
 10 11  1  6     0  0
  3 12  2  0     0  0
  5 13  2  0     0  0
 11 14  1  0     0  0
 11 15  2  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 21  2  0     0  0
 21 16  1  0     0  0
 19 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 29  2  0     0  0
 28 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 24  1  0     0  0
 28 29  1  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
 26 34  1  0     0  0
 14 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.51286162452281

><pIC50 value against TTDC00147>
6.00524305541237

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    7.8292   -7.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2042   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2625   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7542   -5.1375    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8125   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -7.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0250   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -7.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -7.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -5.4375    0.0000 O   0  5  0  0  0  0           0  0  0
    3.7000   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -7.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8375   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -7.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8  4  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  2  2  0     0  0
 14  8  1  0     0  0
 15 21  2  0     0  0
 16 26  2  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  4  1  0     0  0
 20  5  2  0     0  0
 21 17  1  0     0  0
 22  6  2  0     0  0
 23  9  1  0     0  0
 24 14  2  0     0  0
 25 29  2  0     0  0
 26 30  1  0     0  0
 27 19  1  0     0  0
 28 14  1  0     0  0
 29 27  1  0     0  0
 30 27  2  0     0  0
 31 33  1  0     0  0
 32  9  2  0     0  0
 33 34  2  0     0  0
 34 21  1  0     0  0
 35 23  1  0     0  0
 36 23  2  0     0  0
 37 32  1  0     0  0
 38 37  2  0     0  0
 36 38  1  0     0  0
  7 31  2  0     0  0
 25 16  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00147>
7.4089353929735

$$$$

          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 TTDC00147>
7.05060999335509

$$$$

          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 TTDC00147>
5.53760200210104

$$$$

          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 TTDC00147>


$$$$

          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 TTDC00147>
7.3767507096021

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    6.1042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1750   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.6125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -4.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1125   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -4.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2125   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -2.6000    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  0     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  6     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 11  1  0     0  0
 23 18  1  0     0  0
 24 21  1  0     0  0
 25 21  1  0     0  0
 26 20  2  0     0  0
 27 26  1  0     0  0
 11  3  1  0     0  0
 27 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00147>
8.22184874961636

$$$$

  CDK    9/16/09,9:54

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.2603   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603   -2.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -2.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4037   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8327   -3.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182   -2.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -2.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2616   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9761   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6896   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4035   -2.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4040   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6845   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9734   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1179   -1.6569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8292   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5341   -2.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7010   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6833   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643   -2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667    1.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458   -3.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -2.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  4  9  1  0  0  0  0 
 15 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  9 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 22 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 22  1  0  0  0  0 
 14 15  2  0  0  0  0 
 27 30  1  0  0  0  0 
  6  8  2  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.59687947882418

><pIC50 value against TTDC00147>
6.27408836770495

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
   17.5155  -26.0461    0.0000 C   0  0
   16.7993  -26.4576    0.0000 C   0  0
   16.7975  -27.2790    0.0000 C   0  0
   17.5102  -27.6952    0.0000 N   0  0
   18.2264  -27.2837    0.0000 C   0  0
   18.2299  -26.4561    0.0000 C   0  0
   18.2298  -25.6335    0.0000 S   0  0
   18.6422  -24.9189    0.0000 O   0  0
   17.8172  -24.9191    0.0000 O   0  0
   18.9444  -26.0458    0.0000 C   0  0
   18.9432  -26.8732    0.0000 C   0  0
   19.6581  -27.2860    0.0000 C   0  0
   20.3745  -26.8727    0.0000 C   0  0
   20.3716  -26.0422    0.0000 C   0  0
   19.6563  -25.6330    0.0000 C   0  0
   21.0896  -27.2841    0.0000 O   0  0
   16.8009  -25.6338    0.0000 C   0  0
   16.8007  -24.8088    0.0000 O   0  0
   16.0865  -26.0465    0.0000 N   0  0
   15.3719  -25.6341    0.0000 O   0  0
   21.8034  -26.8704    0.0000 C   0  0
   22.5152  -27.2823    0.0000 C   0  0
   23.2285  -26.8693    0.0000 C   0  0
   23.2277  -26.0434    0.0000 C   0  0
   22.5075  -25.6322    0.0000 C   0  0
   21.7972  -26.0475    0.0000 C   0  0
   17.5073  -28.5202    0.0000 C   0  0
   18.2201  -28.9311    0.0000 C   0  0
   23.9410  -25.6289    0.0000 O   0  0
   24.6566  -26.0393    0.0000 C   0  0
   18.2206  -29.7561    0.0000 O   0  0
   18.9353  -30.1682    0.0000 C   0  0
   24.6590  -26.8643    0.0000 C   0  0
   25.3699  -25.6247    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
 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  1  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 30 33  1  0
  7  1  1  0
 30 34  1  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00147>
5.69897000433602

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
   -2.2083  -11.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3917  -10.1667    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4083  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250  -10.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5917  -10.0250    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7958  -11.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1042  -10.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -9.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4208  -10.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7958  -11.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2000   -9.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8000   -9.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8333   -9.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -9.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0500   -8.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500  -11.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042  -11.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167  -10.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292  -10.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7500  -10.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2125   -9.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2000  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292  -11.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -9.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167  -11.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292  -10.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125  -10.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917  -10.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625  -11.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417  -11.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5875  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833  -12.4125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6 15  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15 23  1  0     0  0
 16 14  2  0     0  0
 17 24  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 31  2  0     0  0
 24 28  1  0     0  0
 25 17  1  0     0  0
 26  9  1  0     0  0
 27 18  1  0     0  0
 28 19  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
 31 32  1  0     0  0
 32 25  2  0     0  0
 33  7  1  0     0  0
 34  7  1  0     0  0
 27 24  2  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.0087739243075

><pIC50 value against TTDC00147>
5.18045606445813

$$$$

          11280715202D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    8.4375   -2.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8417   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6125   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -2.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6667   -3.7875    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2625   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4292   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -1.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6167   -1.5417    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  5  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  7  1  0     0  0
 10 16  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  8  2  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
  9 27  1  6     0  0
 20 19  2  0     0  0
  3 10  2  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.25963731050576

><pIC50 value against TTDC00147>
5.98296666070122

$$$$

          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 TTDC00147>
7.74472749489669

$$$$

  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 TTDC00147>
5.2518119729938

$$$$

          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 TTDC00147>
5.45717457304082

$$$$

  CDK    9/16/09,9:54

 40 42  0  0  0  0  0  0  0  0999 V2000
   11.6740    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3885    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451    1.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5305    1.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    2.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3885    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029    2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029    3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8175    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029    0.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8175    1.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5320    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2464    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5320    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2464   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5566   -0.4630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1441   -1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3415   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7915   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0428   -2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8494   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3958   -1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9609    1.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2464    2.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9609    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6754    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160    1.0496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0989    0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246    0.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    1.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749    0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -0.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  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 
 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 
  4  5  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 35 38  1  0  0  0  0 
M  CHG  1  38   1
M  CHG  1  40  -1
M  END

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDC00147>
6.30980391997149

$$$$

          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 TTDC00147>
6.67366413907125

$$$$

          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 TTDC00147>
6.80687540164554

$$$$

          11280715132D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    6.1917   -6.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7542   -6.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -9.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -7.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3875   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -7.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -6.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5792   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5750   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -6.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7625   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7500   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -7.3750    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 21  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 15  1  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 19 16  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00147>
6.15490195998574

$$$$

          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 TTDC00147>
5.35654732351381

$$$$

  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
    3.3124    2.1364    0.0000 N   0  0
    4.1371    2.1594    0.0000 C   0  0
    4.5693    1.4567    0.0000 C   0  0
    4.1769    0.7310    0.0000 O   0  0
    5.3940    1.4797    0.0000 N   0  0
    5.8263    0.7770    0.0000 O   0  0
    2.8801    2.8391    0.0000 C   0  0
    3.2725    3.5648    0.0000 C   0  0
    2.8403    4.2742    0.0000 C   0  0
    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 TTDC00147>
5.38721614328026

$$$$

  CDK    9/16/09,9:58

 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.3542   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -1.0450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -0.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    1.4382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571    2.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    0.1964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -0.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    0.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    1.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    1.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 17  2  0  0  0  0 
  1  6  1  0  0  0  0 
 17 18  1  0  0  0  0 
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 18 19  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 14  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 29  1  0  0  0  0 
  1  7  1  0  0  0  0 
 26 30  1  0  0  0  0 
 13 15  2  0  0  0  0 
 27 31  1  0  0  0  0 
  1  2  1  0  0  0  0 
 30 32  1  0  0  0  0 
 13 16  2  0  0  0  0 
 31 33  1  0  0  0  0 
  1  8  1  0  0  0  0 
 29 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00147>
7.58502665202918

$$$$

          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
    5.7167   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7125   -5.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    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
    8.9542   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   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 TTDC00147>
5.84771165561694

$$$$

  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 TTDC00147>
5.53760200210104

$$$$

          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 TTDC00147>
5.16749108729376

$$$$

  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 TTDC00147>
9.69897000433602

$$$$

          11280714592D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    6.2167   -6.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -6.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7417   -7.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7417   -8.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -6.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7917   -7.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7917   -4.7625    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000   -7.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6417   -7.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3167   -8.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6125   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -8.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -8.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7292   -8.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12 28  1  0     0  0
 13  1  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 17  7  2  0     0  0
 18  3  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21  4  1  0     0  0
 22  9  2  0     0  0
 23  9  1  0     0  0
 24  6  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27 30  1  0     0  0
 28 31  2  0     0  0
 29 16  1  0     0  0
 30 29  2  0     0  0
 31 29  1  0     0  0
 32 23  1  0     0  0
 27 12  2  0     0  0
M  CHG  2   7   1  15  -1
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00147>
7.92081875395237

$$$$

          11280715162D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
    3.2292    0.8333    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5167    0.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8125    0.8333    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0917    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    0.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -3.2875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3792    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  1     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9 15  2  0     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14 20  2  0     0  0
 15 21  1  0     0  0
 16 10  2  0     0  0
 17  7  1  0     0  0
 18 26  1  0     0  0
 19 22  2  0     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 13  2  0     0  0
 24 19  1  0     0  0
 25 12  1  0     0  0
 26 11  1  0     0  0
  3 18  1  0     0  0
 14  9  1  0     0  0
 19 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.48148606012211

><pIC50 value against TTDC00147>
6.49757288001557

$$$$

          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 TTDC00147>
8.72124639904717

$$$$

  CDK    9/16/09,9:57

 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.6473  -19.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230  -20.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230  -19.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352  -19.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347  -21.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347  -22.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230  -22.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230  -23.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347  -23.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347  -24.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506  -23.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506  -22.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664  -22.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664  -21.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506  -20.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823  -22.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990  -22.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831  -23.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071  -22.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046  -22.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071  -21.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046  -23.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664  -23.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664  -24.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823  -24.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937  -24.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088  -24.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095  -25.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902  -26.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795  -25.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590  -19.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0 
  1  4  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 11 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  1 31  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.09151498112135

><pIC50 value against TTDC00147>
5.60205999132796

$$$$

  CDK    9/16/09,10:9

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2925   -8.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -8.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -8.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -9.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966  -10.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -9.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -8.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -7.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -8.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -8.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954  -11.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804  -11.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093  -11.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -8.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -7.3382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -6.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -7.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -7.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -6.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -5.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -4.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -6.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -4.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0 
  7  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2  8  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 18  2  0  0  0  0 
  2  9  1  0  0  0  0 
 16 19  2  0  0  0  0 
  1  2  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  3  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 16  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  3  0  0  0  0 
  6  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.4672456210075

><pIC50 value against TTDC00147>
5.33068311943389

$$$$

          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 TTDC00147>
8.33724216831843

$$$$

          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 TTDC00147>
6.15490195998574

$$$$

  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 TTDC00147>
5.94309514866353

$$$$

          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
  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  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 TTDC00147>
6.52287874528034

$$$$

          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 TTDC00147>
7.11350927482752

$$$$

  SciTegic08041117222D

 35 38  0  0  0  0            999 V2000
    0.4459   -9.1000    0.0000 C   0  0
    0.4459   -9.9250    0.0000 C   0  0
    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
    1.8667   -8.2667    0.0000 S   0  0
    2.5844   -8.6736    0.0000 C   0  0
    2.2750   -7.5500    0.0000 O   0  0
    1.2792   -7.6792    0.0000 O   0  0
    2.5870   -9.4969    0.0000 C   0  0
    3.3039   -9.9037    0.0000 C   0  0
    4.0161   -9.4856    0.0000 C   0  0
    4.0069   -8.6564    0.0000 C   0  0
    3.2895   -8.2533    0.0000 C   0  0
    4.7343   -9.8915    0.0000 O   0  0
    5.4450   -9.4725    0.0000 C   0  0
    6.1632   -9.8785    0.0000 C   0  0
    6.8734   -9.4601    0.0000 C   0  0
    7.5933   -9.8631    0.0000 N   0  0
    7.6927  -10.6817    0.0000 N   0  0
    8.5017  -10.8432    0.0000 C   0  0
    8.9054  -10.1236    0.0000 N   0  0
    8.3458   -9.5175    0.0000 N   0  0
    8.7870  -11.6174    0.0000 C   0  0
    8.2575  -12.2507    0.0000 C   0  0
    8.5424  -13.0242    0.0000 C   0  0
    9.3562  -13.1646    0.0000 C   0  0
    9.8845  -12.5254    0.0000 C   0  0
    9.5968  -11.7545    0.0000 N   0  0
    9.6427  -13.9382    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
 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
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00147>
5.43179827593301

$$$$

          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 TTDC00147>
7.58502665202918

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  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 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00147>
7.60205999132796

$$$$

  SciTegic01161211252D

 24 24  0  0  0  0            999 V2000
   13.3902   -7.7791    0.0000 C   0  0
   13.3891   -8.6065    0.0000 C   0  0
   14.1039   -9.0194    0.0000 C   0  0
   14.8203   -8.6060    0.0000 C   0  0
   14.8175   -7.7755    0.0000 C   0  0
   14.1021   -7.3664    0.0000 C   0  0
   14.0996   -6.5414    0.0000 S   0  0
   14.5205   -5.8302    0.0000 N   0  0
   15.3454   -5.8405    0.0000 C   0  0  1  0  0  0
   15.7489   -6.5601    0.0000 C   0  0
   15.3275   -7.2693    0.0000 O   0  0
   16.5739   -6.5704    0.0000 N   0  0
   16.9774   -7.2900    0.0000 O   0  0
   14.1170   -5.1106    0.0000 O   0  0
   13.3792   -6.1250    0.0000 O   0  0
   13.5083   -7.1208    0.0000 O   0  0
   13.2920   -5.1003    0.0000 C   0  0
   12.8885   -4.3807    0.0000 C   0  0
   12.8706   -5.8095    0.0000 C   0  0
   15.7668   -5.1312    0.0000 C   0  0
   16.5918   -5.1416    0.0000 C   0  0
   15.3633   -4.4117    0.0000 C   0  0
   14.1037   -9.8444    0.0000 O   0  0
   13.3891  -10.2567    0.0000 C   0  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  7 16  2  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  9 20  1  6
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
 10 11  2  0
  3 23  1  0
  5  6  2  0
 23 24  1  0
M  END

><pIC50 value against TTDC00104>
6.72124639904717

><pIC50 value against TTDC00147>
5.95860731484178

$$$$

          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 TTDC00147>
7.69897000433602

$$$$

          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 TTDC00147>
8.67778070526608

$$$$

          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 TTDC00147>
5.02227639471115

$$$$

          11280714592D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    7.8292   -7.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2167   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7000   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2750   -7.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -5.1375    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8125   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792   -5.4375    0.0000 O   0  5  0  0  0  0           0  0  0
    3.7000   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -8.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -7.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8375   -7.0667    0.0000 C   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
    5.2500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -6.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6  4  1  0     0  0
  7 15  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  2  2  0     0  0
 14  2  2  0     0  0
 15 21  2  0     0  0
 16 27  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 17  1  0     0  0
 22  6  2  0     0  0
 23 10  2  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 29  1  0     0  0
 27 30  2  0     0  0
 28 19  1  0     0  0
 29 28  2  0     0  0
 30 28  1  0     0  0
 31 25  1  0     0  0
 32 34  1  0     0  0
 33  9  2  0     0  0
 34 35  2  0     0  0
 35 21  1  0     0  0
 36 24  1  0     0  0
 37 24  2  0     0  0
 38 33  1  0     0  0
 39 38  2  0     0  0
 39 37  1  0     0  0
  7 32  2  0     0  0
 26 16  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00147>
7.63827216398241

$$$$

          11280715152D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    4.0042   -3.0375    0.0000 P   0  0  3  0  0  0           0  0  0
    4.5917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -2.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8417   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.9042    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  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
 11 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00147>
6.30102999566398

$$$$

          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 TTDC00147>
5.06248210798265

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    5.1167   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2375   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1500   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9292   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -0.6292    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  2  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15 10  2  0     0  0
 16  5  1  0     0  0
 17  4  1  0     0  0
 18 10  1  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
 26 22  2  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
  8  9  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00147>
8.30102999566398

$$$$

  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
    7.1242   -5.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 TTDC00147>
6.95860731484177

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 27  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    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
    2.7375    1.2333    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
    3.0250   -4.5042    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 23  1  0     0  0
 22 19  1  0     0  0
 23 22  1  0     0  0
 24 20  1  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 25  1  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5

><pIC50 value against TTDC00147>
5.15490195998574

$$$$

          11280715112D 1   1.00000     0.00000     0

 52 57  0     0  0            999 V2000
    8.1875   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6167   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    1.7542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5917   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9000   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0417   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1875   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8250   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6167   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13  3  2  0     0  0
 14 16  1  0     0  0
 15  1  1  0     0  0
 16  7  2  0     0  0
 17 11  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 19  2  0     0  0
 22  2  2  0     0  0
 23  5  2  0     0  0
 24 10  1  0     0  0
 25  8  2  0     0  0
 26 15  2  0     0  0
 27  4  1  0     0  0
 28  2  1  0     0  0
 29 15  1  0     0  0
 30 11  1  0     0  0
 31 24  1  0     0  0
 32 38  1  0     0  0
 33 30  1  0     0  0
 34 19  1  0     0  0
 35 18  1  0     0  0
 36 20  1  0     0  0
 37 21  1  0     0  0
 38 33  1  0     0  0
 39 31  2  0     0  0
 40 31  1  0     0  0
 41 32  1  0     0  0
 42 32  2  0     0  0
 43 34  2  0     0  0
 44 35  2  0     0  0
 45 36  2  0     0  0
 46 43  1  0     0  0
 47 40  2  0     0  0
 48 41  2  0     0  0
 49 42  1  0     0  0
 50 39  1  0     0  0
 51 49  2  0     0  0
 52 47  1  0     0  0
 21 14  1  0     0  0
 46 37  2  0     0  0
 48 51  1  0     0  0
 52 50  2  0     0  0
 20 18  2  0     0  0
 44 45  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00147>
7.27572413039921

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.5667   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.6542   -7.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0792   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1750   -7.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6417   -6.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1750   -6.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6125   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.4292    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  8  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 22  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20  4  1  0     0  0
 21 24  1  0     0  0
 22 25  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 23  1  0     0  0
 26 17  1  0     0  0
 27  5  2  0     0  0
 28 29  2  0     0  0
 29 27  1  0     0  0
  8 28  1  0     0  0
 21 12  2  0     0  0
M  CHG  2   3   1  13  -1
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00147>
8.30102999566398

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    5.7042   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.8042    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -6.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -7.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.1125    0.0000 O   0  5  0  0  0  0           0  0  0
    6.7417   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  8  1  0     0  0
  7 16  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 21  1  0     0  0
 17 20  2  0     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22 15  1  0     0  0
 23  5  2  0     0  0
 24 23  1  0     0  0
 25 10  2  0     0  0
 26 24  2  0     0  0
 27 18  2  0     0  0
 28 25  1  0     0  0
 29 28  2  0     0  0
 18 26  1  0     0  0
 17  7  1  0     0  0
 27 29  1  0     0  0
M  CHG  2   2   1   9  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00147>
7.74472749489669

$$$$

          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
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    0.0500   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
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    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
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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
    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 TTDC00147>
6.50445566245355

$$$$

  SciTegic11161115462D

 33 36  0  0  0  0            999 V2000
   -3.1804    2.2039    0.0000 C   0  0
   -3.8966    1.7924    0.0000 C   0  0
   -3.8983    0.9710    0.0000 C   0  0
   -3.1856    0.5548    0.0000 N   0  0
   -2.4694    0.9663    0.0000 C   0  0
   -2.4660    1.7939    0.0000 C   0  0
   -2.4660    2.6165    0.0000 S   0  0
   -2.0537    3.3311    0.0000 O   0  0
   -2.8787    3.3309    0.0000 O   0  0
   -1.7514    2.2042    0.0000 C   0  0
   -1.7526    1.3768    0.0000 C   0  0
   -1.0378    0.9640    0.0000 C   0  0
   -0.3213    1.3773    0.0000 C   0  0
   -0.3242    2.2078    0.0000 C   0  0
   -1.0396    2.6170    0.0000 C   0  0
    0.3938    0.9659    0.0000 O   0  0
   -3.8949    2.6162    0.0000 C   0  0
   -3.8951    3.4412    0.0000 O   0  0
   -4.6093    2.2035    0.0000 N   0  0
   -5.3239    2.6159    0.0000 O   0  0
    1.1076    1.3796    0.0000 C   0  0
    1.8194    0.9677    0.0000 C   0  0
    2.5327    1.3807    0.0000 C   0  0
    2.5319    2.2066    0.0000 C   0  0
    1.8117    2.6178    0.0000 C   0  0
    1.1013    2.2025    0.0000 C   0  0
   -3.1885   -0.2702    0.0000 C   0  0
    3.2451    2.6211    0.0000 O   0  0
    3.9608    2.2107    0.0000 C   0  0
    3.9632    1.3857    0.0000 C   0  0
    4.6741    2.6253    0.0000 C   0  0
   -3.6008   -0.9861    0.0000 C   0  0
   -2.7758   -0.9890    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
 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
 24 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 32 27  1  0
 33 32  1  0
 27 33  1  0
 13 16  1  0
 10  7  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00147>
6.11350927482752

$$$$

  SciTegic01161211252D

 27 28  0  0  0  0            999 V2000
    0.4194  -13.4500    0.0000 C   0  0
    0.4182  -14.2773    0.0000 C   0  0
    1.1331  -14.6902    0.0000 C   0  0
    1.8495  -14.2769    0.0000 C   0  0
    1.8466  -13.4463    0.0000 C   0  0
    1.1313  -13.0372    0.0000 C   0  0
    1.1288  -12.2122    0.0000 S   0  0
    1.5496  -11.5010    0.0000 N   0  0
    2.3746  -11.5113    0.0000 C   0  0  1  0  0  0
    2.7781  -12.2309    0.0000 C   0  0
    2.3567  -12.9402    0.0000 O   0  0
    3.6030  -12.2412    0.0000 N   0  0
    4.0066  -12.9608    0.0000 O   0  0
    0.4083  -11.7958    0.0000 O   0  0
    0.5375  -12.7917    0.0000 O   0  0
    1.1329  -15.5152    0.0000 C   0  0
    0.4185  -15.9247    0.0000 C   0  0
    0.4180  -16.7490    0.0000 C   0  0
    1.1329  -17.1625    0.0000 C   0  0
    1.8498  -16.7457    0.0000 C   0  0
    1.8469  -15.9228    0.0000 C   0  0
    2.7960  -10.8021    0.0000 C   0  0
    3.6209  -10.8124    0.0000 C   0  0
    4.0423  -10.1032    0.0000 N   0  0
    4.8673  -10.1135    0.0000 C   0  0
    5.2887   -9.4042    0.0000 O   0  0
    5.2708  -10.8331    0.0000 C   0  0
  1  2  2  0
  7 14  2  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  3 16  1  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
  2  3  1  0
  9 22  1  6
 10 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 25 27  1  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00147>
6.70774392864352

$$$$

  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
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    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 TTDC00147>
5.39794000867204

$$$$

          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 TTDC00147>
5.20760831050175

$$$$

          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 TTDC00147>
8.22184874961636

$$$$

  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
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    5.2282   -2.0941    0.0000 O   0  0
    5.9358   -0.8527    0.0000 N   0  0
    6.6525   -1.2612    0.0000 C   0  0  2  0  0  0
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 41 42  1  0
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  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 TTDC00147>
5.30102999566398

$$$$

          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
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 10  9  1  0     0  0
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 13  5  1  0     0  0
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 20  8  1  0     0  0
 21  4  1  0     0  0
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 23 12  1  0     0  0
 24 26  2  0     0  0
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 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 TTDC00147>
5.17211401721014

$$$$

  SciTegic11161111432D

 36 39  0  0  0  0            999 V2000
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   -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
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 13 14  2  0
 14 15  1  0
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 10 15  2  0
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  2  1  2  0
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  3  2  2  0
 34 36  1  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00147>
5.63827216398241

$$$$

          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
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    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
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   -1.0583   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.5708   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
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    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
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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  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 TTDC00147>
6.39794000867204

$$$$

          11280715112D 1   1.00000     0.00000     0

 53 58  0     0  0            999 V2000
    8.1875   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6167   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.4750   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1917   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.4667   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042    0.6333    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 11  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10 16  2  0     0  0
 11  1  1  0     0  0
 12 14  1  0     0  0
 13  1  1  0     0  0
 14  5  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17  5  1  0     0  0
 18 10  1  0     0  0
 19 17  2  0     0  0
 20  2  2  0     0  0
 21  4  2  0     0  0
 22  6  1  0     0  0
 23  9  2  0     0  0
 24 13  2  0     0  0
 25 16  1  0     0  0
 26  3  1  0     0  0
 27  2  1  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
 30 13  1  0     0  0
 31  8  1  0     0  0
 32 22  1  0     0  0
 33 38  1  0     0  0
 34 31  1  0     0  0
 35 17  1  0     0  0
 36 18  1  0     0  0
 37 19  1  0     0  0
 38 34  1  0     0  0
 39 28  1  0     0  0
 40 32  1  0     0  0
 41 32  2  0     0  0
 42 33  2  0     0  0
 43 33  1  0     0  0
 44 35  2  0     0  0
 45 36  2  0     0  0
 46 44  1  0     0  0
 47 39  2  0     0  0
 48 43  2  0     0  0
 49 42  1  0     0  0
 50 41  1  0     0  0
 51 40  2  0     0  0
 52 50  2  0     0  0
 53 48  1  0     0  0
 19 12  1  0     0  0
 46 37  2  0     0  0
 53 49  2  0     0  0
 52 51  1  0     0  0
 28 18  2  0     0  0
 47 45  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00147>
6.46852108295774

$$$$

          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 TTDC00147>
7.82390874094432

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.6417   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6417   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -1.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -4.0667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8708   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7167   -2.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7625   -4.0042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1708   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  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  2  2  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15  9  2  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20 19  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.35654732351381

><pIC50 value against TTDC00147>
7.26760624017703

$$$$

          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
   10.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -5.2417    0.0000 N   0  0  3  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
    1.9167   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7792   -5.2417    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
    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
   10.4917   -4.0042    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
   12.6292   -6.0625    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
    9.0667   -4.8292    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
    4.7792   -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
   11.2042   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -4.8167    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
   12.6292   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9125   -6.4750    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  1  1  0     0  0
  3 10  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7 13  1  0     0  0
  8 11  1  0     0  0
  9  1  1  0     0  0
 10 23  1  0     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13 24  1  0     0  0
 14  3  2  0     0  0
  5 15  1  6     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19  6  1  0     0  0
 20 38  1  0     0  0
 21  8  1  0     0  0
 22  7  1  0     0  0
 23 22  1  0     0  0
 24 19  1  0     0  0
 25 29  2  0     0  0
 26 40  1  0     0  0
 27 25  1  0     0  0
 28 31  2  0     0  0
 29 32  1  0     0  0
 30 21  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33  4  1  0     0  0
 34  4  1  0     0  0
 35 15  1  0     0  0
 36 37  1  0     0  0
  9 37  1  1     0  0
 38 34  1  0     0  0
 39 33  1  0     0  0
 40 36  1  0     0  0
 41 35  1  0     0  0
 42 35  1  0     0  0
 43 42  1  0     0  0
 44 41  1  0     0  0
 45 43  1  0     0  0
 25 28  1  0     0  0
 45 44  1  0     0  0
 20 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10.698970004336

><pIC50 value against TTDC00147>
6.49620931694282

$$$$

          11280715232D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    4.9792   -3.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -0.6417    0.0000 N   0  3  0  0  0  0           0  0  0
    3.5750   -3.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4000   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -1.0500    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1000    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -5.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3667   -2.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8667   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -3.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4500   -5.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8375   -5.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6875   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 26  2  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 11  2  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 11  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 28  2  0     0  0
 26 29  1  0     0  0
 27 15  1  0     0  0
 28 27  1  0     0  0
 29 27  2  0     0  0
 30 10  1  0     0  0
 31 21  1  0     0  0
  7  8  2  0     0  0
 14 25  1  0     0  0
M  CHG  2   9   1  16  -1
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00147>
8.39794000867204

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    3.9000   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5667   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3792   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9917   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5417   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2125   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -7.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3792   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -8.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5917   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.4250   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.4292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -8.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -8.1292    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 27  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23 12  2  0     0  0
 24  9  1  0     0  0
 25  9  2  0     0  0
 26 31  2  0     0  0
 27 32  1  0     0  0
 28 19  1  0     0  0
 29 33  2  0     0  0
 30 12  1  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 25  1  0     0  0
 34 24  2  0     0  0
 35 29  1  0     0  0
 36  7  2  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
 21 38  1  0     0  0
 26 14  1  0     0  0
 34 29  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00147>
7.52287874528034

$$$$

  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
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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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    0.9530   -0.1660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3655   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -1.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.2845    3.4064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 22  1  0  0  0  0
 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 TTDC00147>
5.52287874528034

$$$$

          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
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    5.2125   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    8.4917   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    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
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 16  1  0     0  0
 20 10  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
  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 TTDC00147>
5.80687540164554

$$$$

          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
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    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 TTDC00147>
5.15490195998574

$$$$

          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 TTDC00147>
7.06550154875643

$$$$

          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
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    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
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    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
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    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
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    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 TTDC00147>
5.73282827159699

$$$$

          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 TTDC00147>
5.75448733218585

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.2667   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7042   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -7.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7417   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -8.6917    0.0000 C   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
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 17  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 25  2  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 18  1  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 17 19  2  0     0  0
 26 18  1  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00147>
7.82390874094432

$$$$

          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 TTDC00147>
8.30980391997149

$$$$

          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 TTDC00147>
6.30102999566398

$$$$

          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 TTDC00147>
5.28316227670048

$$$$

          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 TTDC00147>
8.22184874961636

$$$$

  SciTegic06011109532D

 39 41  0  0  0  0            999 V2000
    8.7974   -6.1664    0.0000 C   0  0
    9.2060   -6.8866    0.0000 C   0  0
   10.0274   -6.8900    0.0000 C   0  0
   10.4450   -6.1781    0.0000 N   0  0
   10.0350   -5.4611    0.0000 C   0  0
    9.2073   -5.4560    0.0000 C   0  0
   11.2700   -6.1827    0.0000 S   0  0
   11.6785   -6.8994    0.0000 C   0  0
   11.0521   -5.3821    0.0000 O   0  0
   11.9783   -5.7634    0.0000 O   0  0
   12.5036   -6.9039    0.0000 C   0  0  1  0  0  0
   12.0919   -7.6232    0.0000 N   0  0
   12.9200   -6.1917    0.0000 C   0  0
   13.7451   -6.1963    0.0000 C   0  0  1  0  0  0
   14.1614   -5.4841    0.0000 C   0  0
   14.1536   -6.9131    0.0000 C   0  0
   14.9867   -5.4914    0.0000 N   0  0
   15.4030   -4.7800    0.0000 C   0  0
   14.9944   -4.0623    0.0000 C   0  0
   14.1651   -4.0603    0.0000 C   0  0
   13.7524   -4.7723    0.0000 N   0  0
   15.4099   -3.3495    0.0000 F   0  0
   13.2119   -7.3162    0.0000 C   0  0
   12.5071   -8.3362    0.0000 C   0  0
   11.2669   -7.6263    0.0000 O   0  0
   13.3320   -8.3331    0.0000 O   0  0
    7.9724   -6.1635    0.0000 C   0  0
    7.5625   -5.4476    0.0000 C   0  0
    6.7375   -5.4446    0.0000 C   0  0
    6.3305   -4.7259    0.0000 C   0  0
    5.5063   -4.7225    0.0000 C   0  0
    5.0904   -5.4361    0.0000 C   0  0
    5.5047   -6.1544    0.0000 C   0  0
    6.3276   -6.1542    0.0000 C   0  0
    4.2654   -5.4342    0.0000 F   0  0
    6.7475   -4.0140    0.0000 C   0  0
    7.5725   -4.0191    0.0000 F   0  0
    6.3395   -3.2969    0.0000 F   0  0
    7.1527   -3.2962    0.0000 F   0  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 32 35  1  0
  1  6  1  0
 30 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>
5.72124639904717

><pIC50 value against TTDC00147>
5.01322826573375

$$$$

          11280714592D 1   1.00000     0.00000     0

 44 44  0     0  0            999 V2000
    6.0375   -5.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5250   -5.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0375   -6.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5625   -6.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5625   -7.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0792   -7.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0792   -8.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6125   -8.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0042   -5.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6125   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0917   -3.5542    0.0000 N   0  3  0  0  0  0           0  0  0
    4.4792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -5.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6125   -6.3917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6125   -3.8542    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0042   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -6.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4667   -6.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0792   -6.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1417   -7.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6125   -7.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6542   -8.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0375   -7.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9917   -7.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5667   -8.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5125   -7.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2167   -8.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1792   -9.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4292   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -4.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6042   -9.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1375   -9.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0917   -9.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5667   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 16  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 40  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21 11  2  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28  5  1  0     0  0
 29  5  1  0     0  0
 30  7  1  0     0  0
 31  7  1  0     0  0
 32  8  1  0     0  0
 33  8  1  0     0  0
 34 13  2  0     0  0
 35 13  1  0     0  0
 36 10  1  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
 39 42  1  0     0  0
 40 43  2  0     0  0
 41 20  1  0     0  0
 42 41  2  0     0  0
 43 41  1  0     0  0
 44 35  1  0     0  0
 39 16  2  0     0  0
M  CHG  2  11   1  19  -1
M  END

><pIC50 value against TTDC00104>
9.04575749056067

><pIC50 value against TTDC00147>
8.09691001300806

$$$$

          11280715532D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    0.4032   -4.6277    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4032   -5.4570    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1175   -5.8694    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8363   -5.4570    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8363   -4.6277    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1175   -4.2108    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3986   -3.7984    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8277   -3.7916    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8198   -2.9669    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8144   -2.1397    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9951   -2.9735    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6445   -2.9627    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3963   -2.9737    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3145   -4.2128    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0298   -3.8024    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5304   -1.7234    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5253   -0.8970    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8057   -0.4873    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0899   -0.9100    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0983   -1.7349    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7992    0.3374    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5103    0.7553    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5038    1.5801    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4971    2.4055    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4905    3.2302    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1163   -6.6941    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4015   -7.1055    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8299   -7.1075    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3161   -7.5097    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8096   -7.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0075   -6.3893    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0260   -7.0898    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6343   -7.8272    0.0000 O   0  0  0  0  0  0           0  0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 27 30  1  0     0  0
 14 15  1  0     0  0
 27 31  1  0     0  0
  1  2  1  0     0  0
 29 32  1  0     0  0
 10 16  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.26760624017703

><pIC50 value against TTDC00147>
5.47886191629596

$$$$

          11280715062D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
   -1.2333   -0.2375    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4583   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.1000    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0958   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.9000    0.0000 N   0  3  0  0  0  0           0  0  0
   -2.3208    0.0000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6750    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    0.4583    0.0000 C   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
   -1.0750    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8875    0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333    2.5000    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.1208    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833    0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958   -1.2625    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.2000   -0.4125    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6875    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833   -1.4250    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9000   -2.2375    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0750   -2.4792    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5250   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6333    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.4833    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  1  0     0  0
  5  2  2  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11  3  1  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 12  2  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 12  1  0     0  0
 23  7  1  0     0  0
 24  6  1  0     0  0
 25  8  1  0     0  0
 26 10  1  0     0  0
 27 22  1  0     0  0
 28 13  2  0     0  0
 29 14  2  0     0  0
 30 28  1  0     0  0
 31 30  2  0     0  0
  8  6  1  0     0  0
 29 31  1  0     0  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00147>
8.30102999566398

$$$$

          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 TTDC00147>
9.15490195998574

$$$$

          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 TTDC00147>
5.08249449044745

$$$$

          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 TTDC00147>
7.30102999566398

$$$$

          11280714522D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    5.7917   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2667   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9375    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7875   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2167   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -4.5542    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  8  1  0     0  0
 21 16  1  0     0  0
 22 11  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 28  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 29  1  0     0  0
 29 24  1  0     0  0
 30 20  2  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
  3 11  1  0     0  0
 32 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.32605800136591

><pIC50 value against TTDC00147>
6.76700388960785

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    5.2625   -5.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -7.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1750   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 28  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 29  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 34  1  0     0  0
 28 35  2  0     0  0
 29 33  2  0     0  0
 30 18  1  0     0  0
 31 36  2  0     0  0
 32 23  2  0     0  0
 33 24  1  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 26  1  0     0  0
 37 25  2  0     0  0
 38 31  1  0     0  0
 39 22  1  0     0  0
 29 32  1  0     0  0
 27 13  2  0     0  0
 37 31  1  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00147>
7.88605664769316

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -4.5682   -1.6861    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5682   -2.5154    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8538   -2.9278    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1351   -2.5154    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1351   -1.6861    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8538   -1.2692    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5727   -0.8568    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1436   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1515   -0.0253    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.1569    0.8019    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9762   -0.0319    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3267   -0.0211    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5750   -0.0321    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2858   -1.2712    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.0012   -0.8608    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4410    1.2182    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4459    2.0446    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1656    2.4543    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8815    2.0316    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8730    1.2066    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1720    3.2789    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4610    3.6969    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4675    4.5230    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4742    5.3470    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4809    6.1718    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8550   -3.7525    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5698   -4.1639    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2789   -3.7470    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9932   -4.1577    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9948   -4.9833    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2761   -5.3965    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5647   -4.9835    0.0000 C   0  0  0  0  0  0           0  0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
  7 14  1  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.11350927482752

><pIC50 value against TTDC00147>
5.13966199342901

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.1125   -3.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -3.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4042   -0.2417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6417    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  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16 14  1  0     0  0
 17  5  1  0     0  0
 18  4  1  0     0  0
 19 10  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22  8  1  0     0  0
 23 16  1  0     0  0
 24  9  1  0     0  0
 25 19  1  0     0  0
 26 14  2  0     0  0
 27 16  2  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
  7  8  2  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00147>
8.30102999566398

$$$$

          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 TTDC00147>
7.88605664769316

$$$$

          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 TTDC00147>
9.52287874528034

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 25  0     0  0            999 V2000
    6.1667   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1875   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -4.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -5.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3250   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -3.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -4.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917   -3.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3375   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -5.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -5.5000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -3.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3250   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.4667    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  2  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  7  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23 19  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.20760831050175

><pIC50 value against TTDC00147>
7.16115090926274

$$$$

          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 TTDC00147>
9.39794000867204

$$$$

          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 TTDC00147>
6.50445566245355

$$$$

          11280714592D 1   1.00000     0.00000     0

 21 22  0     1  0            999 V2000
    4.7417   -2.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0542   -2.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5292   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.4000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8375   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1625   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9792   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  4  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  2  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17  9  2  0     0  0
  4 18  1  1     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 20  1  0     0  0
 16 10  1  0     0  0
 11 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00147>
5.97469413473523

$$$$

  SciTegic11161115462D

 27 29  0  0  0  0            999 V2000
    6.3113   -2.4170    0.0000 C   0  0
    5.5951   -2.8284    0.0000 C   0  0
    5.5933   -3.6498    0.0000 C   0  0
    6.3061   -4.0660    0.0000 O   0  0
    7.0223   -3.6546    0.0000 C   0  0
    7.0257   -2.8269    0.0000 C   0  0
    7.0257   -2.0043    0.0000 S   0  0
    7.4380   -1.2897    0.0000 O   0  0
    6.6130   -1.2899    0.0000 O   0  0
    7.7402   -2.4166    0.0000 C   0  0
    7.7391   -3.2440    0.0000 C   0  0
    8.4539   -3.6569    0.0000 C   0  0
    9.1703   -3.2435    0.0000 C   0  0
    9.1675   -2.4130    0.0000 C   0  0
    8.4521   -2.0039    0.0000 C   0  0
    9.8855   -3.6549    0.0000 O   0  0
    5.5967   -2.0046    0.0000 C   0  0
    5.5965   -1.1796    0.0000 O   0  0
    4.8824   -2.4173    0.0000 N   0  0
    4.1678   -2.0050    0.0000 O   0  0
   10.5993   -3.2413    0.0000 C   0  0
   11.3110   -3.6531    0.0000 C   0  0
   12.0244   -3.2402    0.0000 C   0  0
   12.0235   -2.4143    0.0000 C   0  0
   11.3034   -2.0031    0.0000 C   0  0
   10.5930   -2.4184    0.0000 C   0  0
   12.7368   -1.9997    0.0000 O   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>
9.69897000433602

><pIC50 value against TTDC00147>
6.39794000867204

$$$$

          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
    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
    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
   -1.1458   -6.5917    0.0000 O   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
    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 TTDC00147>
5.32513885926219

$$$$

          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 TTDC00147>
7.4089353929735

$$$$

          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 TTDC00147>
7.13076828026902

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.5625   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.6500   -8.0875    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5167   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6500   -8.6875    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -7.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6000   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4 10  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 21  2  0     0  0
 11 24  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16  4  2  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 26  1  0     0  0
 24 27  2  0     0  0
 25 14  1  0     0  0
 26 25  2  0     0  0
 27 25  1  0     0  0
 28 18  1  0     0  0
 22 10  1  0     0  0
 23 11  2  0     0  0
M  CHG  4   3   1   4   1  12  -1  13  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00147>
7.88605664769316

$$$$

  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 TTDC00147>
5.98589967848038

$$$$

          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 TTDC00147>
9.30102999566398

$$$$

          11280715002D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    5.6917   -7.5125    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2542   -5.4125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -7.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6542   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -8.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -5.7125    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2542   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -6.3042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 19  2  0     0  0
 15 18  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 13  1  0     0  0
 15  6  2  0     0  0
M  CHG  2   2   1   9  -1
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00147>
7.1249387366083

$$$$

          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 TTDC00147>
7.1249387366083

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.7000   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.2667    0.0000 Cl  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
    6.2167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14  4  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 24  1  0     0  0
 18 25  2  0     0  0
 19 10  2  0     0  0
 20  7  1  0     0  0
 21 13  1  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 16  1  0     0  0
 20 23  2  0     0  0
 17 11  2  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00147>
8.04575749056067

$$$$

          11280715132D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    2.7000    0.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2667    0.4083    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9750    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5375    1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2750   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -2.8542    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  2  1  0     0  0
 10  4  1  0     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  2  1  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20  9  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 24  2  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 23  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
 17 14  1  0     0  0
 30 31  2  0     0  0
 28 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00147>
5.61978875828839

$$$$

          11280715232D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.1125   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2917   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 10  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 21  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 25  2  0     0  0
  7  8  2  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00147>
8.22184874961636

$$$$

          11280714582D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    6.8250   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3000   -3.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9375   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7375   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1375   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4500   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -4.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -2.8000    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  0     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  6     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  8  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 19  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
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.25963731050576

><pIC50 value against TTDC00147>
7.30102999566398

$$$$

  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 TTDC00147>


$$$$

  CDK    9/16/09,9:54

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.7792  -16.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936  -16.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081  -16.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936  -15.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226  -16.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371  -16.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515  -16.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660  -16.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515  -15.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647  -16.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226  -15.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167  -14.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476  -15.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976  -15.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341  -14.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286  -13.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070  -13.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895  -13.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986  -14.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081  -17.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936  -18.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226  -18.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991  -12.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117  -11.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051  -11.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866  -10.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734  -11.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835  -11.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  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 
  3 20  1  6  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 11  1  0  0  0  0 
 20 22  1  0  0  0  0 
  5  6  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 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.60730304674033

><pIC50 value against TTDC00147>
6.62708799702989

$$$$

          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 TTDC00147>
5

$$$$

          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 TTDC00147>
8.04575749056067

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    1.7411  -13.5944    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7411  -14.4237    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4554  -14.8361    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1741  -14.4237    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1741  -13.5944    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4554  -13.1774    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7366  -12.7650    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1657  -12.7582    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1577  -11.9336    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1524  -11.1064    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3330  -11.9402    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9825  -11.9293    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7343  -11.9403    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0234  -13.1794    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3080  -12.7690    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8682  -10.6901    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8633   -9.8637    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1437   -9.4540    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4277   -9.8767    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4363  -10.7017    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1372   -8.6293    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8482   -8.2113    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -7.3867    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8350   -6.5613    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8283   -5.7365    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542  -15.6608    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7394  -16.0722    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1679  -16.0742    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0304  -15.6552    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3160  -16.0660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3144  -16.8916    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0331  -17.3048    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7445  -16.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3998  -17.3039    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  2  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
  6  8  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95467702121334

><pIC50 value against TTDC00147>
5.15614457737684

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    3.3417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -4.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8167   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3042   -4.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -4.5292    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
    4.3917   -3.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -4.9417    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  2  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11  3  2  0     0  0
  7 12  1  1     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
  6 16  1  6     0  0
 17 21  1  0     0  0
 18 15  2  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23  4  1  0     0  0
 24 17  1  0     0  0
 25  5  1  0     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 28 27  1  0     0  0
  2 29  1  1     0  0
  5  8  1  0     0  0
 28 25  2  0     0  0
 22 17  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.2839966563652

><pIC50 value against TTDC00147>
5.93442028527155

$$$$

          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 TTDC00147>
7.09151498112135

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    5.4500   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1625   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8542   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4875   -4.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.4167    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  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 11  1  0     0  0
 24  7  1  0     0  0
 25 19  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDC00147>
7.92081875395237

$$$$

          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 TTDC00147>
7.69897000433602

$$$$

          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 TTDC00147>
5.91364016932525

$$$$

          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 TTDC00147>
8.65757731917779

$$$$

          11280715132D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.6375    0.3583    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2042    0.3458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750    1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2125   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2250    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0250    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -0.4542    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  2  1  0     0  0
 10  4  1  0     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  2  1  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20  9  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 22  2  0     0  0
 26 25  1  0     0  0
 17 14  1  0     0  0
 24 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00147>
5.79588001734407

$$$$

  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 TTDC00147>
5.33724216831843

$$$$

          11280714442D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    2.9542   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750   -3.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2417   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.9417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5292   -2.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -3.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -3.9750    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  2  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11  7  1  0     0  0
 12 19  2  0     0  0
 13  3  2  0     0  0
  7 14  1  1     0  0
 15  9  2  0     0  0
 16 10  2  0     0  0
 17  9  1  0     0  0
 18 22  2  0     0  0
 19 23  1  0     0  0
 20 14  1  0     0  0
  6 21  1  6     0  0
 22 20  1  0     0  0
 23 20  2  0     0  0
 24 17  1  0     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27 10  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 32 27  2  0     0  0
 33 32  1  0     0  0
  2 34  1  1     0  0
  5  8  1  0     0  0
 26 31  2  0     0  0
 18 12  1  0     0  0
 33 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00147>
5.38647529714635

$$$$

          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
    0.2292   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -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 TTDC00147>
5.76447155309245

$$$$

          11280715312D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.8417   -0.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1250    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    3.4625    0.0000 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 12  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  4  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16 14  1  0     0  0
 17 16  1  0     0  0
 18 11  1  0     0  0
 19 17  1  0     0  0
 20 15  1  0     0  0
 21 19  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 26  2  0     0  0
 31 28  1  0     0  0
 27 30  1  0     0  0
  4  6  1  0     0  0
 18 16  2  0     0  0
 31 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00147>
6.34486156518862

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 I   0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  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 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00147>
7.53760200210104

$$$$

          11280715232D 1   1.00000     0.00000     0

 33 33  0     0  0            999 V2000
    5.4500   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1625   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8542   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4875   -4.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.4167    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  5  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  2  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  8  2  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 11  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 32 27  2  0     0  0
 33 31  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDC00147>
8.09691001300806

$$$$

          11280715152D 1   1.00000     0.00000     0

 22 21  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
    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
    6.6000   -2.6417    0.0000 N   0  0  3  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
    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
    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
    5.8792   -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
  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  2  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDC00147>
6

$$$$

  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 TTDC00147>
9

$$$$

          11280715232D 1   1.00000     0.00000     0

 22 21  0     0  0            999 V2000
    3.9125   -1.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9292   -2.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6417   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2000   -1.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6667   -3.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5000   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -1.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3542   -2.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2375   -3.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4917   -2.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3375   -2.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0792   -3.7250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3792   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -4.7250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0500   -4.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0792   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3792    0.0958    0.0000 O   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  8  1  0     0  0
  8  6  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  7  2  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.1249387366083

><pIC50 value against TTDC00147>
7.09691001300806

$$$$

          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 TTDC00147>
8.20760831050175

$$$$

  CDK    9/16/09,9:54

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.3804  -24.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950  -24.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341  -24.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485  -24.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630  -24.5627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341  -23.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094  -24.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950  -23.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094  -23.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094  -22.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239  -23.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094  -25.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239  -24.5627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384  -24.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528  -24.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9528  -26.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8504  -27.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479  -27.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979  -27.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5558  -28.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022  -27.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673  -24.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6673  -25.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819  -24.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775  -24.9752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947  -25.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690  -25.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880  -24.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020  -24.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187  -25.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284  -26.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155  -26.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017  -26.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469  -26.5878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  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 
 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 
 35 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00147>
6.53760200210104

$$$$

          11280714592D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    5.2667   -5.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -8.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -5.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8542   -7.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -6.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.8167   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.3000   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.0792    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  6  1  0     0  0
  5 12  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 24  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16 26  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24 32  2  0     0  0
 25 31  1  0     0  0
 26 29  1  0     0  0
 27 18  1  0     0  0
 28  9  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 27  2  0     0  0
 32 27  1  0     0  0
 33 15  2  0     0  0
 34 15  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 30 26  2  0     0  0
 25 12  2  0     0  0
 36 37  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00147>
7.61978875828839

$$$$

          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
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    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 TTDC00147>
6.33913452199613

$$$$

  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 TTDC00147>
5.44369749923271

$$$$

          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 TTDC00147>
5.74472749489669

$$$$

  CDK    9/16/09,9:54

 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.9984    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    0.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    1.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    3.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    1.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -0.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563    0.7609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478    0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    1.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 18  1  0  0  0  0 
 18 27  1  0  0  0  0 
 27 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  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 
M  END

><pIC50 value against TTDC00104>
6.13076828026902

><pIC50 value against TTDC00147>
5.2518119729938

$$$$

          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 TTDC00147>
8.56863623584101

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.7750   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5875   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7667   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6292   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -1.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4750   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4875   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  1     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.46852108295774

><pIC50 value against TTDC00147>
6.20065945054642

$$$$

          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
    7.1167   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    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 TTDC00147>
6.06048074738138

$$$$

          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 TTDC00147>
7.03151705144607

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -0.5000   -1.6250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0583   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -0.1917    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9125   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7417   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3292   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -3.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -0.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0250   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -0.3375    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  2  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 13  3  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13 28  1  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  2  2  0     0  0
 17  4  2  0     0  0
 18 12  1  0     0  0
 19 24  1  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 11  2  0     0  0
 23 11  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 30  1  0     0  0
 29 12  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32  7  1  0     0  0
 33  7  1  0     0  0
  5  7  1  0     0  0
 25 19  2  0     0  0
 31 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.46852108295774

><pIC50 value against TTDC00147>
8.44369749923271

$$$$

          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 TTDC00147>
7.65757731917779

$$$$

          11280714542D 1   1.00000     0.00000     0

 29 31  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
    5.3792   -2.9250    0.0000 C   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
    6.1292   -2.5792    0.0000 S   0  0  0  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
    4.6667   -2.5125    0.0000 C   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
    1.8042   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -3.9042    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
    3.9500   -2.9250    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
    2.5250   -1.2750    0.0000 O   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
   -2.0583   -1.7042    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
    0.3792   -0.0292    0.0000 O   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
    3.2375   -2.5125    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  1  1  0     0  0
  7  6  1  0     0  0
  8 13  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13 20  2  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16  8  2  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 14  2  0     0  0
 20 29  1  0     0  0
 21 28  2  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24 22  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  9  1  0     0  0
 28 24  1  0     0  0
 29 24  2  0     0  0
  5  4  1  0     0  0
 21 13  1  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.88605664769316

><pIC50 value against TTDC00147>
5.44369749923271

$$$$

          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
    0.0042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    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
  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 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
 25 29  1  0     0  0
 26 35  1  0     0  0
 27 25  1  0     0  0
 28 14  1  0     0  0
 29 33  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 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 TTDC00147>
6.67778070526608

$$$$

          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 TTDC00147>
8.52287874528034

$$$$

  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 TTDC00147>
5.35654732351381

$$$$

          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 TTDC00147>
6.36451625318509

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 33  0     0  0            999 V2000
   -0.5833   -1.2167    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0458   -1.5917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9583   -2.1792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4208   -2.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0833   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9250    0.9208    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.4250   -3.1542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6708   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0250   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2375   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -1.8042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5250   -1.3417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8833    1.5208    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.4708    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208   -1.9667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3958   -2.4042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8625   -2.7667    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.9833   -2.3417    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6333   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0458    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9500   -3.5542    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4375   -3.7042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.9208   -3.5417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.8750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.5083    0.0000 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 12  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  2  1  0     0  0
 16  2  1  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21  4  1  0     0  0
 22  4  1  0     0  0
 23 10  2  0     0  0
 24 10  1  0     0  0
 25  7  1  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28  8  1  0     0  0
 29 24  1  0     0  0
 30 11  2  0     0  0
 31 12  2  0     0  0
 32 30  1  0     0  0
 33 32  2  0     0  0
 33 31  1  0     0  0
M  CHG  2   6   1  17  -1
M  END

><pIC50 value against TTDC00104>
8.53760200210104

><pIC50 value against TTDC00147>
8

$$$$

  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 TTDC00147>
5

$$$$

          11280714592D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    2.1917   -5.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4917   -6.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -5.7250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0625   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -5.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -6.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583   -5.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5792   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -4.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -6.4875    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  2  1  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  6  1  0     0  0
  4 12  1  1     0  0
 13  2  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16 19  1  0     0  0
 17 16  1  0     0  0
 18 13  1  0     0  0
 19  9  2  0     0  0
 20 17  1  0     0  0
 21 15  1  0     0  0
 22 20  1  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
 18 10  1  0     0  0
 11 16  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00147>
6.26121944151563

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.2292   -7.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7042   -7.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7042   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.6667    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -6.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7500   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -8.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -7.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -4.9667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -8.5792    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 10  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 22  2  0     0  0
 20 23  1  0     0  0
 21 15  1  0     0  0
 22 21  1  0     0  0
 23 21  2  0     0  0
 24 18  1  0     0  0
 25  6  2  0     0  0
 26 17  1  0     0  0
 27 17  2  0     0  0
 28 25  1  0     0  0
 29 28  2  0     0  0
 27 29  1  0     0  0
 19 10  1  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00147>
8

$$$$

          11280715312D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.4417    0.3333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3167   -1.3417    0.0000 N   0  3  0  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.1667    0.0000 O   0  5  0  0  0  0           0  0  0
    6.0292   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    1.9875    0.0000 O   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  3  1  0     0  0
  6  3  1  0     0  0
  7 16  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 22  1  0     0  0
 13  5  2  0     0  0
 14  4  1  0     0  0
 15  4  2  0     0  0
 16  8  1  0     0  0
 17  6  2  0     0  0
 18  7  2  0     0  0
 19  6  1  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 18  1  0     0  0
 25 13  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 12 23  2  0     0  0
  5  7  1  0     0  0
 25 24  2  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00104>
7.11918640771921

><pIC50 value against TTDC00147>
7.38721614328026

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    5.4500   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1625   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8542   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4875   -4.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.4167    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  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24 11  1  0     0  0
 25 19  1  0     0  0
 26 23  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
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.61978875828839

><pIC50 value against TTDC00147>
8

$$$$

          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 TTDC00147>
5.27002571430044

$$$$

  SciTegic01161211252D

 37 39  0  0  0  0            999 V2000
    2.4911    0.7138    0.0000 C   0  0
    2.8218    1.4719    0.0000 C   0  0
    2.3261    2.1383    0.0000 C   0  0
    1.5076    2.0424    0.0000 C   0  0
    1.6708    0.6212    0.0000 C   0  0
    1.1821    1.2850    0.0000 C   0  0
    0.3997    1.0254    0.0000 C   0  0
    0.4048    0.2010    0.0000 N   0  0
    1.1904   -0.0487    0.0000 C   0  0
   -3.2181   -3.1458    0.0000 C   0  0
   -3.2193   -3.9732    0.0000 C   0  0
   -2.5044   -4.3860    0.0000 C   0  0
   -1.7880   -3.9727    0.0000 C   0  0
   -1.7909   -3.1422    0.0000 C   0  0
   -2.5062   -2.7330    0.0000 C   0  0
   -2.5087   -1.9080    0.0000 S   0  0
   -2.0879   -1.1968    0.0000 N   0  0
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   -0.8594   -1.9267    0.0000 C   0  0
   -1.2808   -2.6360    0.0000 O   0  0
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    0.3691   -2.6567    0.0000 O   0  0
   -3.2292   -1.4917    0.0000 O   0  0
   -3.1000   -2.4875    0.0000 O   0  0
   -2.5046   -5.2110    0.0000 O   0  0
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   -0.0166   -0.5082    0.0000 C   0  0
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   -3.2194   -6.4484    0.0000 C   0  0
   -3.2250   -7.2708    0.0000 C   0  0
   -3.2306   -8.0958    0.0000 C   0  0
    1.4503   -0.8317    0.0000 O   0  0
   -0.2708    1.5061    0.0000 O   0  0
   -2.4920   -0.4776    0.0000 C   0  0
   -2.0712    0.2320    0.0000 C   0  0
   -2.4754    0.9512    0.0000 C   0  0
   -1.2463    0.2224    0.0000 C   0  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
 10 11  2  0
 16 23  2  0
  1  2  2  0
 16 24  2  0
 11 12  1  0
 12 25  1  0
  5  1  1  0
 18 26  1  6
 12 13  2  0
 26 27  1  0
 27  8  1  0
  2  3  1  0
 25 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  3  0
 14 15  2  0
 30 31  1  0
 15 10  1  0
  9 32  2  0
  3  4  2  0
  7 33  2  0
 15 16  1  0
 17 34  1  0
  6  7  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
  7  8  1  0
 35 37  1  0
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00147>
6.39794000867204

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    0.9808  -16.5538    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9808  -17.3834    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6952  -17.7958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4142  -17.3834    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4142  -16.5538    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6952  -16.1367    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9762  -15.7243    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4056  -15.7174    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3977  -14.8926    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3923  -14.0652    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5728  -14.8992    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2227  -14.8883    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9739  -14.8993    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2629  -16.1387    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4526  -15.7282    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1085  -13.6488    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1034  -12.8222    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3836  -12.4124    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6676  -12.8352    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6761  -13.6604    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3771  -11.5874    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0884  -11.1694    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0819  -10.3445    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0752   -9.5189    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0686   -8.6940    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6940  -18.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9790  -19.0323    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4078  -19.0342    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9779  -19.8572    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2629  -20.2687    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2618  -21.0936    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4532  -21.5051    0.0000 C   0  0  0  0  0  0           0  0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.2572748686953

><pIC50 value against TTDC00147>
5.26280735729526

$$$$

  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 TTDC00147>
6

$$$$

  CDK    9/16/09,9:54

 46 48  0  0  0  0  0  0  0  0999 V2000
   13.4615  -25.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760  -24.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7471  -24.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0326  -25.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3180  -24.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7471  -24.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8905  -25.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760  -24.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8905  -23.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8905  -22.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6051  -24.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8905  -26.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6051  -24.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3195  -25.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0340  -24.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3195  -26.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0340  -26.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3441  -26.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9316  -27.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1290  -27.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5790  -27.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8304  -28.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6369  -28.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1833  -28.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7485  -25.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0340  -24.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7485  -26.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629  -24.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6036  -25.2502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0121  -25.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932  -24.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7260  -27.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905  -26.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839  -27.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3082  -26.4832    0.0000 C   0  0  0  0  0  0  0  0  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 
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 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 
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 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 
 33 38  1  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 
 38 40  1  0  0  0  0 
  9 10  1  0  0  0  0 
 35 41  1  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 
 41 43  1  0  0  0  0 
 20 21  1  0  0  0  0 
 37 44  1  0  0  0  0 
  9 11  1  0  0  0  0 
 44 45  1  0  0  0  0 
 21 22  2  0  0  0  0 
 44 46  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00147>
5.39794000867204

$$$$

          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 TTDC00147>
5.22914798835786

$$$$

  SciTegic01161211222D

 27 28  0  0  0  0            999 V2000
   -5.1223  -15.3041    0.0000 C   0  0
   -5.1234  -16.1315    0.0000 C   0  0
   -4.4086  -16.5444    0.0000 C   0  0
   -3.6922  -16.1310    0.0000 C   0  0
   -3.6950  -15.3005    0.0000 C   0  0
   -4.4104  -14.8914    0.0000 C   0  0
   -4.4129  -14.0664    0.0000 S   0  0
   -3.9949  -13.3534    0.0000 N   0  0
   -3.1700  -13.3604    0.0000 C   0  0  1  0  0  0
   -2.7635  -14.0783    0.0000 C   0  0
   -3.1820  -14.7893    0.0000 O   0  0
   -1.9385  -14.0853    0.0000 N   0  0
   -1.5321  -14.8032    0.0000 O   0  0
   -5.1333  -13.6500    0.0000 O   0  0
   -5.1333  -14.4708    0.0000 O   0  0
   -4.4088  -17.3694    0.0000 O   0  0
   -5.1234  -17.7817    0.0000 C   0  0
   -4.4014  -12.6355    0.0000 C   0  0
   -3.9829  -11.9245    0.0000 C   0  0
   -3.1596  -11.9330    0.0000 C   0  0
   -2.7411  -11.2228    0.0000 N   0  0
   -3.1477  -10.5039    0.0000 C   0  0
   -3.9769  -10.4996    0.0000 C   0  0
   -4.3916  -11.2103    0.0000 C   0  0
   -2.7514  -12.6494    0.0000 C   0  0
   -1.9265  -12.6564    0.0000 C   0  0
   -2.5417  -11.8458    0.0000 C   0  0
  1  2  2  0
  7 14  2  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  3 16  1  0
  7  8  1  0
 16 17  1  0
  8 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 10 12  1  0
  9 25  1  6
  6  1  1  0
 25 26  1  0
 12 13  1  0
 25 27  1  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00147>
7.2518119729938

$$$$

  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 TTDC00147>
5.45593195564972

$$$$

          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 TTDC00147>
8.53760200210104

$$$$

          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
    0.5625   -5.4625    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
   -0.1500   -6.6917    0.0000 N   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
    0.5625   -6.2792    0.0000 C   0  0  3  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
   -0.8708   -7.9292    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
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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 TTDC00147>
5.09908693226233

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.4167   -5.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9792   -5.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6917   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9750   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -5.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.8417    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  2  1  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  4  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 11  1  0     0  0
 20  8  1  0     0  0
 21  8  2  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 20  2  0     0  0
 25 21  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
 16 15  1  0     0  0
 28 24  1  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00147>
6.88605664769316

$$$$

  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
    2.5428   -0.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.0925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3994    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.7440    1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7440   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -2.5447    1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3837   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  9  1  6  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 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 TTDC00147>
5.95860731484178

$$$$

          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
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    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 TTDC00147>
6.89962945488244

$$$$

          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
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   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
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    9.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.2042   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
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   -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 TTDC00147>
6.71444269099223

$$$$

          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 TTDC00147>
7.56863623584101

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    5.1042   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0000   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -3.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8292   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -5.3250    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  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20 17  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.08618614761628

><pIC50 value against TTDC00147>
6.98716277529483

$$$$

  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 TTDC00147>
5.39794000867204

$$$$

          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
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    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
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    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 TTDC00147>
7.30980391997149

$$$$

          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 TTDC00147>
5.49485002168009

$$$$

          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 TTDC00147>
8.10790539730952

$$$$

          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 TTDC00147>
5.22184874961636

$$$$

          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 TTDC00147>
6.22914798835786

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    6.1625   -3.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4500   -3.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1792   -4.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -5.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -3.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7375   -0.5542    0.0000 N   0  3  0  0  0  0           0  0  0
    6.9167   -5.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -3.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6042   -4.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7375    0.2583    0.0000 O   0  5  0  0  0  0           0  0  0
    3.9417   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875   -5.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -4.0167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.5750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -6.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2125   -6.2375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -5.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.9667    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 10  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 12  1  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  1  1  0     0  0
 16  1  1  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21  4  1  0     0  0
 22  4  1  0     0  0
 23 11  2  0     0  0
 24 11  1  0     0  0
 25  7  1  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28 24  1  0     0  0
 29  9  2  0     0  0
 30 10  2  0     0  0
 31 29  1  0     0  0
 32 31  2  0     0  0
 30 32  1  0     0  0
M  CHG  2   6   1  17  -1
M  END

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDC00147>
7.88605664769316

$$$$

          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 TTDC00147>
8.31875876262441

$$$$

          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 TTDC00147>
5.22184874961636

$$$$

          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 TTDC00147>
6.40230481407449

$$$$

          11280715232D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.1042   -3.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -3.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917   -0.8542    0.0000 N   0  3  0  0  0  0           0  0  0
    3.7000   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -0.0417    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6000   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8375   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8125   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.2667    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  8  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  3  1  0     0  0
 13  3  2  0     0  0
 14  7  2  0     0  0
 15  7  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  2  0     0  0
 23 18  1  0     0  0
 24  6  2  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 26  2  0     0  0
 20 18  2  0     0  0
 24 27  1  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00147>
7.61978875828839

$$$$

          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 TTDC00147>
5.55909091793478

$$$$

          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 TTDC00147>
5.22914798835786

$$$$

          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 TTDC00147>
5.99567862621736

$$$$

          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
   -0.1583   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4583   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2708   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -5.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7000   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -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 TTDC00147>
5.76955107862173

$$$$

          11280715152D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    5.0000   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -3.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2875   -3.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -1.1417    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.4167    1.3333    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.9917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.2667    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
    8.5667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -4.4417    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  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
  3  9  1  6     0  0
 10 11  1  0     0  0
 11 22  2  0     0  0
 12 21  1  0     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15  5  1  0     0  0
 16 34  1  0     0  0
 17  7  1  0     0  0
 18 33  1  0     0  0
 19 26  2  0     0  0
 20  9  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 12  1  0     0  0
 24 11  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 20  1  0     0  0
 28 20  2  0     0  0
 29 17  1  0     0  0
  4 30  1  1     0  0
  6 31  1  6     0  0
 32 30  1  0     0  0
 33 32  1  0     0  0
 34 38  1  0     0  0
 35 15  2  0     0  0
 36 15  1  0     0  0
 37 31  1  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
 25 19  1  0     0  0
 10 12  2  0     0  0
 16 19  1  0     0  0
 41 40  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.63827216398241

><pIC50 value against TTDC00147>
5.03621217265444

$$$$

          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
    1.2792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    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
    1.8542   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -5.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -5.2125    0.0000 S   0  0  0  0  0  0           0  0  0
   -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 TTDC00147>
7.79588001734407

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.2625   -5.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -7.9250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3375    0.0000 F   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 27  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 28  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 10  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 34  2  0     0  0
 27 35  1  0     0  0
 28 33  1  0     0  0
 29 18  1  0     0  0
 30 36  1  0     0  0
 31 10  1  0     0  0
 32 22  1  0     0  0
 33 23  2  0     0  0
 34 29  1  0     0  0
 35 29  2  0     0  0
 36 25  2  0     0  0
 37 24  1  0     0  0
 38 30  1  0     0  0
 32 28  2  0     0  0
 13 26  1  0     0  0
 37 30  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00147>
7.53760200210104

$$$$

          11280714582D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    7.1417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417   -3.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2042   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5542   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -3.6375    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9792   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1667   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.5292    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 11  1  0     0  0
  7 15  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16 14  1  0     0  0
 17  2  2  0     0  0
 18  8  2  0     0  0
 19  7  2  0     0  0
 12 20  1  6     0  0
 21  8  1  0     0  0
 22 10  1  0     0  0
 23 20  1  0     0  0
 24 16  2  0     0  0
 25 14  2  0     0  0
 26 13  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 30 22  2  0     0  0
 31 32  2  0     0  0
 32 25  1  0     0  0
 33 30  1  0     0  0
 13  3  1  0     0  0
 33 26  2  0     0  0
 24 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00147>
7.22184874961636

$$$$

          11280714592D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    4.1792   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8500   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6542   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2792   -7.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7500   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8167   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6542   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4375   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -7.8250    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  6  1  0     0  0
  5 13  1  0     0  0
  6 16  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  8  1  0     0  0
 12  7  1  0     0  0
 13 25  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 21  1  0     0  0
 17  2  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 12  2  0     0  0
 22  6  2  0     0  0
 23 11  2  0     0  0
 24 28  2  0     0  0
 25 29  1  0     0  0
 26 19  1  0     0  0
 27 11  1  0     0  0
 28 26  1  0     0  0
 29 26  2  0     0  0
 30  7  2  0     0  0
 31 30  1  0     0  0
 32 31  2  0     0  0
 33 17  2  0     0  0
 34 17  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 21 32  1  0     0  0
 24 13  1  0     0  0
 36 37  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00147>
7.55284196865778

$$$$

          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 TTDC00147>
6.66354026615147

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    7.3585  -13.6585    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3585  -14.4879    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0727  -14.9002    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7916  -14.4879    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7916  -13.6585    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0727  -13.2416    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3539  -12.8293    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7830  -12.8225    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7751  -11.9977    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7697  -11.1706    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9504  -12.0043    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5998  -11.9935    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3516  -12.0045    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6408  -13.2436    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9255  -12.8332    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4857  -10.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4806   -9.9278    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7610   -9.5181    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0451   -9.9408    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0536  -10.7658    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7545   -8.6935    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4656   -8.2755    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4591   -7.4508    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4524   -6.6254    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4458   -5.8006    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0715  -15.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3570  -16.1361    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7852  -16.1383    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5857  -15.8526    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0729  -16.4987    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5289  -17.1859    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3234  -16.9645    0.0000 S   0  0  0  0  0  0           0  0  0
 10 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
 27 29  2  0     0  0
  7 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00147>
5.56863623584101

$$$$
